local_env
stringlengths 29
1.76k
⌀ | composition
stringlengths 2
18
| cif_p1
stringlengths 600
2.87k
| cif_symmetrized
stringlengths 625
5.31k
| atom_sequences_plusplus
stringlengths 23
192
⌀ | atom_sequences
stringlengths 2
167
⌀ | crystal_text_llm
stringlengths 38
1.14k
| crystal_system
stringclasses 7
values | slices
stringlengths 14
2.11k
| zmatrix
stringlengths 2
1.34k
⌀ | robocrys_rep
stringlengths 153
11k
⌀ | material_id
stringlengths 28
28
|
|---|---|---|---|---|---|---|---|---|---|---|---|
R3m
Zr (1a) [Pd]1[Zn]2[W]3[Zr]4561[W]2[Zn]([Pd]4)[W]6[Zn]3[Pd]5.[Zn]
Zn (1a) [Zn]#[Pd]
Pd (1a) [Zn]#[Pd]
W (1a) [Zn]1[Pd]2[Zr]3[W]4561[Zr]2[Pd]([Zn]4)[Zr]6[Pd]3[Zn]5.[Pd]
|
PdWZnZr
|
data_ZrZnPdW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.6
_cell_length_b 4.6
_cell_length_c 4.6
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrZnPdW
_chemical_formula_sum 'Zr1 Zn1 Pd1 W1'
_cell_volume 68.86
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr3 1 0.25 0.25 0.25 1.0
Zn Zn2 1 0.0 0.0 0.0 1.0
Pd Pd0 1 0.88 0.88 0.88 1.0
W W1 1 0.63 0.63 0.63 1.0
|
data_ZrZnPdW
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.6
_cell_length_b 4.6
_cell_length_c 11.27
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural ZrZnPdW
_chemical_formula_sum 'Zr3 Zn3 Pd3 W3'
_cell_volume 206.58
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 3 0.0 0.0 0.75 1.0
Zn Zn1 3 0.0 0.0 0.0 1.0
Pd Pd2 3 0.0 0.0 0.12 1.0
W W3 3 0.0 0.0 0.37 1.0
|
Zr Zn Pd W 4.6 4.6 4.6 60 60 60
|
Zr Zn Pd W
|
4.6 4.6 4.6
59 59 59
Zr
0.25 0.25 0.25
Zn
0.00 0.00 0.00
Pd
0.88 0.88 0.88
W
0.63 0.63 0.63
|
cubic
|
Zr Zn Pd W 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - - o 0 2 - o - 0 2 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 2 - - - 1 3 o - - 1 3 - o - 1 3 - - o 2 3 + o o 2 3 o + o 2 3 o o + 2 3 o o o
|
Zr
Zn 1 2.8
Pd 1 7.1 2 180
W 3 2.8 1 0 2 90
|
ZrWPdZn crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 10-coordinate geometry to three equivalent W(1), three equivalent Pd(1), and four equivalent Zn(1) atoms. All Zr(1)-W(1) bond lengths are 2.69 Å. All Zr(1)-Pd(1) bond lengths are 2.69 Å. There are three shorter (2.81 Å) and one longer (2.85 Å) Zr(1)-Zn(1) bond length. W(1) is bonded in a 10-coordinate geometry to three equivalent Zr(1), four equivalent Pd(1), and three equivalent Zn(1) atoms. There are three shorter (2.81 Å) and one longer (2.85 Å) W(1)-Pd(1) bond length. All W(1)-Zn(1) bond lengths are 2.69 Å. Pd(1) is bonded in a single-bond geometry to three equivalent Zr(1), four equivalent W(1), and one Zn(1) atom. The Pd(1)-Zn(1) bond length is 1.35 Å. Zn(1) is bonded in a single-bond geometry to four equivalent Zr(1), three equivalent W(1), and one Pd(1) atom.
|
euS9UrfIqaRuncNm2kxHecHL3pOC
|
Cm
Be (1a) [Be]=[Co]
Co (1a) [Be]=[Co]
Cd (2b) [Cd]#[Cd]
|
BeCd2Co
|
data_BeCd2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18
_cell_length_b 4.18
_cell_length_c 3.44
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeCd2Co
_chemical_formula_sum 'Be1 Cd2 Co1'
_cell_volume 60.01
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.0 0.0 0.0 1.0
Cd Cd1 1 0.0 0.09 0.72 1.0
Cd Cd2 1 0.09 0.0 0.72 1.0
Co Co3 1 0.09 0.09 0.0 1.0
|
data_BeCd2Co
_symmetry_space_group_name_H-M Cm
_cell_length_a 5.91
_cell_length_b 5.91
_cell_length_c 3.44
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural BeCd2Co
_chemical_formula_sum 'Be2 Cd4 Co2'
_cell_volume 120.01
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 2 0.0 0.0 0.0 1.0
Cd Cd1 4 0.04 0.04 0.72 1.0
Co Co2 2 0.09 0.0 0.0 1.0
|
Be Cd Cd Co 4.18 4.18 3.44 90 90 90
|
Be Cd Cd Co
|
4.2 4.2 3.4
90 90 90
Be
0.00 0.00 0.00
Cd
0.00 0.09 0.72
Cd
0.09 0.00 0.72
Co
0.09 0.09 0.00
|
tetragonal
|
Be Cd Cd Co 0 3 o o o 1 2 o o o
|
Be
Cd 1 2.5
Cd 2 0.5 1 84
Co 1 0.5 2 84 3 -89
| null |
9kEMqopmDbStpavw6ez7CaRg_EpJ
|
Cm
Sc (1a) B#[Sc]
B (1a) B#[Sc]
Sc (1a) P#[Sc]
P (1a) P#[Sc]
|
BPSc2
|
data_Sc2BP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65
_cell_length_b 3.65
_cell_length_c 5.14
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2BP
_chemical_formula_sum 'Sc2 B1 P1'
_cell_volume 68.37
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc2 1 0.0 0.0 0.57 1.0
Sc Sc3 1 0.82 0.82 0.0 1.0
B B0 1 0.0 0.0 0.0 1.0
P P1 1 0.82 0.82 0.57 1.0
|
data_Sc2BP
_symmetry_space_group_name_H-M Cm
_cell_length_a 5.16
_cell_length_b 5.16
_cell_length_c 5.14
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural Sc2BP
_chemical_formula_sum 'Sc4 B2 P2'
_cell_volume 136.73
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 2 0.0 0.0 0.57 1.0
Sc Sc1 2 0.32 0.5 0.0 1.0
B B2 2 0.0 0.0 0.0 1.0
P P3 2 0.32 0.5 0.57 1.0
|
Sc Sc B P 3.65 3.65 5.14 90 90 90
|
Sc Sc B P
|
3.6 3.6 5.1
90 90 90
Sc
0.00 0.00 0.57
Sc
0.82 0.82 0.00
B
0.00 0.00 0.00
P
0.82 0.82 0.57
|
tetragonal
|
Sc Sc B P 0 3 - - o 1 2 + + o
|
Sc
Sc 1 5.1
B 1 2.9 2 55
P 2 2.9 1 55 3 180
| null |
dAbg77bIbgWNykFT5pJ1-UP4oRbv
|
R3m
Ba (1a) [Ni]1[Y][Ni]2[Y][Ni]([Y]1)[Ba]2
Y (1a) [Ni][Y]1[Ni]2[Ba][Ni][Ba][Ni]1[Ba]2
Ni (1a) [Y][Ni]123([Y][Ba]1)[Ba][Y]3[Ba]2.[Y]
|
BaNiY
|
data_BaYNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07
_cell_length_b 5.07
_cell_length_c 5.07
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYNi
_chemical_formula_sum 'Ba1 Y1 Ni1'
_cell_volume 91.99
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.37 0.37 0.37 1.0
Y Y2 1 0.79 0.79 0.79 1.0
Ni Ni1 1 0.0 0.0 0.0 1.0
|
data_BaYNi
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.07
_cell_length_b 5.07
_cell_length_c 12.41
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural BaYNi
_chemical_formula_sum 'Ba3 Y3 Ni3'
_cell_volume 275.98
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 3 0.0 0.0 0.63 1.0
Y Y1 3 0.0 0.0 0.21 1.0
Ni Ni2 3 0.0 0.0 1.0 1.0
|
Ba Y Ni 5.07 5.07 5.07 60 60 60
|
Ba Y Ni
|
5.1 5.1 5.1
59 59 59
Ba
0.37 0.37 0.37
Y
0.79 0.79 0.79
Ni
0.00 0.00 0.00
|
cubic
|
Ba Y Ni 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - o o 0 1 o - o 0 1 o o - 1 2 + o + 1 2 o + + 1 2 + + o 1 2 + + +
|
Ba
Y 1 5.2
Ni 1 4.6 2 180
|
BaYNi is half-Heusler structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted hexagonal planar geometry to three equivalent Y(1) and three equivalent Ni(1) atoms. All Ba(1)-Y(1) bond lengths are 3.10 Å. All Ba(1)-Ni(1) bond lengths are 2.97 Å. Y(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and four equivalent Ni(1) atoms. There is one shorter (2.59 Å) and three longer (3.31 Å) Y(1)-Ni(1) bond lengths. Ni(1) is bonded in a 7-coordinate geometry to three equivalent Ba(1) and four equivalent Y(1) atoms.
|
I9wSIgl7DjkTJe0QpBKHBfYhN-32
|
P1
Ca (1a) [Ca]Br
Br (1a) [Ca]Br
Cd (1a) [Cd].[Cd]
Cd (1a) [Cd].[Cd]
|
BrCaCd2
|
data_CaCd2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84
_cell_length_b 5.84
_cell_length_c 3.95
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.03
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCd2Br
_chemical_formula_sum 'Ca1 Cd2 Br1'
_cell_volume 116.61
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca1 1 0.0 0.0 0.0 1.0
Cd Cd2 1 0.46 0.53 0.97 1.0
Cd Cd3 1 0.46 0.47 0.97 1.0
Br Br0 1 0.92 0.0 0.0 1.0
|
data_CaCd2Br
_symmetry_space_group_name_H-M P1
_cell_length_a 3.95
_cell_length_b 5.84
_cell_length_c 5.84
_cell_angle_alpha 119.98
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCd2Br
_chemical_formula_sum 'Ca1 Cd2 Br1'
_cell_volume 116.61
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.0 0.0 0.0 1.0
Cd Cd1 1 0.97 0.47 0.93 1.0
Cd Cd2 1 0.97 0.53 0.99 1.0
Br Br3 1 0.0 0.0 0.92 1.0
|
Ca Cd Cd Br 5.84 5.84 3.95 90 90 120
|
Ca Cd Cd Br
|
5.8 5.8 3.9
90 90 120
Ca
0.00 0.00 0.00
Cd
0.46 0.53 0.97
Cd
0.46 0.47 0.97
Br
0.92 0.00 0.00
|
orthorhombic
|
Ca Cd Cd Br 0 3 - o o 1 2 o o o
|
Ca
Cd 1 4.8
Cd 2 0.4 1 69
Br 1 5.4 3 74 2 130
| null |
X02T3jK4oUWEAsC2FujTQH1bNcMM
|
Cm
Ca (1a) [Ca].[Pt]
Pt (1a) [Ca].[Pt]
Cu (2b) [Ca].[Cu].[Cu].[Pt]
|
CaCu2Pt
|
data_CaCu2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92
_cell_length_b 4.92
_cell_length_c 4.92
_cell_angle_alpha 131.05
_cell_angle_beta 131.05
_cell_angle_gamma 71.73
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCu2Pt
_chemical_formula_sum 'Ca1 Cu2 Pt1'
_cell_volume 66.37
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.0 0.0 0.0 1.0
Cu Cu1 1 0.04 0.0 0.99 1.0
Cu Cu2 1 0.0 0.04 0.99 1.0
Pt Pt3 1 0.0 0.0 0.99 1.0
|
data_CaCu2Pt
_symmetry_space_group_name_H-M Fmm2
_cell_length_a 5.77
_cell_length_b 5.77
_cell_length_c 7.98
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 42
_chemical_formula_structural CaCu2Pt
_chemical_formula_sum 'Ca4 Cu8 Pt4'
_cell_volume 265.48
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x+1/2, y, z+1/2'
6 '-x+1/2, -y, z+1/2'
7 '-x+1/2, y, z+1/2'
8 'x+1/2, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, z'
11 '-x+1/2, y+1/2, z'
12 'x+1/2, -y+1/2, z'
13 'x, y+1/2, z+1/2'
14 '-x, -y+1/2, z+1/2'
15 '-x, y+1/2, z+1/2'
16 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 4 0.0 0.0 0.0 1.0
Cu Cu1 8 0.02 0.0 0.98 1.0
Pt Pt2 4 0.0 0.0 0.99 1.0
|
Ca Cu Cu Pt 4.92 4.92 4.92 131 131 71
|
Ca Cu Cu Pt
|
4.9 4.9 4.9
131 131 71
Ca
0.00 0.00 0.00
Cu
0.04 0.00 0.99
Cu
0.00 0.04 0.99
Pt
0.00 0.00 0.99
|
tetragonal
|
Ca Cu Cu Pt 0 3 o o - 0 1 o o - 0 2 o o - 1 3 o o o 2 3 o o o
|
Ca
Cu 1 4.7
Cu 2 0.2 1 89
Pt 2 0.2 3 54 1 -143
| null |
W2ksmx0RWycXmN0UACakWgHO7-kR
|
R3m
Ti (1a) [Ba][Ti]#[Bi]
Be (1a) [Be]=[Ba]
Ba (1a) [Be][Ba][Ti]
Bi (1a) [Ti]#[Bi]
|
BaBeBiTi
|
data_BaTiBeBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25
_cell_length_b 5.25
_cell_length_c 5.25
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTiBeBi
_chemical_formula_sum 'Ba1 Ti1 Be1 Bi1'
_cell_volume 102.14
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.86 0.86 0.86 1.0
Ti Ti3 1 0.71 0.71 0.71 1.0
Be Be1 1 0.0 0.0 0.0 1.0
Bi Bi2 1 0.57 0.57 0.57 1.0
|
data_BaTiBeBi
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.25
_cell_length_b 5.25
_cell_length_c 12.85
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural BaTiBeBi
_chemical_formula_sum 'Ba3 Ti3 Be3 Bi3'
_cell_volume 306.43
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 3 0.0 0.0 0.14 1.0
Ti Ti1 3 0.0 0.0 0.29 1.0
Be Be2 3 0.0 0.0 0.0 1.0
Bi Bi3 3 0.0 0.0 0.43 1.0
|
Ba Ti Be Bi 5.25 5.25 5.25 60 60 60
|
Ba Ti Be Bi
|
5.2 5.2 5.2
59 59 59
Ba
0.86 0.86 0.86
Ti
0.71 0.71 0.71
Be
0.00 0.00 0.00
Bi
0.57 0.57 0.57
|
cubic
|
Ba Ti Be Bi 0 1 o o o 0 2 + + + 1 3 o o o
|
Ba
Ti 1 1.9
Be 2 9.1 1 180
Bi 2 1.8 1 180 3 -90
|
BaBeTiBi crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted linear geometry to one Be(1), one Ti(1), and three equivalent Bi(1) atoms. The Ba(1)-Be(1) bond length is 1.86 Å. The Ba(1)-Ti(1) bond length is 1.86 Å. All Ba(1)-Bi(1) bond lengths are 3.08 Å. Be(1) is bonded in a single-bond geometry to one Ba(1) atom. Ti(1) is bonded in a linear geometry to one Ba(1) and one Bi(1) atom. The Ti(1)-Bi(1) bond length is 1.86 Å. Bi(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Ti(1) atom.
|
MUEHQSCtsNI18h8uqodjFRwFnJNN
|
P1
O (1a) O=O
O (1a) O=O
O (1a) O=O
O (1a) O=O
Sb (1a) O=[Sb]
Sb (1a) O=[Sb]
Fe (1a) [Fe]#[Fe].[O]
Li (1a) [Li]OO[Fe]
O (1a) [Li]OO[Fe][Sb].[O].[O]
O (1a) [Li]OO[Sb]
O (1a) [Li]OO[Sb]
Fe (1a) [Li]O[Fe]
O (1a) [Li]O[Fe]
Li (1a) [Li]O[Fe]O[Sb]
Li (1a) [Li]O[O].[Li][Fe][O].[Li].[Fe]
O (1a) [Li][Fe]([O])[Li].[O]
O (1a) [Li][Sb]([O])[O].[O][Sb]
Sb (1a) [Li][Sb]1OO1
O (1a) [Li][Sb]1OO1.[Li]
Fe (1a) [O].[Fe]
O (1a) [O].[Fe]
O (1a) [O].[O].[O].[O]
Li (1a) [O]OO[Sb].[Li]
O (1a) [O]O[O].[O]
O (1a) [O]O[Sb]
Sb (1a) [Sb]#[Sb]
Sb (1a) [Sb]#[Sb]
O (1a) [Sb]1OO1.[Li]
|
Fe3Li4O16Sb5
|
data_Li4Fe3Sb5O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23
_cell_length_b 6.25
_cell_length_c 10.36
_cell_angle_alpha 90.33
_cell_angle_beta 90.22
_cell_angle_gamma 118.91
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Fe3Sb5O16
_chemical_formula_sum 'Li4 Fe3 Sb5 O16'
_cell_volume 353.16
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.08 0.69 0.15 1.0
Li Li1 1 1.0 0.05 0.09 1.0
Li Li2 1 0.19 0.42 0.16 1.0
Li Li3 1 0.13 0.91 0.26 1.0
Fe Fe4 1 0.01 0.78 0.15 1.0
Fe Fe5 1 0.57 0.86 0.96 1.0
Fe Fe6 1 0.66 0.87 0.95 1.0
Sb Sb7 1 0.51 0.5 0.12 1.0
Sb Sb8 1 0.98 0.44 0.08 1.0
Sb Sb9 1 0.6 0.49 0.12 1.0
Sb Sb10 1 0.15 0.57 0.91 1.0
Sb Sb11 1 0.14 0.66 0.21 1.0
O O12 1 0.35 0.45 0.07 1.0
O O13 1 0.05 0.35 0.07 1.0
O O14 1 0.04 0.7 0.26 1.0
O O15 1 0.18 0.34 0.04 1.0
O O16 1 0.15 0.35 0.95 1.0
O O17 1 0.75 0.54 0.03 1.0
O O18 1 0.56 0.87 0.99 1.0
O O19 1 0.51 0.85 0.04 1.0
O O20 1 0.18 0.79 0.23 1.0
O O21 1 0.94 0.62 0.15 1.0
O O22 1 0.78 0.7 0.73 1.0
O O23 1 0.58 0.63 0.78 1.0
O O24 1 0.2 0.88 0.04 1.0
O O25 1 0.42 0.65 0.3 1.0
O O26 1 0.17 0.19 0.67 1.0
O O27 1 0.76 0.65 0.27 1.0
|
data_Li4Fe3Sb5O16
_symmetry_space_group_name_H-M P1
_cell_length_a 6.23
_cell_length_b 6.25
_cell_length_c 10.36
_cell_angle_alpha 90.33
_cell_angle_beta 90.22
_cell_angle_gamma 118.91
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Fe3Sb5O16
_chemical_formula_sum 'Li4 Fe3 Sb5 O16'
_cell_volume 353.16
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.08 0.69 0.15 1.0
Li Li1 1 0.13 0.91 0.26 1.0
Li Li2 1 0.19 0.42 0.16 1.0
Li Li3 1 1.0 0.05 0.09 1.0
Fe Fe4 1 0.01 0.78 0.15 1.0
Fe Fe5 1 0.57 0.86 0.96 1.0
Fe Fe6 1 0.66 0.87 0.95 1.0
Sb Sb7 1 0.14 0.66 0.21 1.0
Sb Sb8 1 0.15 0.57 0.91 1.0
Sb Sb9 1 0.51 0.5 0.12 1.0
Sb Sb10 1 0.6 0.49 0.12 1.0
Sb Sb11 1 0.98 0.44 0.08 1.0
O O12 1 0.04 0.7 0.26 1.0
O O13 1 0.05 0.35 0.07 1.0
O O14 1 0.15 0.35 0.95 1.0
O O15 1 0.17 0.19 0.67 1.0
O O16 1 0.18 0.79 0.23 1.0
O O17 1 0.18 0.34 0.04 1.0
O O18 1 0.2 0.88 0.04 1.0
O O19 1 0.35 0.45 0.07 1.0
O O20 1 0.42 0.65 0.3 1.0
O O21 1 0.51 0.85 0.04 1.0
O O22 1 0.56 0.87 0.99 1.0
O O23 1 0.58 0.63 0.78 1.0
O O24 1 0.75 0.54 0.03 1.0
O O25 1 0.76 0.65 0.27 1.0
O O26 1 0.78 0.7 0.73 1.0
O O27 1 0.94 0.62 0.15 1.0
|
Li Li Li Li Fe Fe Fe Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O 6.23 6.25 10.36 90 90 118
|
Li Li Li Li Fe Fe Fe Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O
|
6.2 6.2 10.4
90 90 118
Li
0.08 0.69 0.15
Li
1.00 0.05 0.09
Li
0.19 0.42 0.16
Li
0.13 0.91 0.26
Fe
0.01 0.78 0.15
Fe
0.57 0.86 0.96
Fe
0.66 0.87 0.95
Sb
0.51 0.50 0.12
Sb
0.98 0.44 0.08
Sb
0.60 0.49 0.12
Sb
0.15 0.57 0.91
Sb
0.14 0.66 0.21
O
0.35 0.45 0.07
O
0.05 0.35 0.07
O
0.04 0.70 0.26
O
0.18 0.34 0.04
O
0.15 0.35 0.95
O
0.75 0.54 0.03
O
0.56 0.87 0.99
O
0.51 0.85 0.04
O
0.18 0.79 0.23
O
0.94 0.62 0.15
O
0.78 0.70 0.73
O
0.58 0.63 0.78
O
0.20 0.88 0.04
O
0.42 0.65 0.30
O
0.17 0.19 0.67
O
0.76 0.65 0.27
|
triclinic
|
Li Li Li Li Fe Fe Fe Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O 0 21 - o o 0 4 o o o 0 11 o o o 0 24 o o o 1 13 + o o 1 24 + - o 1 4 + - o 1 15 + o o 2 13 o o o 2 15 o o o 2 12 o o o 2 25 o o o 3 20 o o o 3 14 o o o 3 27 - o o 4 21 - o o 4 24 o o o 4 27 - o o 5 18 o o o 5 6 o o o 7 9 o o o 7 12 o o o 7 25 o o o 7 27 o o o 8 13 + o o 9 17 o o o 9 27 o o o 10 16 o o o 10 26 o o o 11 20 o o o 11 14 o o o 11 25 o o o 12 15 o o o 13 15 o o o 14 20 o o o 14 27 - o o 15 16 o o - 16 26 o o o 18 19 o o + 20 25 o o o 21 27 o o o 22 23 o o o 22 26 + + o 23 26 o o o 25 27 o o o
|
Li
Li 1 3.8
Li 1 2.1 2 26
Li 1 1.7 3 128 2 145
Fe 1 0.9 4 55 3 168
Fe 4 7.8 3 93 1 168
Fe 6 0.5 4 100 3 58
Sb 3 1.9 2 100 1 -142
Sb 8 3.2 3 160 2 -36
Sb 8 0.6 3 157 9 -19
Sb 6 2.4 7 137 4 63
Sb 1 0.8 5 127 4 23
O 8 1.0 3 43 10 118
O 3 1.2 13 82 2 -55
O 12 0.9 4 41 1 -97
O 14 0.9 13 30 3 -142
O 11 1.4 6 99 7 51
O 10 1.3 8 127 9 26
O 6 0.3 7 116 11 134
O 13 2.2 8 84 1 53
O 12 0.8 15 59 4 10
O 9 1.5 18 56 10 -60
O 7 2.8 6 125 19 165
O 23 1.2 7 51 6 -24
O 5 1.5 1 75 20 20
O 12 2.0 3 66 21 -41
O 24 2.9 17 63 11 -106
O 22 1.7 10 61 8 49
| null |
hZVK13DEQE6PNl3qyZSRxrdr_hNX
|
P1
Nb (1a) [Hf][Nb][Hf]
Nb (1a) [Hf][Nb][Hf]
Hf (1a) [Nb][Hf]([Hf])([Hf])[Nb]
Hf (1a) [Nb][Hf]([Hf])([Hf])[Nb]
|
Hf2Nb2
|
data_HfNb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04
_cell_length_b 3.05
_cell_length_c 5.31
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNb
_chemical_formula_sum 'Hf2 Nb2'
_cell_volume 81.5
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.78 0.52 0.58 1.0
Hf Hf1 1 0.26 0.52 0.72 1.0
Nb Nb2 1 0.78 0.0 0.84 1.0
Nb Nb3 1 0.26 0.0 0.47 1.0
|
data_HfNb
_symmetry_space_group_name_H-M P2
_cell_length_a 5.04
_cell_length_b 3.05
_cell_length_c 5.31
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 3
_chemical_formula_structural HfNb
_chemical_formula_sum 'Hf2 Nb2'
_cell_volume 81.5
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 2 0.24 0.52 0.57 1.0
Nb Nb1 2 0.24 0.0 0.32 1.0
|
Hf Hf Nb Nb 5.04 3.05 5.31 90 90 90
|
Hf Hf Nb Nb
|
5.0 3.0 5.3
90 90 90
Hf
0.78 0.52 0.58
Hf
0.26 0.52 0.72
Nb
0.78 0.00 0.84
Nb
0.26 0.00 0.47
|
orthorhombic
|
Hf Hf Nb Nb 0 2 o o o 0 2 o + o 1 3 o o o 1 3 o + o
|
Hf
Hf 1 2.7
Nb 1 2.1 2 80
Nb 2 2.1 1 80 3 -79
| null |
vuesqtpH8zEkHGBFp8mOd96EWIoW
|
P1
Al (1a) [Al]#[Ni]
Ni (1a) [Al]#[Ni]
Ni (1a) [Ni]#[Hg]
Hg (1a) [Ni]#[Hg]
|
AlHgNi2
|
data_AlNi2Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76
_cell_length_b 4.76
_cell_length_c 4.47
_cell_angle_alpha 104.08
_cell_angle_beta 104.08
_cell_angle_gamma 35.78
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlNi2Hg
_chemical_formula_sum 'Al1 Ni2 Hg1'
_cell_volume 57.14
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.03 0.0 0.41 1.0
Ni Ni2 1 0.83 0.0 0.27 1.0
Ni Ni3 1 0.42 0.0 0.15 1.0
Hg Hg1 1 0.51 0.0 0.97 1.0
|
data_AlNi2Hg
_symmetry_space_group_name_H-M P1
_cell_length_a 2.92
_cell_length_b 4.47
_cell_length_c 4.76
_cell_angle_alpha 104.08
_cell_angle_beta 107.89
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlNi2Hg
_chemical_formula_sum 'Al1 Ni2 Hg1'
_cell_volume 57.14
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.0 0.41 0.03 1.0
Ni Ni1 1 0.0 0.15 0.42 1.0
Ni Ni2 1 0.0 0.27 0.83 1.0
Hg Hg3 1 0.0 0.97 0.51 1.0
|
Al Ni Ni Hg 4.76 4.76 4.47 104 104 35
|
Al Ni Ni Hg
|
4.8 4.8 4.5
104 104 35
Al
0.03 0.00 0.41
Ni
0.83 0.00 0.27
Ni
0.42 0.00 0.15
Hg
0.51 0.00 0.97
|
monoclinic
|
Al Ni Ni Hg 0 1 - o o 2 3 o o -
|
Al
Ni 1 4.0
Ni 2 1.9 1 25
Hg 1 3.0 3 83 2 0
| null |
g57IWKnuT74iGxCBB9EGwyDsjtZO
|
R3m
Tc (1a) [Ag][Pb@]12[Hg]3[Pb@]45[Ag@@]62[Tc]273([Hg]1[Pb@]6([Hg]52)[Ag]7)[Ag]4.[Hg]
Pb (1a) [Ag][Tc@]12[Hg][Tc@@]34[Ag@@]52[Tc@@]([Hg]1)([Hg]3)[Ag][Pb@]5([Ag]4)[Hg]
Hg (1a) [Pb][Ag@]12[Tc]3[Ag@]45[Pb@@]62[Hg]273([Tc]1[Ag@]6([Tc]52)[Pb]7)[Pb]4.[Tc]
Ag (1a) [Tc][Ag]1234[Pb][Hg@]56[Pb@@]74[Hg@]([Pb]1)([Tc]3[Hg@@]7([Pb]2)[Tc]5)[Tc]6
|
AgHgPbTc
|
data_TcAgHgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97
_cell_length_b 4.97
_cell_length_c 4.97
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcAgHgPb
_chemical_formula_sum 'Tc1 Ag1 Hg1 Pb1'
_cell_volume 86.75
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tc Tc3 1 0.0 0.0 0.0 1.0
Ag Ag0 1 0.76 0.76 0.76 1.0
Hg Hg1 1 0.27 0.27 0.27 1.0
Pb Pb2 1 0.51 0.51 0.51 1.0
|
data_TcAgHgPb
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.97
_cell_length_b 4.97
_cell_length_c 12.17
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural TcAgHgPb
_chemical_formula_sum 'Tc3 Ag3 Hg3 Pb3'
_cell_volume 260.25
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tc Tc0 3 0.0 0.0 0.0 1.0
Ag Ag1 3 0.0 0.0 0.24 1.0
Hg Hg2 3 0.0 0.0 0.73 1.0
Pb Pb3 3 0.0 0.0 0.49 1.0
|
Tc Ag Hg Pb 4.97 4.97 4.97 60 60 60
|
Tc Ag Hg Pb
|
5.0 5.0 5.0
59 59 59
Tc
0.00 0.00 0.00
Ag
0.76 0.76 0.76
Hg
0.27 0.27 0.27
Pb
0.51 0.51 0.51
|
cubic
|
Tc Ag Hg Pb 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o - 0 3 - - o 0 3 - o - 0 3 - o o 0 3 o - - 0 3 o - o 0 3 o o - 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o o + 1 2 o + o 1 2 o + + 1 2 + o o 1 2 + o + 1 2 + + o 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o
|
Tc
Ag 1 9.3
Hg 1 3.3 2 0
Pb 3 2.9 2 0 1 90
|
TcAgHgPb crystallizes in the trigonal R3m space group. Tc(1) is bonded in a 14-coordinate geometry to four equivalent Ag(1), four equivalent Hg(1), and six equivalent Pb(1) atoms. There is one shorter (2.96 Å) and three longer (3.07 Å) Tc(1)-Ag(1) bond lengths. There are three shorter (2.97 Å) and one longer (3.29 Å) Tc(1)-Hg(1) bond length. There are three shorter (3.42 Å) and three longer (3.61 Å) Tc(1)-Pb(1) bond lengths. Ag(1) is bonded in a distorted body-centered cubic geometry to four equivalent Tc(1) and four equivalent Pb(1) atoms. There is one shorter (2.96 Å) and three longer (3.07 Å) Ag(1)-Pb(1) bond lengths. Hg(1) is bonded in a 8-coordinate geometry to four equivalent Tc(1) and four equivalent Pb(1) atoms. There is one shorter (2.96 Å) and three longer (3.07 Å) Hg(1)-Pb(1) bond lengths. Pb(1) is bonded in a distorted body-centered cubic geometry to six equivalent Tc(1), four equivalent Ag(1), and four equivalent Hg(1) atoms.
|
-150pndQuIDdQAG_iAdBWwlfLx-y
|
Cm
Rh (1a) B#[Rh]
Sb (1a) B#[Sb]
Sb (1a) [Rh]#[Sb]
B (1a) [Sb][B]#[Rh]
|
BRhSb2
|
data_BSb2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01
_cell_length_b 7.01
_cell_length_c 7.01
_cell_angle_alpha 28.42
_cell_angle_beta 28.42
_cell_angle_gamma 28.42
_symmetry_Int_Tables_number 1
_chemical_formula_structural BSb2Rh
_chemical_formula_sum 'B1 Sb2 Rh1'
_cell_volume 68.88
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.0 0.0 0.0 1.0
Sb Sb2 1 0.0 0.0 0.91 1.0
Sb Sb3 1 0.0 0.0 0.25 1.0
Rh Rh1 1 0.0 0.0 0.08 1.0
|
data_BSb2Rh
_symmetry_space_group_name_H-M Cm
_cell_length_a 5.96
_cell_length_b 3.44
_cell_length_c 7.01
_cell_angle_alpha 90.0
_cell_angle_beta 106.47
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural BSb2Rh
_chemical_formula_sum 'B2 Sb4 Rh2'
_cell_volume 137.77
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 2 0.0 0.0 0.0 1.0
Sb Sb1 2 0.0 0.0 0.09 1.0
Sb Sb2 2 0.0 0.0 0.75 1.0
Rh Rh3 2 0.0 0.0 0.92 1.0
|
B Sb Sb Rh 7.01 7.01 7.01 28 28 28
|
B Sb Sb Rh
|
7.0 7.0 7.0
28 28 28
B
0.00 0.00 0.00
Sb
0.00 0.00 0.91
Sb
0.00 0.00 0.25
Rh
0.00 0.00 0.08
|
trigonal
|
B Sb Sb Rh 0 1 o o - 0 3 o o o 2 3 o o o
|
B
Sb 1 6.4
Sb 1 1.8 2 0
Rh 1 0.6 3 0 2 0
| null |
1Mk0DkBIN9eEE8ULbn2x3vofbC79
|
R3m
Sr (1a) [Ru][Sr][Eu]
Sr (1a) [Sr]=[Eu]
Ru (1a) [Sr]=[Ru]
Eu (1a) [Sr][Eu][Sr]
|
EuRuSr2
|
data_Sr2EuRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53
_cell_length_b 5.53
_cell_length_c 5.53
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2EuRu
_chemical_formula_sum 'Sr2 Eu1 Ru1'
_cell_volume 119.28
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr2 1 0.95 0.95 0.95 1.0
Sr Sr3 1 0.86 0.86 0.86 1.0
Eu Eu0 1 0.91 0.91 0.91 1.0
Ru Ru1 1 0.0 0.0 0.0 1.0
|
data_Sr2EuRu
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.53
_cell_length_b 5.53
_cell_length_c 13.53
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural Sr2EuRu
_chemical_formula_sum 'Sr6 Eu3 Ru3'
_cell_volume 357.84
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 3 0.0 0.0 0.05 1.0
Sr Sr1 3 0.0 0.0 0.14 1.0
Eu Eu2 3 0.0 0.0 0.09 1.0
Ru Ru3 3 0.0 0.0 0.0 1.0
|
Sr Sr Eu Ru 5.53 5.53 5.53 60 60 60
|
Sr Sr Eu Ru
|
5.5 5.5 5.5
59 59 59
Sr
0.95 0.95 0.95
Sr
0.86 0.86 0.86
Eu
0.91 0.91 0.91
Ru
0.00 0.00 0.00
|
cubic
|
Sr Sr Eu Ru 0 2 o o o 0 3 + + + 1 2 o o o
|
Sr
Sr 1 1.2
Eu 1 0.5 2 0
Ru 2 11.6 3 180 1 -90
| null |
ioFphf7e4fw1EYHw9EMSkEJlgAVi
|
R3m
Ge (1a) [Ge]#[Ge].[Ge].[Ge]
Zn (1a) [Zn]#[Ge].[Zn].[Ge].[Ge]
Zn (1a) [Zn]#[Zn]
Ge (3b) [Ge].[Ge].[Ge]
|
Ge4Zn2
|
data_ZnGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52
_cell_length_b 5.52
_cell_length_c 5.52
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnGe2
_chemical_formula_sum 'Zn2 Ge4'
_cell_volume 118.89
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn4 1 0.0 0.0 0.0 1.0
Zn Zn5 1 0.95 0.95 0.95 1.0
Ge Ge0 1 0.93 0.93 0.88 1.0
Ge Ge1 1 0.88 0.93 0.93 1.0
Ge Ge2 1 0.93 0.88 0.93 1.0
Ge Ge3 1 0.88 0.88 0.88 1.0
|
data_ZnGe2
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.52
_cell_length_b 5.52
_cell_length_c 13.52
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural ZnGe2
_chemical_formula_sum 'Zn6 Ge12'
_cell_volume 356.66
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 3 0.0 0.0 0.0 1.0
Zn Zn1 3 0.0 0.0 0.05 1.0
Ge Ge2 9 0.03 0.02 0.09 1.0
Ge Ge3 3 0.0 0.0 0.12 1.0
|
Zn Zn Ge Ge Ge Ge 5.52 5.52 5.52 60 60 60
|
Zn Zn Ge Ge Ge Ge
|
5.5 5.5 5.5
59 59 59
Zn
0.00 0.00 0.00
Zn
0.95 0.95 0.95
Ge
0.93 0.93 0.88
Ge
0.88 0.93 0.93
Ge
0.93 0.88 0.93
Ge
0.88 0.88 0.88
|
cubic
|
Zn Zn Ge Ge Ge Ge 0 1 - - - 1 4 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o
|
Zn
Zn 1 12.8
Ge 2 0.5 1 18
Ge 3 0.3 2 75 1 31
Ge 4 0.3 3 60 2 -81
Ge 3 0.5 5 73 4 -80
| null |
x5Cl3AOHYpQO9frOSKKCinxAesdN
|
Cm
Ag (1a) Cl[Ag]
Ba (1a) [Cl].[Ba]
Cl (1a) [Cl].[Ba]
|
AgBaCl
|
data_BaAgCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09
_cell_length_b 7.05
_cell_length_c 3.98
_cell_angle_alpha 74.19
_cell_angle_beta 73.09
_cell_angle_gamma 32.72
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAgCl
_chemical_formula_sum 'Ba1 Ag1 Cl1'
_cell_volume 102.64
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba1 1 0.76 0.86 0.84 1.0
Ag Ag0 1 0.76 0.86 0.24 1.0
Cl Cl2 1 0.76 0.86 0.88 1.0
|
data_BaAgCl
_symmetry_space_group_name_H-M Imm2
_cell_length_a 3.98
_cell_length_b 12.96
_cell_length_c 3.98
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 44
_chemical_formula_structural BaAgCl
_chemical_formula_sum 'Ba2 Ag2 Cl2'
_cell_volume 205.42
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, z+1/2'
7 '-x+1/2, y+1/2, z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 2 0.0 0.0 0.6 1.0
Ag Ag1 2 0.0 0.0 0.0 1.0
Cl Cl2 2 0.0 0.0 0.65 1.0
|
Ba Ag Cl 7.09 7.05 3.98 74 73 32
|
Ba Ag Cl
|
7.1 7.0 4.0
74 73 32
Ba
0.76 0.86 0.84
Ag
0.76 0.86 0.24
Cl
0.76 0.86 0.88
|
orthorhombic
|
Ba Ag Cl 0 2 o o o 0 1 o o + 1 2 o o -
|
Ba
Ag 1 2.4
Cl 1 0.2 2 180
| null |
L0CnihR8_YU90RZrHDbDoPU_vlrn
|
R3m
Na (1a) [Na][Ag].[Re]
Cu (1a) [Na][Ag]1[Re][Ag]([Na])[Re]2[Ag]([Re]1[Cu]2[Ag])[Na]
Ag (1a) [Na][Ag][Cu]
Re (1a) [Na][Ag][Cu]1[Ag]([Re]1([Na])([Cu])([Cu])[Ag][Na])[Na]
|
AgCuNaRe
|
data_NaCuReAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55
_cell_length_b 4.55
_cell_length_c 4.55
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCuReAg
_chemical_formula_sum 'Na1 Cu1 Re1 Ag1'
_cell_volume 66.7
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na2 1 0.0 0.0 0.0 1.0
Cu Cu1 1 0.61 0.61 0.61 1.0
Re Re3 1 0.22 0.22 0.22 1.0
Ag Ag0 1 0.83 0.83 0.83 1.0
|
data_NaCuReAg
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.55
_cell_length_b 4.55
_cell_length_c 11.15
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural NaCuReAg
_chemical_formula_sum 'Na3 Cu3 Re3 Ag3'
_cell_volume 200.1
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 3 0.0 0.0 0.0 1.0
Cu Cu1 3 0.0 0.0 0.39 1.0
Re Re2 3 0.0 0.0 0.78 1.0
Ag Ag3 3 0.0 0.0 0.17 1.0
|
Na Cu Re Ag 4.55 4.55 4.55 60 60 60
|
Na Cu Re Ag
|
4.6 4.6 4.6
59 59 59
Na
0.00 0.00 0.00
Cu
0.61 0.61 0.61
Re
0.22 0.22 0.22
Ag
0.83 0.83 0.83
|
cubic
|
Na Cu Re Ag 0 3 - - - 0 1 o - - 0 1 - o - 0 1 - - o 0 2 o o o 0 2 o o - 0 2 - o o 0 2 o - o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 1 2 o o + 1 2 o + o 1 2 + o o 2 3 - - o 2 3 - o - 2 3 o - -
|
Na
Cu 1 6.8
Re 1 2.5 2 0
Ag 2 2.5 3 180 1 -90
|
NaReAgCu crystallizes in the trigonal R3m space group. Na(1) is bonded in a 1-coordinate geometry to one Re(1), one Ag(1), and three equivalent Cu(1) atoms. The Na(1)-Re(1) bond length is 2.44 Å. The Na(1)-Ag(1) bond length is 1.91 Å. All Na(1)-Cu(1) bond lengths are 2.70 Å. Re(1) is bonded in a distorted single-bond geometry to one Na(1) atom. Ag(1) is bonded in a single-bond geometry to one Na(1) and one Cu(1) atom. The Ag(1)-Cu(1) bond length is 2.44 Å. Cu(1) is bonded in a 4-coordinate geometry to three equivalent Na(1) and one Ag(1) atom.
|
TkYkfx3yL5QlG7j6dyeYqQAlCXyO
|
R3m
Na (1a) [Na][In]1[Nb][In]2[Tl]3[Nb@@]41[In]3[Tl]4[In]1[Tl]2[Nb]1
Nb (1a) [Na][In][Tl]1[In]([Nb]1[In]([Tl])[Tl])[Na].[Na][In].[Tl]
Tl (1a) [Na][Nb][In][Nb]([Tl]([Na])[Na])([In]=[Nb])[In]=[Nb]
In (1a) [Na][Tl]([Nb])[Na].[Na][In][Nb][Tl]=[Nb].[Na][Tl][Nb]
|
InNaNbTl
|
data_NaNbTlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06
_cell_length_b 5.06
_cell_length_c 5.06
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNbTlIn
_chemical_formula_sum 'Na1 Nb1 Tl1 In1'
_cell_volume 91.53
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na1 1 0.0 0.0 0.0 1.0
Nb Nb2 1 0.58 0.58 0.58 1.0
Tl Tl3 1 0.37 0.37 0.37 1.0
In In0 1 0.79 0.79 0.79 1.0
|
data_NaNbTlIn
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.06
_cell_length_b 5.06
_cell_length_c 12.39
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural NaNbTlIn
_chemical_formula_sum 'Na3 Nb3 Tl3 In3'
_cell_volume 274.59
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 3 0.0 0.0 0.0 1.0
Nb Nb1 3 0.0 0.0 0.42 1.0
Tl Tl2 3 0.0 0.0 0.63 1.0
In In3 3 0.0 0.0 0.21 1.0
|
Na Nb Tl In 5.06 5.06 5.06 60 60 60
|
Na Nb Tl In
|
5.1 5.1 5.1
59 59 59
Na
0.00 0.00 0.00
Nb
0.58 0.58 0.58
Tl
0.37 0.37 0.37
In
0.79 0.79 0.79
|
cubic
|
Na Nb Tl In 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 2 3 - o o 2 3 o - o 2 3 o o -
|
Na
Nb 1 7.2
Tl 2 2.6 1 0
In 2 2.6 3 180 1 -90
|
NaNbTlIn crystallizes in the trigonal R3m space group. Na(1) is bonded in a 10-coordinate geometry to three equivalent Nb(1), three equivalent Tl(1), and four equivalent In(1) atoms. All Na(1)-Nb(1) bond lengths are 3.12 Å. All Na(1)-Tl(1) bond lengths are 2.95 Å. There is one shorter (2.62 Å) and three longer (3.29 Å) Na(1)-In(1) bond lengths. Nb(1) is bonded in a 11-coordinate geometry to three equivalent Na(1), four equivalent Tl(1), and four equivalent In(1) atoms. There is one shorter (2.62 Å) and three longer (3.29 Å) Nb(1)-Tl(1) bond lengths. There is one shorter (2.62 Å) and three longer (3.29 Å) Nb(1)-In(1) bond lengths. Tl(1) is bonded in a 10-coordinate geometry to three equivalent Na(1), four equivalent Nb(1), and three equivalent In(1) atoms. All Tl(1)-In(1) bond lengths are 3.12 Å. In(1) is bonded in a 11-coordinate geometry to four equivalent Na(1), four equivalent Nb(1), and three equivalent Tl(1) atoms.
|
vpg-H054z16o63WctWv4XzJdP_jz
|
P1
V (1a) [V].[Ga]
Ga (1a) [V].[Ga]
V (1a) [V][V][Pd].[Ga]
Pd (1a) [V][V][Pd].[Ga]
|
GaPdV2
|
data_V2GaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81
_cell_length_b 4.81
_cell_length_c 4.81
_cell_angle_alpha 133.57
_cell_angle_beta 133.57
_cell_angle_gamma 67.77
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2GaPd
_chemical_formula_sum 'V2 Ga1 Pd1'
_cell_volume 57.35
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V2 1 0.0 0.0 0.0 1.0
V V3 1 0.9 0.0 1.0 1.0
Ga Ga0 1 0.0 0.0 0.99 1.0
Pd Pd1 1 0.0 0.9 1.0 1.0
|
data_V2GaPd
_symmetry_space_group_name_H-M Cm
_cell_length_a 5.36
_cell_length_b 5.36
_cell_length_c 4.81
_cell_angle_alpha 90.0
_cell_angle_beta 123.88
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural V2GaPd
_chemical_formula_sum 'V4 Ga2 Pd2'
_cell_volume 114.7
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 2 0.5 0.5 0.0 1.0
V V1 2 0.5 0.5 0.9 1.0
Ga Ga2 2 0.0 0.0 0.01 1.0
Pd Pd3 2 0.39 0.5 0.9 1.0
|
V V Ga Pd 4.81 4.81 4.81 133 133 67
|
V V Ga Pd
|
4.8 4.8 4.8
133 133 67
V
0.00 0.00 0.00
V
0.90 0.00 1.00
Ga
0.00 0.00 0.99
Pd
0.00 0.90 1.00
|
tetragonal
|
V V Ga Pd 0 2 o o - 0 1 - o - 0 3 o - - 1 3 + - o 1 2 + o o 2 3 o - o
|
V
V 1 4.3
Ga 1 4.8 2 134
Pd 1 4.3 2 68 3 130
| null |
8czp_rwM-MrgzpTWNU4S21KeZGwp
|
Cm
Al (1a) [Al]#[Al]
Al (1a) [Al]#[Al]
As (1a) [Al]#[Sb].[Al]#[Sb].[As].[As].[As].[As].[As]
Sb (1a) [Al][Al][Sb]
|
Al2AsSb
|
data_Al2SbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39
_cell_length_b 3.39
_cell_length_c 7.02
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2SbAs
_chemical_formula_sum 'Al2 Sb1 As1'
_cell_volume 80.76
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.7 0.7 0.57 1.0
Al Al1 1 0.7 0.7 0.45 1.0
Sb Sb3 1 0.0 0.0 0.51 1.0
As As2 1 0.0 0.0 0.0 1.0
|
data_Al2SbAs
_symmetry_space_group_name_H-M Cm
_cell_length_a 4.8
_cell_length_b 4.8
_cell_length_c 7.02
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural Al2SbAs
_chemical_formula_sum 'Al4 Sb2 As2'
_cell_volume 161.53
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 2 0.2 0.5 0.45 1.0
Al Al1 2 0.2 0.5 0.57 1.0
Sb Sb2 2 0.0 0.0 0.51 1.0
As As3 2 0.0 0.0 0.0 1.0
|
Al Al Sb As 3.39 3.39 7.02 90 90 90
|
Al Al Sb As
|
3.4 3.4 7.0
90 90 90
Al
0.70 0.70 0.57
Al
0.70 0.70 0.45
Sb
0.00 0.00 0.51
As
0.00 0.00 0.00
|
tetragonal
|
Al Al Sb As 0 1 o o o 0 2 + + o 0 3 + + + 0 3 + o + 0 3 o + + 1 2 + + o 1 3 + + + 1 3 + + o 1 3 + o o 1 3 o + o 2 3 o o + 2 3 o o o 3 3 + o o 3 3 o + o
|
Al
Al 1 0.8
Sb 1 3.4 2 83
As 3 3.6 2 83 1 180
| null |
1FCrFRiAkyAC0m6iATqswzlJHM_l
|
R3m
Ru (1a) [Ru]#[Rh]
Rh (1a) [Ru]#[Rh]
Hf (1a) [Ru][Hf]([Rh])([Rh])([Rh])([Ru])[Ru]
|
HfRhRu
|
data_HfRuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.3
_cell_length_b 4.3
_cell_length_c 4.3
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfRuRh
_chemical_formula_sum 'Hf1 Ru1 Rh1'
_cell_volume 56.28
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.56 0.56 0.56 1.0
Ru Ru2 1 0.0 0.0 0.0 1.0
Rh Rh1 1 0.04 0.04 0.04 1.0
|
data_HfRuRh
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.3
_cell_length_b 4.3
_cell_length_c 10.54
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural HfRuRh
_chemical_formula_sum 'Hf3 Ru3 Rh3'
_cell_volume 168.84
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 3 0.0 0.0 0.44 1.0
Ru Ru1 3 0.0 0.0 0.0 1.0
Rh Rh2 3 0.0 0.0 0.96 1.0
|
Hf Ru Rh 4.3 4.3 4.3 60 60 60
|
Hf Ru Rh
|
4.3 4.3 4.3
59 59 59
Hf
0.56 0.56 0.56
Ru
0.00 0.00 0.00
Rh
0.04 0.04 0.04
|
cubic
|
Hf Ru Rh 0 2 o o + 0 2 o + o 0 2 o + + 0 2 + o o 0 2 + o + 0 2 + + o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 o o o
|
Hf
Ru 1 5.9
Rh 2 0.4 1 0
|
HfRuRh crystallizes in the trigonal R3m space group. Hf(1) is bonded to three equivalent Ru(1) and three equivalent Rh(1) atoms to form distorted edge-sharing HfRu3Rh3 octahedra. All Hf(1)-Ru(1) bond lengths are 2.72 Å. All Hf(1)-Rh(1) bond lengths are 3.17 Å. Ru(1) is bonded in a distorted single-bond geometry to three equivalent Hf(1) and one Rh(1) atom. The Ru(1)-Rh(1) bond length is 0.44 Å. Rh(1) is bonded in a single-bond geometry to three equivalent Hf(1) and one Ru(1) atom.
|
3UfgqSEoy3UyCFXzMTy8_NXHWwWY
|
R3m
Nb (1a) [Hg]12[La@]34[Hf@]56[Hg]7893[La]3%102[Hg]2%11%12%13[La]%14%151[Hg]1%1645[Hf@]2%14[La]69%13%16([Nb]73%11%151)[Hf@@]8%10%12
Hf (1a) [La@@]123[Nb@]45[Hg]6782[La]29%10%115[Hg]5%1234[Hf]3472[Hg@]21[La@@]16[Nb@]89[Hg]6%1141[La]532[Nb@]%10%126
La (1a) [Nb]12345[Hf]678[Hg]9%101[Hf]1%11%124[Hg]4%133[Hf]3%142[La]2%15%16%1756914[Nb]73[Hf]13%17[Nb]8%102[Hg]%12%163[Nb]%11%13%14%151
Hg (1a) [Nb]12[Hf]345[Nb]678[Hf]9%101[Hg]1%1136[Nb]36%125[Hf@@]52[Nb]2%13%101[La@]89[Hf]%11%12%13([La@@]473)[La@]652
|
HfHgLaNb
|
data_LaHfNbHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.0
_cell_length_b 5.0
_cell_length_c 5.0
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaHfNbHg
_chemical_formula_sum 'La1 Hf1 Nb1 Hg1'
_cell_volume 88.37
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La2 1 0.77 0.77 0.77 1.0
Hf Hf0 1 0.54 0.54 0.54 1.0
Nb Nb3 1 0.0 0.0 0.0 1.0
Hg Hg1 1 0.3 0.3 0.3 1.0
|
data_LaHfNbHg
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.0
_cell_length_b 5.0
_cell_length_c 12.25
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural LaHfNbHg
_chemical_formula_sum 'La3 Hf3 Nb3 Hg3'
_cell_volume 265.1
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 3 0.0 0.0 0.23 1.0
Hf Hf1 3 0.0 0.0 0.46 1.0
Nb Nb2 3 0.0 0.0 0.0 1.0
Hg Hg3 3 0.0 0.0 0.7 1.0
|
La Hf Nb Hg 5.0 5.0 5.0 60 60 60
|
La Hf Nb Hg
|
5.0 5.0 5.0
59 59 59
La
0.77 0.77 0.77
Hf
0.54 0.54 0.54
Nb
0.00 0.00 0.00
Hg
0.30 0.30 0.30
|
cubic
|
La Hf Nb Hg 0 2 + o + 0 2 o + + 0 2 + + o 0 2 + + + 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 3 o o + 0 3 o + o 0 3 + o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 - o o 2 3 o - o 2 3 o o -
|
La
Hf 1 2.8
Nb 2 6.6 1 180
Hg 2 2.9 3 0 1 -90
|
LaHfNbHg crystallizes in the trigonal R3m space group. La(1) is bonded in a 11-coordinate geometry to four equivalent Hf(1), four equivalent Nb(1), and three equivalent Hg(1) atoms. There is one shorter (2.85 Å) and three longer (3.14 Å) La(1)-Hf(1) bond lengths. There is one shorter (2.85 Å) and three longer (3.14 Å) La(1)-Nb(1) bond lengths. All La(1)-Hg(1) bond lengths are 3.30 Å. Hf(1) is bonded in a 11-coordinate geometry to four equivalent La(1), three equivalent Nb(1), and four equivalent Hg(1) atoms. All Hf(1)-Nb(1) bond lengths are 3.30 Å. There is one shorter (2.85 Å) and three longer (3.14 Å) Hf(1)-Hg(1) bond lengths. Nb(1) is bonded in a 7-coordinate geometry to four equivalent La(1), three equivalent Hf(1), and three equivalent Hg(1) atoms. All Nb(1)-Hg(1) bond lengths are 2.91 Å. Hg(1) is bonded in a 10-coordinate geometry to three equivalent La(1), four equivalent Hf(1), and three equivalent Nb(1) atoms.
|
x434ESwRuNKR2zdsVpYUsT8GqDRu
|
P1
Al (1a) [Al].[Al]
Al (1a) [Al].[Al]
Al (1a) [Al].[Al]
Al (1a) [Al].[Al]
Mg (1a) [Mg].[Al]
Al (1a) [Mg].[Al]
Mg (1a) [Mg].[Mg]
Mg (1a) [Mg].[Mg]
|
Al5Mg3
|
data_Mg3Al5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11
_cell_length_b 5.9
_cell_length_c 5.11
_cell_angle_alpha 90.0
_cell_angle_beta 109.47
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Al5
_chemical_formula_sum 'Mg3 Al5'
_cell_volume 145.02
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg5 1 0.55 0.42 0.0 1.0
Mg Mg6 1 0.0 0.0 0.0 1.0
Mg Mg7 1 0.55 0.47 0.0 1.0
Al Al0 1 0.7 0.95 0.41 1.0
Al Al1 1 0.15 0.42 0.41 1.0
Al Al2 1 0.7 0.0 0.41 1.0
Al Al3 1 0.15 0.47 0.41 1.0
Al Al4 1 0.0 0.95 0.0 1.0
|
data_Mg3Al5
_symmetry_space_group_name_H-M P1
_cell_length_a 5.11
_cell_length_b 5.11
_cell_length_c 5.9
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 109.47
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Al5
_chemical_formula_sum 'Mg3 Al5'
_cell_volume 145.02
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.0 0.0 0.0 1.0
Mg Mg1 1 0.45 0.0 0.53 1.0
Mg Mg2 1 0.45 0.0 0.58 1.0
Al Al3 1 0.0 0.0 0.05 1.0
Al Al4 1 0.3 0.59 0.0 1.0
Al Al5 1 0.3 0.59 0.05 1.0
Al Al6 1 0.85 0.59 0.53 1.0
Al Al7 1 0.85 0.59 0.58 1.0
|
Mg Mg Mg Al Al Al Al Al 5.11 5.9 5.11 90 109 90
|
Mg Mg Mg Al Al Al Al Al
|
5.1 5.9 5.1
90 109 90
Mg
0.55 0.42 0.00
Mg
0.00 0.00 0.00
Mg
0.55 0.47 0.00
Al
0.70 0.95 0.41
Al
0.15 0.42 0.41
Al
0.70 0.00 0.41
Al
0.15 0.47 0.41
Al
0.00 0.95 0.00
|
monoclinic
|
Mg Mg Mg Al Al Al Al Al 0 2 o o o 1 7 o - o 3 5 o + o 4 6 o o o
|
Mg
Mg 1 3.7
Mg 1 0.3 2 131
Al 3 3.5 1 145 2 92
Al 2 3.2 1 58 3 -47
Al 1 3.2 3 141 2 -92
Al 5 0.3 3 85 1 -180
Al 7 3.5 4 55 5 -136
| null |
I6Ztud_Ozp7c_nEUOvCgh-gZH5S8
|
Pm
Sc (1a) [In][Sc]=[Mg]
Mg (1a) [Mg]=[Sc]
Sc (1a) [Sc]#[In]
In (1a) [Sc][In]=[Sc]
|
InMgSc2
|
data_MgSc2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18
_cell_length_b 3.18
_cell_length_c 9.18
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 91.75
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSc2In
_chemical_formula_sum 'Mg1 Sc2 In1'
_cell_volume 92.57
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg1 1 0.0 0.0 0.0 1.0
Sc Sc2 1 0.21 0.0 0.38 1.0
Sc Sc3 1 0.21 0.0 0.79 1.0
In In0 1 0.0 0.0 0.59 1.0
|
data_MgSc2In
_symmetry_space_group_name_H-M Pm
_cell_length_a 3.18
_cell_length_b 3.18
_cell_length_c 9.18
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 6
_chemical_formula_structural MgSc2In
_chemical_formula_sum 'Mg1 Sc2 In1'
_cell_volume 92.62
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.0 0.0 0.0 1.0
Sc Sc1 1 0.21 0.0 0.38 1.0
Sc Sc2 1 0.21 0.0 0.79 1.0
In In3 1 0.0 0.0 0.59 1.0
|
Mg Sc Sc In 3.18 3.18 9.18 90 90 91
|
Mg Sc Sc In
|
3.2 3.2 9.2
90 90 91
Mg
0.00 0.00 0.00
Sc
0.21 0.00 0.38
Sc
0.21 0.00 0.79
In
0.00 0.00 0.59
|
orthorhombic
|
Mg Sc Sc In 0 2 o o - 1 3 o o o 2 3 o o o
|
Mg
Sc 1 3.6
Sc 2 3.8 1 169
In 3 2.0 2 20 1 0
| null |
ufTJ0h6YrI45tvPxir_oTeTGmsc6
|
P1
Si (1a) [Cr]#[Hf].[Si]
Cr (1a) [Si]#[Cr].[Cr]#[Hf]
Cr (1a) [Si].[Cr]
Hf (1a) [Si].[Hf]
|
Cr2HfSi
|
data_HfCr2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73
_cell_length_b 4.73
_cell_length_c 4.73
_cell_angle_alpha 132.07
_cell_angle_beta 132.07
_cell_angle_gamma 70.12
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCr2Si
_chemical_formula_sum 'Hf1 Cr2 Si1'
_cell_volume 57.34
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf2 1 0.0 0.92 0.94 1.0
Cr Cr0 1 0.92 0.0 0.94 1.0
Cr Cr1 1 0.0 0.0 0.88 1.0
Si Si3 1 0.0 0.0 0.0 1.0
|
data_HfCr2Si
_symmetry_space_group_name_H-M P1
_cell_length_a 3.85
_cell_length_b 3.85
_cell_length_c 4.73
_cell_angle_alpha 113.97
_cell_angle_beta 113.97
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCr2Si
_chemical_formula_sum 'Hf1 Cr2 Si1'
_cell_volume 57.34
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.01 0.94 0.01 1.0
Cr Cr1 1 0.88 0.88 0.88 1.0
Cr Cr2 1 0.94 0.01 0.01 1.0
Si Si3 1 0.0 0.0 0.0 1.0
|
Hf Cr Cr Si 4.73 4.73 4.73 132 132 70
|
Hf Cr Cr Si
|
4.7 4.7 4.7
132 132 70
Hf
0.00 0.92 0.94
Cr
0.92 0.00 0.94
Cr
0.00 0.00 0.88
Si
0.00 0.00 0.00
|
tetragonal
|
Hf Cr Cr Si 0 3 o + + 0 2 o + o 1 3 + o + 1 2 + o o 2 3 o o +
|
Hf
Cr 1 5.0
Cr 1 4.2 2 53
Si 2 3.6 1 46 3 89
| null |
QaGWURRES1XcRWTE4vp-v1hyPR7S
|
Cm
Cd (1a) [Cd]1[W]234[W]561[Cd]1784[W]43([Cd]2)[W]67([Cd]51)[Cd]84
In (1a) [Cd][W][In]([Cd])[Cd]
W (1a) [In]#[W]
Cd (1a) [In][Cd]1(=[In])[In][In]1
|
Cd2InW
|
data_Cd2InW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93
_cell_length_b 2.93
_cell_length_c 9.69
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2InW
_chemical_formula_sum 'Cd2 In1 W1'
_cell_volume 83.18
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.47 0.47 0.01 1.0
Cd Cd1 1 0.47 0.47 0.68 1.0
In In2 1 0.0 0.0 0.0 1.0
W W3 1 0.0 0.0 0.84 1.0
|
data_Cd2InW
_symmetry_space_group_name_H-M Cm
_cell_length_a 4.14
_cell_length_b 4.14
_cell_length_c 9.69
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural Cd2InW
_chemical_formula_sum 'Cd4 In2 W2'
_cell_volume 166.37
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 2 0.47 0.0 0.01 1.0
Cd Cd1 2 0.47 0.0 0.68 1.0
In In2 2 0.0 0.0 0.0 1.0
W W3 2 0.0 0.0 0.84 1.0
|
Cd Cd In W 2.93 2.93 9.69 90 90 90
|
Cd Cd In W
|
2.9 2.9 9.7
90 90 90
Cd
0.47 0.47 0.01
Cd
0.47 0.47 0.68
In
0.00 0.00 0.00
W
0.00 0.00 0.84
|
tetragonal
|
Cd Cd In W 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 1 + o o 1 1 o + o 2 3 o o -
|
Cd
Cd 1 6.5
In 1 1.9 2 93
W 2 2.5 3 112 1 180
| null |
Bd_qVc5SWF1DM44pq_JQN4f87h6N
|
R3m
Sc (1a) Cl[Sc]
Cl (1a) Cl[Sc]
Au (1a) Cl[Sc](Cl)Cl.Cl[Sc]Cl.Cl[Sc].[Cl].[Cl].[Au]
Cl (1a) Cl[Sc]1[Au][Sc](Cl)[Au][Sc]([Au]1)(Cl)Cl.[Sc].[Au]
|
AuCl2Sc
|
data_ScAuCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82
_cell_length_b 4.82
_cell_length_c 4.82
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAuCl2
_chemical_formula_sum 'Sc1 Au1 Cl2'
_cell_volume 79.14
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc3 1 0.0 0.0 0.0 1.0
Au Au0 1 0.41 0.41 0.41 1.0
Cl Cl1 1 0.11 0.11 0.11 1.0
Cl Cl2 1 0.7 0.7 0.7 1.0
|
data_ScAuCl2
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.82
_cell_length_b 4.82
_cell_length_c 11.8
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural ScAuCl2
_chemical_formula_sum 'Sc3 Au3 Cl6'
_cell_volume 237.43
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 3 0.0 0.0 0.0 1.0
Au Au1 3 0.0 0.0 0.59 1.0
Cl Cl2 3 0.0 0.0 0.3 1.0
Cl Cl3 3 0.0 0.0 0.89 1.0
|
Sc Au Cl Cl 4.82 4.82 4.82 60 60 60
|
Sc Au Cl Cl
|
4.8 4.8 4.8
59 59 59
Sc
0.00 0.00 0.00
Au
0.41 0.41 0.41
Cl
0.11 0.11 0.11
Cl
0.70 0.70 0.70
|
cubic
|
Sc Au Cl Cl 0 2 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 3 o - - 0 3 - o - 0 3 - - o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o - - 2 3 - o - 2 3 - - o
|
Sc
Au 1 4.8
Cl 1 1.3 2 0
Cl 2 3.4 3 180 1 90
| null |
7OIOtRsOg-BoZT2r0_bPcJ4AhmwH
|
R3m
Zr (1a) [Cr]1[In]2[Cr]3[In]4[Cr]5[Tl]3[Zr]3674[Tl]4[Cr]2[Tl]1[Cr@]1([In]53)[In]6[Cr]4[Tl]71
In (1a) [Tl]12[Zr]3456[Cr]7892[Zr]2%10%111[In]4[Zr]14%12%13[Tl]3[Cr@@]61[Zr]19([Tl]57)([Tl]8%10)[Cr]%11%12([Tl]24)[Tl]%131.[Cr]
Cr (1a) [Tl][Zr]1[In]2[Zr@]3([Tl])[In]4[Cr]562([In]1[Zr@@]4([Tl]35)[Tl]6)[In]
Tl (1a) [Zr]12[Cr]3[Zr]45[Cr]1[Zr]1678[Cr]2[Zr]29%103[In]5[Cr]8%10([In]41)([In]62)[Tl]79
|
CrInTlZr
|
data_ZrTlCrIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94
_cell_length_b 4.94
_cell_length_c 4.94
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTlCrIn
_chemical_formula_sum 'Zr1 Tl1 Cr1 In1'
_cell_volume 85.23
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr3 1 0.49 0.49 0.49 1.0
Tl Tl2 1 0.24 0.24 0.24 1.0
Cr Cr0 1 0.0 0.0 0.0 1.0
In In1 1 0.75 0.75 0.75 1.0
|
data_ZrTlCrIn
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.94
_cell_length_b 4.94
_cell_length_c 12.1
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural ZrTlCrIn
_chemical_formula_sum 'Zr3 Tl3 Cr3 In3'
_cell_volume 255.7
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 3 0.0 0.0 0.51 1.0
Tl Tl1 3 0.0 0.0 0.76 1.0
Cr Cr2 3 0.0 0.0 -0.0 1.0
In In3 3 0.0 0.0 0.25 1.0
|
Zr Tl Cr In 4.94 4.94 4.94 60 60 60
|
Zr Tl Cr In
|
4.9 4.9 4.9
59 59 59
Zr
0.49 0.49 0.49
Tl
0.24 0.24 0.24
Cr
0.00 0.00 0.00
In
0.75 0.75 0.75
|
cubic
|
Zr Tl Cr In 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o o + 0 2 o + o 0 2 o + + 0 2 + o o 0 2 + o + 0 2 + + o 0 3 - o o 0 3 o - o 0 3 o o - 0 3 o o o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 - - o 1 3 - o - 1 3 - o o 1 3 o - - 1 3 o - o 1 3 o o - 2 3 - - - 2 3 - - o 2 3 - o - 2 3 o - -
|
Zr
Tl 1 3.0
Cr 2 2.9 1 180
In 1 3.1 2 180 3 90
|
ZrCrTlIn is Tungsten-derived structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded in a distorted body-centered cubic geometry to six equivalent Cr(1), four equivalent Tl(1), and four equivalent In(1) atoms. There are three shorter (3.44 Å) and three longer (3.54 Å) Zr(1)-Cr(1) bond lengths. There are three shorter (3.01 Å) and one longer (3.07 Å) Zr(1)-Tl(1) bond length. There are three shorter (3.01 Å) and one longer (3.07 Å) Zr(1)-In(1) bond length. Cr(1) is bonded in a 14-coordinate geometry to six equivalent Zr(1), four equivalent Tl(1), and four equivalent In(1) atoms. There is one shorter (2.90 Å) and three longer (3.07 Å) Cr(1)-Tl(1) bond lengths. There are three shorter (3.01 Å) and one longer (3.07 Å) Cr(1)-In(1) bond length. Tl(1) is bonded in a 8-coordinate geometry to four equivalent Zr(1) and four equivalent Cr(1) atoms. In(1) is bonded in a distorted body-centered cubic geometry to four equivalent Zr(1) and four equivalent Cr(1) atoms.
|
XSvvY2306_h1cw0uYawaxj60OY91
|
Cm
Os (1a) [W].[Os]
Tl (1a) [W].[Tl]
W (1a) [W].[Tl]
W (1a) [W]12[W]3[W]4562[W]1[W]5[W]6[W]34
|
OsTlW2
|
data_TlOsW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.75
_cell_length_b 9.75
_cell_length_c 9.75
_cell_angle_alpha 17.09
_cell_angle_beta 17.09
_cell_angle_gamma 17.09
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlOsW2
_chemical_formula_sum 'Tl1 Os1 W2'
_cell_volume 69.85
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl1 1 0.0 0.0 0.15 1.0
Os Os0 1 0.0 0.0 0.19 1.0
W W2 1 0.0 0.0 0.16 1.0
W W3 1 0.0 0.0 0.73 1.0
|
data_TlOsW2
_symmetry_space_group_name_H-M Cm
_cell_length_a 5.02
_cell_length_b 2.9
_cell_length_c 9.75
_cell_angle_alpha 90.0
_cell_angle_beta 99.88
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural TlOsW2
_chemical_formula_sum 'Tl2 Os2 W4'
_cell_volume 139.69
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 2 0.0 0.0 0.85 1.0
Os Os1 2 0.0 0.0 0.81 1.0
W W2 2 0.0 0.0 0.27 1.0
W W3 2 0.0 0.0 0.84 1.0
|
Tl Os W W 9.75 9.75 9.75 17 17 17
|
Tl Os W W
|
9.8 9.8 9.8
17 17 17
Tl
0.00 0.00 0.15
Os
0.00 0.00 0.19
W
0.00 0.00 0.16
W
0.00 0.00 0.73
|
trigonal
|
Tl Os W W 0 2 o o o 1 2 o o o 3 3 o + - 3 3 + - o 3 3 + o -
|
Tl
Os 1 0.4
W 1 0.1 2 0
W 2 5.3 3 180 1 0
| null |
6PbwOIceD1-7ZVwtOEsDbboB30gb
|
P1
Ta (1a) [Mn]#[Ta].[Ta]
Ta (1a) [Mn].[Ta]
Mn (1a) [Mn].[Ta]
Pt (1a) [Mn][Ta][Pt]
|
MnPtTa2
|
data_Ta2MnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.78
_cell_length_b 2.78
_cell_length_c 8.37
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 101.29
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2MnPt
_chemical_formula_sum 'Ta2 Mn1 Pt1'
_cell_volume 63.33
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta2 1 0.0 0.0 0.08 1.0
Ta Ta3 1 0.76 0.0 0.1 1.0
Mn Mn0 1 0.0 0.0 0.12 1.0
Pt Pt1 1 0.76 0.0 0.25 1.0
|
data_Ta2MnPt
_symmetry_space_group_name_H-M P1
_cell_length_a 2.78
_cell_length_b 2.78
_cell_length_c 8.37
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 101.29
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2MnPt
_chemical_formula_sum 'Ta2 Mn1 Pt1'
_cell_volume 63.33
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.0 0.0 0.08 1.0
Ta Ta1 1 0.76 0.0 0.1 1.0
Mn Mn2 1 0.0 0.0 0.12 1.0
Pt Pt3 1 0.76 0.0 0.25 1.0
|
Ta Ta Mn Pt 2.78 2.78 8.37 90 90 101
|
Ta Ta Mn Pt
|
2.8 2.8 8.4
90 90 101
Ta
0.00 0.00 0.08
Ta
0.76 0.00 0.10
Mn
0.00 0.00 0.12
Pt
0.76 0.00 0.25
|
orthorhombic
|
Ta Ta Mn Pt 0 2 o o o 0 1 - o o 1 2 + o o 1 3 o o o 2 3 - o o
|
Ta
Ta 1 2.1
Mn 1 0.3 2 85
Pt 2 1.3 3 85 1 180
| null |
_ez2HjB2K9geAQZ1EX_Rj_pcOjwL
|
P1
Pd (1a) [Pd]#[Pd]
Pd (1a) [Pd]#[Pd]
Pb (1a) [Pd][Pd][Pb]
Sr (1a) [Sr]=[Pb]
|
PbPd2Sr
|
data_SrPd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66
_cell_length_b 3.93
_cell_length_c 6.49
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPd2Pb
_chemical_formula_sum 'Sr1 Pd2 Pb1'
_cell_volume 93.64
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr3 1 0.0 0.0 0.02 1.0
Pd Pd1 1 0.0 0.0 0.45 1.0
Pd Pd2 1 0.83 0.97 0.49 1.0
Pb Pb0 1 0.83 0.97 0.28 1.0
|
data_SrPd2Pb
_symmetry_space_group_name_H-M P1
_cell_length_a 3.66
_cell_length_b 3.93
_cell_length_c 6.49
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPd2Pb
_chemical_formula_sum 'Sr1 Pd2 Pb1'
_cell_volume 93.64
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.0 0.0 0.02 1.0
Pd Pd1 1 0.0 0.0 0.45 1.0
Pd Pd2 1 0.83 0.97 0.49 1.0
Pb Pb3 1 0.83 0.97 0.28 1.0
|
Sr Pd Pd Pb 3.66 3.93 6.49 90 90 90
|
Sr Pd Pd Pb
|
3.7 3.9 6.5
90 90 90
Sr
0.00 0.00 0.02
Pd
0.00 0.00 0.45
Pd
0.83 0.97 0.49
Pb
0.83 0.97 0.28
|
orthorhombic
|
Sr Pd Pd Pb 0 3 - - o 1 2 - - o 1 3 - - o 2 3 o o o
|
Sr
Pd 1 2.8
Pd 2 4.9 1 93
Pb 3 1.4 2 87 1 0
| null |
BCouZWeYbl6Zk-xKjKofBg3_tLa-
|
P1
Al (1a) [Al][Al](=[Ta])[Al].[Na][Ta]
Na (1a) [Na][Al]
Al (1a) [Na][Al]
Ta (1a) [Na][Ta][Al]
|
Al2NaTa
|
data_NaTaAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87
_cell_length_b 4.87
_cell_length_c 6.28
_cell_angle_alpha 95.02
_cell_angle_beta 95.02
_cell_angle_gamma 33.41
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTaAl2
_chemical_formula_sum 'Na1 Ta1 Al2'
_cell_volume 81.63
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na2 1 0.0 0.0 0.0 1.0
Ta Ta3 1 0.38 0.0 0.13 1.0
Al Al0 1 0.87 0.0 0.32 1.0
Al Al1 1 0.89 0.0 0.93 1.0
|
data_NaTaAl2
_symmetry_space_group_name_H-M P1
_cell_length_a 2.8
_cell_length_b 4.87
_cell_length_c 6.28
_cell_angle_alpha 95.02
_cell_angle_beta 90.0
_cell_angle_gamma 106.71
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTaAl2
_chemical_formula_sum 'Na1 Ta1 Al2'
_cell_volume 81.63
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.0 0.0 0.0 1.0
Ta Ta1 1 0.0 0.62 0.87 1.0
Al Al2 1 0.0 0.11 0.07 1.0
Al Al3 1 0.0 0.13 0.68 1.0
|
Na Ta Al Al 4.87 4.87 6.28 95 95 33
|
Na Ta Al Al
|
4.9 4.9 6.3
95 95 33
Na
0.00 0.00 0.00
Ta
0.38 0.00 0.13
Al
0.87 0.00 0.32
Al
0.89 0.00 0.93
|
monoclinic
|
Na Ta Al Al 0 3 - o - 0 1 o o o 0 2 - o o 1 2 o o o 1 2 - o o 2 2 + - o 2 3 o o -
|
Na
Ta 1 2.0
Al 2 2.6 1 177
Al 3 3.8 2 114 1 0
| null |
LA4b_V90M_sdydMYTxhnm_T7G5lz
|
P1
Cr (1a) [Na][Cr]
Na (1a) [Na][Cr].[Na]
Re (1a) [Na][Re]
Na (1a) [Na][Re].[Na]
|
CrNa2Re
|
data_Na2CrRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89
_cell_length_b 5.89
_cell_length_c 2.54
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 130.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CrRe
_chemical_formula_sum 'Na2 Cr1 Re1'
_cell_volume 67.54
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na1 1 0.24 0.67 0.27 1.0
Na Na2 1 0.24 0.33 0.27 1.0
Cr Cr0 1 0.0 0.0 0.0 1.0
Re Re3 1 0.49 0.0 0.0 1.0
|
data_Na2CrRe
_symmetry_space_group_name_H-M P1
_cell_length_a 2.54
_cell_length_b 4.98
_cell_length_c 5.89
_cell_angle_alpha 115.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CrRe
_chemical_formula_sum 'Na2 Cr1 Re1'
_cell_volume 67.54
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.27 0.33 0.58 1.0
Na Na1 1 0.27 0.67 0.91 1.0
Cr Cr2 1 0.0 0.0 0.0 1.0
Re Re3 1 0.0 0.0 0.49 1.0
|
Na Na Cr Re 5.89 5.89 2.54 90 90 130
|
Na Na Cr Re
|
5.9 5.9 2.5
90 90 130
Na
0.24 0.67 0.27
Na
0.24 0.33 0.27
Cr
0.00 0.00 0.00
Re
0.49 0.00 0.00
|
orthorhombic
|
Na Na Cr Re 0 1 o o o 0 3 o + o 1 2 o o o
|
Na
Na 1 2.0
Cr 2 1.6 1 129
Re 3 2.9 2 84 1 156
| null |
6cz8yV-nuK8946qz942IJ6PpkqAx
|
Cm
Br (1a) Br[Ag]
Ag (1a) Br[Ag]#[Hg]
Ag (1a) [Ag]#[Hg]
Hg (1a) [Ag][Hg]#[Ag]
|
Ag2BrHg
|
data_Ag2HgBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53
_cell_length_b 8.53
_cell_length_c 8.53
_cell_angle_alpha 24.33
_cell_angle_beta 24.33
_cell_angle_gamma 24.33
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2HgBr
_chemical_formula_sum 'Ag2 Hg1 Br1'
_cell_volume 92.54
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.0 0.0 0.22 1.0
Ag Ag1 1 0.0 0.0 0.6 1.0
Hg Hg3 1 0.0 0.0 0.41 1.0
Br Br2 1 0.0 0.0 0.0 1.0
|
data_Ag2HgBr
_symmetry_space_group_name_H-M Cm
_cell_length_a 6.23
_cell_length_b 3.59
_cell_length_c 8.53
_cell_angle_alpha 90.0
_cell_angle_beta 104.08
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural Ag2HgBr
_chemical_formula_sum 'Ag4 Hg2 Br2'
_cell_volume 185.08
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 2 0.0 0.0 0.4 1.0
Ag Ag1 2 0.0 0.0 0.78 1.0
Hg Hg2 2 0.0 0.0 0.59 1.0
Br Br3 2 0.0 0.0 0.0 1.0
|
Ag Ag Hg Br 8.53 8.53 8.53 24 24 24
|
Ag Ag Hg Br
|
8.5 8.5 8.5
24 24 24
Ag
0.00 0.00 0.22
Ag
0.00 0.00 0.60
Hg
0.00 0.00 0.41
Br
0.00 0.00 0.00
|
trigonal
|
Ag Ag Hg Br 0 3 o o o 0 2 o o o 1 2 o o o
|
Ag
Ag 1 3.2
Hg 1 1.6 2 0
Br 1 1.9 3 180 2 0
| null |
s-KtojpoI9H0jZ_lU5_Rlsiwkp-K
|
R3m
Li (1a) [Li][Mg]
Mg (1a) [Li][Mg]
Ta (1a) [Li][Mg][Na].[Li][Mg][Na].[Li][Mg].[Na][Ta].[Li].[Na]
Na (1a) [Li][Mg][Na].[Li][Mg][Ta].[Li][Mg].[Mg].[Ta].[Ta].[Ta]
|
LiMgNaTa
|
data_NaLiMgTa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84
_cell_length_b 4.84
_cell_length_c 4.84
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLiMgTa
_chemical_formula_sum 'Na1 Li1 Mg1 Ta1'
_cell_volume 80.13
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na2 1 0.42 0.42 0.42 1.0
Li Li0 1 0.0 0.0 0.0 1.0
Mg Mg1 1 0.13 0.13 0.13 1.0
Ta Ta3 1 0.71 0.71 0.71 1.0
|
data_NaLiMgTa
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.84
_cell_length_b 4.84
_cell_length_c 11.85
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural NaLiMgTa
_chemical_formula_sum 'Na3 Li3 Mg3 Ta3'
_cell_volume 240.39
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 3 0.0 0.0 0.58 1.0
Li Li1 3 0.0 0.0 -0.0 1.0
Mg Mg2 3 0.0 0.0 0.87 1.0
Ta Ta3 3 0.0 0.0 0.29 1.0
|
Na Li Mg Ta 4.84 4.84 4.84 60 60 60
|
Na Li Mg Ta
|
4.8 4.8 4.8
59 59 59
Na
0.42 0.42 0.42
Li
0.00 0.00 0.00
Mg
0.13 0.13 0.13
Ta
0.71 0.71 0.71
|
cubic
|
Na Li Mg Ta 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 - o o 0 3 o - o 0 3 o o - 1 2 o o o 1 3 o - - 1 3 - o - 1 3 - - o 2 3 o - - 2 3 - o - 2 3 - - o
|
Na
Li 1 5.0
Mg 2 1.5 1 0
Ta 1 3.4 3 180 2 -90
|
NaLiMgTa crystallizes in the trigonal R3m space group. Na(1) is bonded in a 11-coordinate geometry to three equivalent Li(1), four equivalent Mg(1), and four equivalent Ta(1) atoms. All Na(1)-Li(1) bond lengths are 2.98 Å. There are three shorter (2.84 Å) and one longer (3.43 Å) Na(1)-Mg(1) bond length. There are three shorter (2.84 Å) and one longer (3.43 Å) Na(1)-Ta(1) bond length. Li(1) is bonded in a single-bond geometry to three equivalent Na(1), one Mg(1), and four equivalent Ta(1) atoms. The Li(1)-Mg(1) bond length is 1.57 Å. There are three shorter (2.84 Å) and one longer (3.43 Å) Li(1)-Ta(1) bond length. Mg(1) is bonded in a single-bond geometry to four equivalent Na(1), one Li(1), and three equivalent Ta(1) atoms. All Mg(1)-Ta(1) bond lengths are 2.98 Å. Ta(1) is bonded in a 11-coordinate geometry to four equivalent Na(1), four equivalent Li(1), and three equivalent Mg(1) atoms.
|
8NYPRqpwj73po5Py5X8rlLHuevK_
|
P1
Hf (1a) [Ge]#[Hf]
Ge (1a) [Ge]#[Hf]
Hf (1a) [Mg]=[Hf]
Mg (1a) [Mg]=[Hf]
|
GeHf2Mg
|
data_Hf2MgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33
_cell_length_b 5.33
_cell_length_c 5.33
_cell_angle_alpha 135.31
_cell_angle_beta 131.56
_cell_angle_gamma 68.02
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2MgGe
_chemical_formula_sum 'Hf2 Mg1 Ge1'
_cell_volume 78.31
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf1 1 0.03 0.0 0.34 1.0
Hf Hf2 1 0.0 0.19 0.08 1.0
Mg Mg3 1 0.0 0.0 0.0 1.0
Ge Ge0 1 0.0 0.0 0.42 1.0
|
data_Hf2MgGe
_symmetry_space_group_name_H-M P1
_cell_length_a 4.05
_cell_length_b 4.37
_cell_length_c 5.33
_cell_angle_alpha 114.22
_cell_angle_beta 112.35
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2MgGe
_chemical_formula_sum 'Hf2 Mg1 Ge1'
_cell_volume 78.31
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.0 0.34 0.31 1.0
Hf Hf1 1 0.81 0.89 0.89 1.0
Mg Mg2 1 0.0 0.0 0.0 1.0
Ge Ge3 1 0.0 0.42 0.42 1.0
|
Hf Hf Mg Ge 5.33 5.33 5.33 135 131 68
|
Hf Hf Mg Ge
|
5.3 5.3 5.3
135 131 68
Hf
0.03 0.00 0.34
Hf
0.00 0.19 0.08
Mg
0.00 0.00 0.00
Ge
0.00 0.00 0.42
|
orthorhombic
|
Hf Hf Mg Ge 0 3 o o o 1 2 o o o
|
Hf
Hf 1 2.1
Mg 2 0.8 1 48
Ge 1 0.5 3 163 2 81
|
Mg(Hf)HfGe is BCT5 structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one HfGe cluster and one Mg(Hf) cluster. In the HfGe cluster, Hf(1) is bonded in a single-bond geometry to one Ge(1) atom. The Hf(1)-Ge(1) bond length is 0.54 Å. Ge(1) is bonded in a single-bond geometry to one Hf(1) atom. In the Mg(Hf) cluster, Mg(1) is bonded in a distorted single-bond geometry to one Hf(2) atom. The Mg(1)-Hf(2) bond length is 0.75 Å. Hf(2) is bonded in a distorted single-bond geometry to one Mg(1) atom.
|
sm6q_366OLJJDLAfAZuCrpqT0JuQ
|
R3m
Cr (1a) [Cr]#[Sn]
Sn (1a) [Cr]#[Sn]
Fe (1a) [Fe]#[Ir]
Ir (1a) [Fe]#[Ir]
|
CrFeIrSn
|
data_CrFeSnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36
_cell_length_b 4.36
_cell_length_c 4.36
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrFeSnIr
_chemical_formula_sum 'Cr1 Fe1 Sn1 Ir1'
_cell_volume 58.52
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.0 0.0 0.0 1.0
Fe Fe1 1 0.62 0.62 0.62 1.0
Sn Sn3 1 0.08 0.08 0.08 1.0
Ir Ir2 1 0.54 0.54 0.54 1.0
|
data_CrFeSnIr
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.36
_cell_length_b 4.36
_cell_length_c 10.67
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural CrFeSnIr
_chemical_formula_sum 'Cr3 Fe3 Sn3 Ir3'
_cell_volume 175.57
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 3 0.0 0.0 0.0 1.0
Fe Fe1 3 0.0 0.0 0.38 1.0
Sn Sn2 3 0.0 0.0 0.92 1.0
Ir Ir3 3 0.0 0.0 0.46 1.0
|
Cr Fe Sn Ir 4.36 4.36 4.36 60 60 60
|
Cr Fe Sn Ir
|
4.4 4.4 4.4
59 59 59
Cr
0.00 0.00 0.00
Fe
0.62 0.62 0.62
Sn
0.08 0.08 0.08
Ir
0.54 0.54 0.54
|
cubic
|
Cr Fe Sn Ir 0 2 o o o 1 3 o o o
|
Cr
Fe 1 6.6
Sn 1 0.9 2 0
Ir 2 0.9 3 0 1 90
| null |
nGmcc_mgQYbbIDgX61fgkZNBosix
|
P1
Zr (1a) [Cu]#[Zr]
Zn (1a) [Cu][Zn]1([Cu])[Zr][Zn]1
Zn (1a) [Cu][Zr][Zn].[Zn]#[Zr]
Cu (1a) [Zn][Cu](=[Zr])[Zn]
|
CuZn2Zr
|
data_ZrZn2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48
_cell_length_b 5.48
_cell_length_c 5.48
_cell_angle_alpha 148.83
_cell_angle_beta 129.27
_cell_angle_gamma 60.75
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrZn2Cu
_chemical_formula_sum 'Zr1 Zn2 Cu1'
_cell_volume 65.38
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr3 1 0.0 0.0 0.73 1.0
Zn Zn1 1 0.0 0.35 0.6 1.0
Zn Zn2 1 0.47 0.0 0.13 1.0
Cu Cu0 1 0.0 0.0 0.0 1.0
|
data_ZrZn2Cu
_symmetry_space_group_name_H-M P1
_cell_length_a 2.95
_cell_length_b 4.7
_cell_length_c 5.48
_cell_angle_alpha 115.36
_cell_angle_beta 105.59
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrZn2Cu
_chemical_formula_sum 'Zr1 Zn2 Cu1'
_cell_volume 65.38
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.0 0.73 0.73 1.0
Zn Zn1 1 0.0 0.13 0.65 1.0
Zn Zn2 1 0.65 0.25 0.25 1.0
Cu Cu3 1 0.0 0.0 0.0 1.0
|
Zr Zn Zn Cu 5.48 5.48 5.48 148 129 60
|
Zr Zn Zn Cu
|
5.5 5.5 5.5
148 129 60
Zr
0.00 0.00 0.73
Zn
0.00 0.35 0.60
Zn
0.47 0.00 0.13
Cu
0.00 0.00 0.00
|
orthorhombic
|
Zr Zn Zn Cu 0 3 o o + 0 2 o o + 1 3 o + + 1 3 o o o 1 2 - o o 2 3 o o o
|
Zr
Zn 1 2.6
Zn 2 3.5 1 123
Cu 2 1.9 3 35 1 -108
|
ZrCuZn2 crystallizes in the triclinic P1 space group. Zr(1) is bonded in a distorted single-bond geometry to one Cu(1), one Zn(1), and two equivalent Zn(2) atoms. The Zr(1)-Cu(1) bond length is 1.49 Å. The Zr(1)-Zn(1) bond length is 2.52 Å. There is one shorter (2.08 Å) and one longer (2.68 Å) Zr(1)-Zn(2) bond length. Cu(1) is bonded in a 1-coordinate geometry to one Zr(1), one Zn(2), and two equivalent Zn(1) atoms. The Cu(1)-Zn(2) bond length is 2.22 Å. There is one shorter (1.94 Å) and one longer (2.05 Å) Cu(1)-Zn(1) bond length. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 3-coordinate geometry to one Zr(1), two equivalent Cu(1), and one Zn(2) atom. The Zn(1)-Zn(2) bond length is 2.48 Å. In the second Zn site, Zn(2) is bonded in a 6-coordinate geometry to two equivalent Zr(1), one Cu(1), one Zn(1), and two equivalent Zn(2) atoms. Both Zn(2)-Zn(2) bond lengths are 2.95 Å.
|
1FhV8CZun5wZLr8CAuWkgxL4HJwE
|
Cm
Mg (1a) [Mg]1[Pd]234[Pd]51([Mg]2)[Mg][Pd@]15[Pd@]4([Mg]3)[Mg]1
V (1a) [Mg][V](=[Mg])([Mg])[Mg]
Pd (1a) [Pd][Mg][Pd]12([Mg])[Mg][Pd][Mg][Pd]2[Mg]1.[Pd]
Mg (1a) [V][Mg][V][V][V].[Pd]
|
Mg2PdV
|
data_Mg2VPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98
_cell_length_b 2.98
_cell_length_c 7.92
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2VPd
_chemical_formula_sum 'Mg2 V1 Pd1'
_cell_volume 70.45
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.49 0.49 0.73 1.0
Mg Mg1 1 0.0 0.0 0.27 1.0
V V3 1 0.0 0.0 0.73 1.0
Pd Pd2 1 0.49 0.49 0.08 1.0
|
data_Mg2VPd
_symmetry_space_group_name_H-M P4mm
_cell_length_a 2.98
_cell_length_b 2.98
_cell_length_c 7.92
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 99
_chemical_formula_structural Mg2VPd
_chemical_formula_sum 'Mg2 V1 Pd1'
_cell_volume 70.45
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x, z'
3 '-x, -y, z'
4 'y, -x, z'
5 '-x, y, z'
6 'y, x, z'
7 'x, -y, z'
8 '-y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.0 0.0 0.27 1.0
Mg Mg1 1 0.5 0.5 0.73 1.0
V V2 1 0.0 0.0 0.73 1.0
Pd Pd3 1 0.5 0.5 0.08 1.0
|
Mg Mg V Pd 2.98 2.98 7.92 90 90 90
|
Mg Mg V Pd
|
3.0 3.0 7.9
90 90 90
Mg
0.49 0.49 0.73
Mg
0.00 0.00 0.27
V
0.00 0.00 0.73
Pd
0.49 0.49 0.08
|
tetragonal
|
Mg Mg V Pd 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 3 o o + 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 1 + o o 1 1 o + o 3 3 + o o 3 3 o + o
|
Mg
Mg 1 4.2
V 1 2.1 2 60
Pd 2 2.6 1 97 3 180
| null |
U_orvwlMEbKkxpiuN8n2Dj8mmzhv
|
P1
Te (1a) [P]=[Te]
P (1a) [P]=[Te]
Ti (1a) [Ti]=[Te]
|
PTeTi
|
data_TiTeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27
_cell_length_b 4.27
_cell_length_c 3.84
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiTeP
_chemical_formula_sum 'Ti1 Te1 P1'
_cell_volume 60.51
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti2 1 0.0 0.46 0.0 1.0
Te Te1 1 0.13 0.23 0.92 1.0
P P0 1 0.0 0.0 0.0 1.0
|
data_TiTeP
_symmetry_space_group_name_H-M P1
_cell_length_a 3.84
_cell_length_b 4.27
_cell_length_c 4.27
_cell_angle_alpha 120.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiTeP
_chemical_formula_sum 'Ti1 Te1 P1'
_cell_volume 60.51
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.0 0.0 0.46 1.0
Te Te1 1 0.92 0.13 0.23 1.0
P P2 1 0.0 0.0 0.0 1.0
|
Ti Te P 4.27 4.27 3.84 90 90 120
|
Ti Te P
|
4.3 4.3 3.8
90 90 119
Ti
0.00 0.46 0.00
Te
0.13 0.23 0.92
P
0.00 0.00 0.00
|
hexagonal
|
Ti Te P 0 1 o o - 1 2 o o +
|
Ti
Te 1 3.8
P 1 2.0 2 71
| null |
8BFWKbj-Fxq_g0WV6ARJNXOqGak6
|
P1
Ge (1a) [Ge]=[Se]
Ge (1a) [Ge]=[Se]
Se (1a) [Ge]=[Se]
Se (1a) [Ge]=[Se]
Ge (1a) [Ge][Se].[Se]
Ge (1a) [Ge][Se].[Se][Se]
Se (1a) [Se]=[Se]
Se (1a) [Se]=[Se]
Se (1a) [Se]=[Se]
Se (1a) [Se]=[Se]
Se (1a) [Se][Se][Se]
Se (1a) [Se][Se][Se]
|
Ge4Se8
|
data_GeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48
_cell_length_b 5.48
_cell_length_c 13.1
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeSe2
_chemical_formula_sum 'Ge4 Se8'
_cell_volume 340.49
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.74 0.58 0.46 1.0
Ge Ge1 1 0.0 0.16 0.01 1.0
Ge Ge2 1 0.0 0.16 0.64 1.0
Ge Ge3 1 0.74 0.58 0.09 1.0
Se Se4 1 0.0 0.0 0.55 1.0
Se Se5 1 0.0 0.0 0.0 1.0
Se Se6 1 0.39 0.97 0.83 1.0
Se Se7 1 0.35 0.78 0.28 1.0
Se Se8 1 0.61 0.97 0.83 1.0
Se Se9 1 0.0 0.55 0.83 1.0
Se Se10 1 0.74 0.19 0.28 1.0
Se Se11 1 0.13 0.78 0.28 1.0
|
data_GeSe2
_symmetry_space_group_name_H-M P1
_cell_length_a 5.48
_cell_length_b 5.48
_cell_length_c 13.1
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeSe2
_chemical_formula_sum 'Ge4 Se8'
_cell_volume 340.49
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.0 0.16 0.01 1.0
Ge Ge1 1 0.0 0.16 0.64 1.0
Ge Ge2 1 0.74 0.58 0.09 1.0
Ge Ge3 1 0.74 0.58 0.46 1.0
Se Se4 1 0.0 0.0 0.0 1.0
Se Se5 1 0.0 0.0 0.55 1.0
Se Se6 1 0.0 0.55 0.83 1.0
Se Se7 1 0.13 0.78 0.28 1.0
Se Se8 1 0.35 0.78 0.28 1.0
Se Se9 1 0.39 0.97 0.83 1.0
Se Se10 1 0.61 0.97 0.83 1.0
Se Se11 1 0.74 0.19 0.28 1.0
|
Ge Ge Ge Ge Se Se Se Se Se Se Se Se 5.48 5.48 13.1 90 90 120
|
Ge Ge Ge Ge Se Se Se Se Se Se Se Se
|
5.5 5.5 13.1
90 90 119
Ge
0.74 0.58 0.46
Ge
0.00 0.16 0.01
Ge
0.00 0.16 0.64
Ge
0.74 0.58 0.09
Se
0.00 0.00 0.55
Se
0.00 0.00 0.00
Se
0.39 0.97 0.83
Se
0.35 0.78 0.28
Se
0.61 0.97 0.83
Se
0.00 0.55 0.83
Se
0.74 0.19 0.28
Se
0.13 0.78 0.28
|
hexagonal
|
Ge Ge Ge Ge Se Se Se Se Se Se Se Se 0 4 + + o 1 5 o o o 2 4 o o o 3 5 + + o 6 8 o o o 6 9 o o o 7 11 o o o 7 10 o + o
|
Ge
Ge 1 6.9
Ge 1 4.2 2 93
Ge 2 3.7 1 43 3 -180
Se 3 1.5 1 66 4 41
Se 2 0.9 4 97 1 -97
Se 3 4.6 5 151 1 9
Se 1 3.7 4 50 2 -54
Se 7 1.2 3 89 1 -46
Se 7 2.2 9 116 3 33
Se 1 3.2 4 42 8 139
Se 8 1.2 1 137 2 109
| null |
Fa3w45RYfSJBxCenwQryn3YYRdwe
|
P1
Cl (1a) [Li]Cl
Li (1a) [Li]Cl.[Mn]
Mn (1a) [Mn]#[Mn]
Mn (1a) [Mn]#[Mn]
|
ClLiMn2
|
data_LiMn2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37
_cell_length_b 3.48
_cell_length_c 5.45
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2Cl
_chemical_formula_sum 'Li1 Mn2 Cl1'
_cell_volume 63.83
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li1 1 0.0 0.0 0.0 1.0
Mn Mn2 1 0.68 0.74 0.29 1.0
Mn Mn3 1 0.68 0.74 0.16 1.0
Cl Cl0 1 0.0 0.0 0.73 1.0
|
data_LiMn2Cl
_symmetry_space_group_name_H-M P1
_cell_length_a 3.37
_cell_length_b 3.48
_cell_length_c 5.45
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2Cl
_chemical_formula_sum 'Li1 Mn2 Cl1'
_cell_volume 63.83
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.0 0.0 0.0 1.0
Mn Mn1 1 0.68 0.74 0.16 1.0
Mn Mn2 1 0.68 0.74 0.29 1.0
Cl Cl3 1 0.0 0.0 0.73 1.0
|
Li Mn Mn Cl 3.37 3.48 5.45 90 90 90
|
Li Mn Mn Cl
|
3.4 3.5 5.5
90 90 90
Li
0.00 0.00 0.00
Mn
0.68 0.74 0.29
Mn
0.68 0.74 0.16
Cl
0.00 0.00 0.73
|
orthorhombic
|
Li Mn Mn Cl 0 2 - - o 0 3 o o - 1 2 o o o
|
Li
Mn 1 3.8
Mn 2 0.7 1 65
Cl 1 4.0 2 65 3 180
| null |
nIKkwwagiK2qztKjq_mEnzso3xlr
|
P1
Si (1a) O=[Si]
Si (1a) O=[Si]
O (1a) O=[Si]
O (1a) O=[Si]
O (1a) O=[V]
O (1a) O=[V]
C (1a) [C]=O
C (1a) [C]=O
O (1a) [C]=O
O (1a) [C]=O
Na (1a) [Na][Na].[O]
Na (1a) [Na][Na].[O]
O (1a) [O]O[Na]
O (1a) [O]O[Na]
O (1a) [O][C][O].[O]
O (1a) [O][C][O].[O]
O (1a) [O][O]
O (1a) [O][O]
O (1a) [O][O]
O (1a) [O][O]
Na (1a) [O][Si][Na]
Na (1a) [O][Si][Na]
V (1a) [O][Si][V]=O
V (1a) [O][Si][V]=O
|
C2Na4O14Si2V2
|
data_Na2VSiCO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.4
_cell_length_b 6.62
_cell_length_c 9.04
_cell_angle_alpha 90.0
_cell_angle_beta 93.05
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2VSiCO7
_chemical_formula_sum 'Na4 V2 Si2 C2 O14'
_cell_volume 322.87
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.84 0.31 0.53 1.0
Na Na1 1 0.84 0.0 0.53 1.0
Na Na2 1 0.08 0.31 0.5 1.0
Na Na3 1 0.08 0.62 0.5 1.0
V V4 1 0.53 0.96 0.28 1.0
V V5 1 0.39 0.65 0.75 1.0
Si Si6 1 0.22 0.65 0.61 1.0
Si Si7 1 0.7 0.96 0.42 1.0
C C8 1 0.03 0.96 0.76 1.0
C C9 1 0.89 0.65 0.27 1.0
O O10 1 0.18 0.65 0.04 1.0
O O11 1 0.75 0.96 0.98 1.0
O O12 1 0.25 0.96 0.27 1.0
O O13 1 0.68 0.65 0.76 1.0
O O14 1 0.11 0.96 0.8 1.0
O O15 1 0.81 0.65 0.22 1.0
O O16 1 0.34 0.96 0.83 1.0
O O17 1 0.58 0.65 0.2 1.0
O O18 1 0.01 0.65 0.17 1.0
O O19 1 0.91 0.96 0.86 1.0
O O20 1 0.56 0.32 0.46 1.0
O O21 1 0.56 0.99 0.46 1.0
O O22 1 0.36 0.62 0.57 1.0
O O23 1 0.36 0.3 0.57 1.0
|
data_Na2VSiCO7
_symmetry_space_group_name_H-M P-1
_cell_length_a 5.4
_cell_length_b 6.62
_cell_length_c 9.04
_cell_angle_alpha 90.0
_cell_angle_beta 93.05
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 2
_chemical_formula_structural Na2VSiCO7
_chemical_formula_sum 'Na4 V2 Si2 C2 O14'
_cell_volume 322.87
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 2 0.38 0.69 0.51 1.0
Na Na1 2 0.38 1.0 0.51 1.0
V V2 2 0.07 0.65 0.27 1.0
Si Si3 2 0.24 0.65 0.4 1.0
C C4 2 0.43 0.35 0.25 1.0
O O5 2 0.1 0.01 0.45 1.0
O O6 2 0.1 0.68 0.45 1.0
O O7 2 0.12 0.35 0.19 1.0
O O8 2 0.22 0.35 0.74 1.0
O O9 2 0.28 0.65 0.97 1.0
O O10 2 0.35 0.35 0.21 1.0
O O11 2 0.45 0.65 0.85 1.0
|
Na Na Na Na V V Si Si C C O O O O O O O O O O O O O O 5.4 6.62 9.04 90 93 90
|
Na Na Na Na V V Si Si C C O O O O O O O O O O O O O O
|
5.4 6.6 9.0
90 93 90
Na
0.84 0.31 0.53
Na
0.84 0.00 0.53
Na
0.08 0.31 0.50
Na
0.08 0.62 0.50
V
0.53 0.96 0.28
V
0.39 0.65 0.75
Si
0.22 0.65 0.61
Si
0.70 0.96 0.42
C
0.03 0.96 0.76
C
0.89 0.65 0.27
O
0.18 0.65 0.04
O
0.75 0.96 0.98
O
0.25 0.96 0.27
O
0.68 0.65 0.76
O
0.11 0.96 0.80
O
0.81 0.65 0.22
O
0.34 0.96 0.83
O
0.58 0.65 0.20
O
0.01 0.65 0.17
O
0.91 0.96 0.86
O
0.56 0.32 0.46
O
0.56 0.99 0.46
O
0.36 0.62 0.57
O
0.36 0.30 0.57
|
monoclinic
|
Na Na Na Na V V Si Si C C O O O O O O O O O O O O O O 0 20 o o o 0 2 + o o 1 7 o - o 2 23 o o o 3 6 o o o 4 12 o o o 4 21 o o o 4 7 o o o 5 22 o o o 5 6 o o o 5 13 o o o 6 22 o o o 7 21 o o o 8 14 o o o 8 19 - o o 9 15 o o o 9 18 + o o 10 18 o o o 11 19 o o o 14 16 o o o 14 19 - o o 15 17 o o o 15 18 + o o 20 23 o o o
|
Na
Na 1 2.1
Na 1 4.1 2 90
Na 3 2.1 1 90 2 180
V 4 3.9 1 73 3 -145
V 4 2.7 3 94 1 -52
Si 4 1.2 6 5 3 -172
Si 5 1.5 7 69 6 0
C 7 2.7 6 79 4 133
C 8 2.7 5 79 1 39
O 5 3.5 4 69 10 83
O 6 3.4 9 85 7 153
O 5 1.5 8 127 11 83
O 6 1.6 7 127 12 -80
O 9 0.5 6 60 7 -167
O 10 0.6 5 64 8 173
O 15 1.3 9 151 6 57
O 16 1.2 10 140 5 -54
O 11 1.5 13 61 4 34
O 12 1.4 14 62 17 -116
O 1 1.6 3 19 2 97
O 8 0.9 5 81 13 -13
O 7 0.9 4 98 6 84
O 21 1.5 3 33 23 75
| null |
x7cf7wWj5AjRRSIsApFm-oLrGFR7
|
Cm
Li (1a) [Li][Te]
Te (1a) [Li][Te]
Tl (1a) [Te][Tl].[Li].[Tl].[Tl].[Tl].[Tl].[Tl].[Tl]
Te (1a) [Te][Tl].[Te].[Te].[Te].[Te].[Te].[Te].[Te]
|
LiTe2Tl
|
data_LiTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.05
_cell_length_b 11.05
_cell_length_c 11.05
_cell_angle_alpha 18.9
_cell_angle_beta 18.9
_cell_angle_gamma 18.9
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTlTe2
_chemical_formula_sum 'Li1 Tl1 Te2'
_cell_volume 123.75
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.0 0.0 0.16 1.0
Tl Tl3 1 0.0 0.0 0.48 1.0
Te Te1 1 0.0 0.0 0.72 1.0
Te Te2 1 0.0 0.0 0.03 1.0
|
data_LiTlTe2
_symmetry_space_group_name_H-M Cm
_cell_length_a 6.29
_cell_length_b 3.63
_cell_length_c 11.05
_cell_angle_alpha 90.0
_cell_angle_beta 100.93
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural LiTlTe2
_chemical_formula_sum 'Li2 Tl2 Te4'
_cell_volume 247.5
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 2 0.0 0.0 0.84 1.0
Tl Tl1 2 0.0 0.0 0.52 1.0
Te Te2 2 0.0 0.0 0.28 1.0
Te Te3 2 0.0 0.0 0.97 1.0
|
Li Tl Te Te 11.05 11.05 11.05 18 18 18
|
Li Tl Te Te
|
11.1 11.1 11.1
18 18 18
Li
0.00 0.00 0.16
Tl
0.00 0.00 0.48
Te
0.00 0.00 0.72
Te
0.00 0.00 0.03
|
trigonal
|
Li Tl Te Te 0 3 o o o 1 2 o o o
|
Li
Tl 1 3.5
Te 2 2.7 1 180
Te 1 1.4 2 180 3 0
| null |
KA-yH1K3P3ZhmTecf2gxeGPJ5USP
|
R3m
Tc (1a) [Ge]#[Tc]
Ge (1a) [Ge]#[Tc]
Ce (1a) [Ge]1[Tc]2[Ge]3[Ce]4561[Ge]2[Tc]([Ge]4)[Ge]6[Tc]3[Ge]5.[Ge].[Ge]
Ge (1a) [Tc][Ge]1[Ce]2[Ge]([Tc])[Ce]3[Ge@]42[Ce]1[Ge]3[Tc]4.[Tc].[Ce]
|
CeGe2Tc
|
data_CeTcGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78
_cell_length_b 4.78
_cell_length_c 4.78
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeTcGe2
_chemical_formula_sum 'Ce1 Tc1 Ge2'
_cell_volume 77.41
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.38 0.38 0.38 1.0
Tc Tc3 1 0.0 0.0 0.0 1.0
Ge Ge1 1 0.69 0.69 0.69 1.0
Ge Ge2 1 0.07 0.07 0.07 1.0
|
data_CeTcGe2
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.78
_cell_length_b 4.78
_cell_length_c 11.72
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural CeTcGe2
_chemical_formula_sum 'Ce3 Tc3 Ge6'
_cell_volume 232.24
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 3 0.0 0.0 0.62 1.0
Tc Tc1 3 0.0 0.0 0.0 1.0
Ge Ge2 3 0.0 0.0 0.31 1.0
Ge Ge3 3 0.0 0.0 0.93 1.0
|
Ce Tc Ge Ge 4.78 4.78 4.78 60 60 60
|
Ce Tc Ge Ge
|
4.8 4.8 4.8
59 59 59
Ce
0.38 0.38 0.38
Tc
0.00 0.00 0.00
Ge
0.69 0.69 0.69
Ge
0.07 0.07 0.07
|
cubic
|
Ce Tc Ge Ge 0 3 o o + 0 3 o + o 0 3 + o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 3 o o o 1 2 o - - 1 2 - o - 1 2 - - o 2 3 o + + 2 3 + o + 2 3 + + o
|
Ce
Tc 1 4.4
Ge 1 3.6 2 180
Ge 2 0.8 1 0 3 -90
|
CeTcGe2 crystallizes in the trigonal R3m space group. Ce(1) is bonded in a 11-coordinate geometry to three equivalent Tc(1), four equivalent Ge(1), and four equivalent Ge(2) atoms. All Ce(1)-Tc(1) bond lengths are 2.82 Å. There are three shorter (2.78 Å) and one longer (3.62 Å) Ce(1)-Ge(1) bond length. There are three shorter (2.78 Å) and one longer (3.62 Å) Ce(1)-Ge(2) bond length. Tc(1) is bonded in a single-bond geometry to three equivalent Ce(1) and one Ge(2) atom. The Tc(1)-Ge(2) bond length is 0.87 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 3-coordinate geometry to four equivalent Ce(1) atoms. In the second Ge site, Ge(2) is bonded in a single-bond geometry to four equivalent Ce(1) and one Tc(1) atom.
|
D73Rv4kp9C_310GBFCJ9EfysjZoK
|
R3m
Hf (1a) [Ba]1[Mo][Mn][Hf]23([Mn][Mo]1)[Mn][Mo]([Ba]2)[Ba]3.[Mn].[Ba]
Mn (1a) [Mn]#[Mo]
Mo (1a) [Mn]#[Mo]
Ba (1a) [Mo][Mn]1[Hf][Mn]2[Mo][Ba][Mo][Mn]([Hf]1)[Hf]2.[Mo].[Hf]
|
BaHfMnMo
|
data_BaHfMnMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.8
_cell_length_b 4.8
_cell_length_c 4.8
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHfMnMo
_chemical_formula_sum 'Ba1 Hf1 Mn1 Mo1'
_cell_volume 78.38
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.4 0.4 0.4 1.0
Hf Hf1 1 0.7 0.7 0.7 1.0
Mn Mn2 1 0.0 0.0 0.0 1.0
Mo Mo3 1 0.1 0.1 0.1 1.0
|
data_BaHfMnMo
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.8
_cell_length_b 4.8
_cell_length_c 11.77
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural BaHfMnMo
_chemical_formula_sum 'Ba3 Hf3 Mn3 Mo3'
_cell_volume 235.14
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 3 0.0 0.0 0.6 1.0
Hf Hf1 3 0.0 0.0 0.3 1.0
Mn Mn2 3 0.0 0.0 0.0 1.0
Mo Mo3 3 0.0 0.0 0.9 1.0
|
Ba Hf Mn Mo 4.8 4.8 4.8 60 60 60
|
Ba Hf Mn Mo
|
4.8 4.8 4.8
59 59 59
Ba
0.40 0.40 0.40
Hf
0.70 0.70 0.70
Mn
0.00 0.00 0.00
Mo
0.10 0.10 0.10
|
cubic
|
Ba Hf Mn Mo 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - o o 0 1 o - o 0 1 o o - 1 3 o + + 1 3 + o + 1 3 + + o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o o o
|
Ba
Hf 1 3.5
Mn 1 4.7 2 180
Mo 3 1.2 1 0 2 0
|
BaHfMoMn crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 11-coordinate geometry to four equivalent Hf(1), four equivalent Mo(1), and three equivalent Mn(1) atoms. There are three shorter (2.80 Å) and one longer (3.55 Å) Ba(1)-Hf(1) bond length. There are three shorter (2.80 Å) and one longer (3.55 Å) Ba(1)-Mo(1) bond length. All Ba(1)-Mn(1) bond lengths are 2.87 Å. Hf(1) is bonded in a 11-coordinate geometry to four equivalent Ba(1), three equivalent Mo(1), and four equivalent Mn(1) atoms. All Hf(1)-Mo(1) bond lengths are 2.87 Å. There are three shorter (2.80 Å) and one longer (3.55 Å) Hf(1)-Mn(1) bond length. Mo(1) is bonded in a single-bond geometry to four equivalent Ba(1), three equivalent Hf(1), and one Mn(1) atom. The Mo(1)-Mn(1) bond length is 1.12 Å. Mn(1) is bonded in a single-bond geometry to three equivalent Ba(1), four equivalent Hf(1), and one Mo(1) atom.
|
Vnv7Jn786TPJvzg2nq-Jd2G2-Fv4
|
Cm
Gd (1a) [Gd][Ta][Ta]
Ta (1a) [Ta][Ta][Ta].[Gd]
Ta (2b) [Ta]#[Ta]
|
GdTa3
|
data_GdTa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46
_cell_length_b 5.46
_cell_length_c 5.46
_cell_angle_alpha 134.14
_cell_angle_beta 134.14
_cell_angle_gamma 66.87
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdTa3
_chemical_formula_sum 'Gd1 Ta3'
_cell_volume 82.65
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.0 0.0 0.0 1.0
Ta Ta1 1 0.0 0.0 0.56 1.0
Ta Ta2 1 0.0 0.13 0.28 1.0
Ta Ta3 1 0.13 0.0 0.28 1.0
|
data_GdTa3
_symmetry_space_group_name_H-M Cm
_cell_length_a 6.02
_cell_length_b 6.02
_cell_length_c 5.46
_cell_angle_alpha 90.0
_cell_angle_beta 123.44
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural GdTa3
_chemical_formula_sum 'Gd2 Ta6'
_cell_volume 165.31
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 2 0.0 0.0 0.0 1.0
Ta Ta1 4 0.44 0.44 0.15 1.0
Ta Ta2 2 0.0 0.0 0.56 1.0
|
Gd Ta Ta Ta 5.46 5.46 5.46 134 134 66
|
Gd Ta Ta Ta
|
5.5 5.5 5.5
134 134 66
Gd
0.00 0.00 0.00
Ta
0.00 0.00 0.56
Ta
0.00 0.13 0.28
Ta
0.13 0.00 0.28
|
tetragonal
|
Gd Ta Ta Ta 0 2 o o o 0 3 o o o 0 1 o o - 1 2 o o o 1 3 o o o 2 3 o o o
|
Gd
Ta 1 3.1
Ta 1 1.2 2 26
Ta 3 0.8 1 70 2 43
| null |
xdZJFlaxqwypKaxL37y8jZgGcWuD
|
P1
In (1a) Cl[In]
Cl (1a) Cl[In]
Sr (1a) [Sr]=[In]
In (1a) [Sr]=[In]
|
ClIn2Sr
|
data_SrIn2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16
_cell_length_b 4.32
_cell_length_c 7.15
_cell_angle_alpha 90.0
_cell_angle_beta 95.11
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrIn2Cl
_chemical_formula_sum 'Sr1 In2 Cl1'
_cell_volume 127.97
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr3 1 0.78 0.16 0.21 1.0
In In1 1 0.07 0.16 0.63 1.0
In In2 1 0.98 0.0 0.26 1.0
Cl Cl0 1 0.69 0.0 0.58 1.0
|
data_SrIn2Cl
_symmetry_space_group_name_H-M P1
_cell_length_a 4.16
_cell_length_b 4.32
_cell_length_c 7.15
_cell_angle_alpha 90.0
_cell_angle_beta 95.11
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrIn2Cl
_chemical_formula_sum 'Sr1 In2 Cl1'
_cell_volume 127.97
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.78 0.16 0.21 1.0
In In1 1 0.07 0.16 0.63 1.0
In In2 1 0.98 0.0 0.26 1.0
Cl Cl3 1 0.69 0.0 0.58 1.0
|
Sr In In Cl 4.16 4.32 7.15 90 95 90
|
Sr In In Cl
|
4.2 4.3 7.1
90 95 90
Sr
0.78 0.16 0.21
In
0.07 0.16 0.63
In
0.98 0.00 0.26
Cl
0.69 0.00 0.58
|
monoclinic
|
Sr In In Cl 0 2 o o o 1 3 - o o
|
Sr
In 1 4.4
In 1 1.1 2 108
Cl 3 2.7 2 26 1 157
| null |
4lkGVbn49TvaCMxSHX_pwQOeOpn6
|
R3m
Zr (1a) [Bi][V@]12[Ca][V]34([Zr]5672[V]([Ca]1)([Bi]6[Ca]5)([Bi]37)[Ca]4)[Bi]
V (1a) [Bi][Zr][V]1234[Ca][Bi][Zr][Bi]4[Zr]3[Bi]([Ca]1)[Ca]2
Ca (1a) [Ca]1[V]2[Zr]3[Bi]4[Zr@@]51[Bi]1[Zr]2[V@]21[Bi]5[Zr]2[V]34
Bi (1a) [V][Zr@@]12[V][Ca][Zr][V@@]3([Bi]1)[Zr][Ca][V]2[Ca][Zr]3
|
BiCaVZr
|
data_CaZrVBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08
_cell_length_b 5.08
_cell_length_c 5.08
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZrVBi
_chemical_formula_sum 'Ca1 Zr1 V1 Bi1'
_cell_volume 92.84
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca1 1 0.0 0.0 0.0 1.0
Zr Zr3 1 0.8 0.8 0.8 1.0
V V2 1 0.39 0.39 0.39 1.0
Bi Bi0 1 0.59 0.59 0.59 1.0
|
data_CaZrVBi
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.08
_cell_length_b 5.08
_cell_length_c 12.45
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural CaZrVBi
_chemical_formula_sum 'Ca3 Zr3 V3 Bi3'
_cell_volume 278.53
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 3 0.0 0.0 0.0 1.0
Zr Zr1 3 0.0 0.0 0.2 1.0
V V2 3 0.0 0.0 0.61 1.0
Bi Bi3 3 0.0 0.0 0.41 1.0
|
Ca Zr V Bi 5.08 5.08 5.08 60 60 60
|
Ca Zr V Bi
|
5.1 5.1 5.1
59 59 59
Ca
0.00 0.00 0.00
Zr
0.80 0.80 0.80
V
0.39 0.39 0.39
Bi
0.59 0.59 0.59
|
cubic
|
Ca Zr V Bi 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o - 0 3 - - o 0 3 - o - 0 3 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 3 o o o 1 2 o o + 1 2 o + o 1 2 + o o 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o
|
Ca
Zr 1 10.0
V 1 4.9 2 0
Bi 3 2.5 2 0 1 90
|
CaZrVBi crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 7-coordinate geometry to one Zr(1), three equivalent V(1), and three equivalent Bi(1) atoms. The Ca(1)-Zr(1) bond length is 2.53 Å. All Ca(1)-V(1) bond lengths are 3.02 Å. All Ca(1)-Bi(1) bond lengths are 3.07 Å. Zr(1) is bonded in a distorted linear geometry to one Ca(1), three equivalent V(1), and four equivalent Bi(1) atoms. All Zr(1)-V(1) bond lengths are 3.07 Å. There is one shorter (2.53 Å) and three longer (3.35 Å) Zr(1)-Bi(1) bond lengths. V(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Zr(1), and four equivalent Bi(1) atoms. There is one shorter (2.53 Å) and three longer (3.35 Å) V(1)-Bi(1) bond lengths. Bi(1) is bonded in a 11-coordinate geometry to three equivalent Ca(1), four equivalent Zr(1), and four equivalent V(1) atoms.
|
67Uj6u6w0fYF6NJJiZNYofsWbckT
|
P1
Ti (1a) [Ti]#[Rh]
Rh (1a) [Ti]#[Rh]
Ti (1a) [Ti]#[Sb]
Sb (1a) [Ti]#[Sb]
|
RhSbTi2
|
data_Ti2SbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27
_cell_length_b 5.27
_cell_length_c 5.27
_cell_angle_alpha 139.53
_cell_angle_beta 134.03
_cell_angle_gamma 62.88
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2SbRh
_chemical_formula_sum 'Ti2 Sb1 Rh1'
_cell_volume 67.4
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti2 1 0.0 0.0 0.01 1.0
Ti Ti3 1 0.82 0.0 0.32 1.0
Sb Sb1 1 0.0 0.06 0.18 1.0
Rh Rh0 1 0.0 0.0 0.48 1.0
|
data_Ti2SbRh
_symmetry_space_group_name_H-M P1
_cell_length_a 3.64
_cell_length_b 4.11
_cell_length_c 5.27
_cell_angle_alpha 112.98
_cell_angle_beta 110.24
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2SbRh
_chemical_formula_sum 'Ti2 Sb1 Rh1'
_cell_volume 67.4
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.5 0.68 0.5 1.0
Ti Ti1 1 0.99 0.99 0.99 1.0
Sb Sb2 1 0.82 0.88 0.88 1.0
Rh Rh3 1 0.52 0.52 0.52 1.0
|
Ti Ti Sb Rh 5.27 5.27 5.27 139 134 62
|
Ti Ti Sb Rh
|
5.3 5.3 5.3
139 134 62
Ti
0.00 0.00 0.01
Ti
0.82 0.00 0.32
Sb
0.00 0.06 0.18
Rh
0.00 0.00 0.48
|
orthorhombic
|
Ti Ti Sb Rh 0 2 o o o 1 3 + o o
|
Ti
Ti 1 3.4
Sb 1 0.7 2 115
Rh 3 1.8 1 156 2 -89
| null |
26x7Q-G5q6sKGd9iusPvOUnYf-zs
|
R3m
Br (1a) Br[Ta].[Ta].[Ta].[Ta].[Ta].[Ta].[Ta]
Ta (1a) [Ta].[Ta].[Ta].[Ta]
Ta (3b) [Ta].[Ta]
|
BrTa4
|
data_Ta4Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13
_cell_length_b 5.13
_cell_length_c 5.13
_cell_angle_alpha 109.47
_cell_angle_beta 109.47
_cell_angle_gamma 109.47
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta4Br
_chemical_formula_sum 'Ta4 Br1'
_cell_volume 103.81
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta1 1 0.48 0.52 0.48 1.0
Ta Ta2 1 0.48 0.48 0.48 1.0
Ta Ta3 1 0.48 0.48 0.52 1.0
Ta Ta4 1 0.52 0.48 0.48 1.0
Br Br0 1 0.0 0.0 0.0 1.0
|
data_Ta4Br
_symmetry_space_group_name_H-M R3m
_cell_length_a 8.37
_cell_length_b 8.37
_cell_length_c 5.13
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural Ta4Br
_chemical_formula_sum 'Ta12 Br3'
_cell_volume 311.44
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+2/3, y+1/3, z+1/3'
8 '-y+2/3, x-y+1/3, z+1/3'
9 '-x+y+2/3, -x+1/3, z+1/3'
10 '-y+2/3, -x+1/3, z+1/3'
11 '-x+y+2/3, y+1/3, z+1/3'
12 'x+2/3, x-y+1/3, z+1/3'
13 'x+1/3, y+2/3, z+2/3'
14 '-y+1/3, x-y+2/3, z+2/3'
15 '-x+y+1/3, -x+2/3, z+2/3'
16 '-y+1/3, -x+2/3, z+2/3'
17 '-x+y+1/3, y+2/3, z+2/3'
18 'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 9 0.03 0.01 0.49 1.0
Ta Ta1 3 0.0 0.0 0.48 1.0
Br Br2 3 0.0 0.0 0.0 1.0
|
Ta Ta Ta Ta Br 5.13 5.13 5.13 109 109 109
|
Ta Ta Ta Ta Br
|
5.1 5.1 5.1
109 109 109
Ta
0.48 0.52 0.48
Ta
0.48 0.48 0.48
Ta
0.48 0.48 0.52
Ta
0.52 0.48 0.48
Br
0.00 0.00 0.00
|
cubic
|
Ta Ta Ta Ta Br 0 1 o o o 0 4 + + + 0 4 o o o 1 3 o o o 1 2 o o o 1 4 + + + 1 4 o o o 2 4 + + + 2 4 o o o 3 4 + + + 3 4 o o o
|
Ta
Ta 1 0.2
Ta 2 0.2 1 109
Ta 2 0.2 1 109 3 -120
Br 2 2.5 1 109 3 120
| null |
2GhCx4Y_fZm8GAHQ662FCHZPBB0M
|
P1
Hg (1a) [Hg]#[Pb]
Pb (1a) [Hg]#[Pb]
Pb (1a) [Se]=[Pb]
Se (1a) [Se]=[Pb]
|
HgPb2Se
|
data_HgPb2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15
_cell_length_b 4.81
_cell_length_c 5.6
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgPb2Se
_chemical_formula_sum 'Hg1 Pb2 Se1'
_cell_volume 111.58
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.0 0.4 0.8 1.0
Pb Pb1 1 0.07 0.4 0.0 1.0
Pb Pb2 1 0.07 0.0 0.8 1.0
Se Se3 1 0.0 0.0 0.0 1.0
|
data_HgPb2Se
_symmetry_space_group_name_H-M P1
_cell_length_a 4.15
_cell_length_b 4.81
_cell_length_c 5.6
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgPb2Se
_chemical_formula_sum 'Hg1 Pb2 Se1'
_cell_volume 111.58
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 -0.0 0.4 0.8 1.0
Pb Pb1 1 0.07 0.0 0.8 1.0
Pb Pb2 1 0.07 0.4 0.0 1.0
Se Se3 1 0.0 0.0 0.0 1.0
|
Hg Pb Pb Se 4.15 4.81 5.6 90 90 90
|
Hg Pb Pb Se
|
4.1 4.8 5.6
90 90 90
Hg
0.00 0.40 0.80
Pb
0.07 0.40 0.00
Pb
0.07 0.00 0.80
Se
0.00 0.00 0.00
|
orthorhombic
|
Hg Pb Pb Se 0 1 o o + 2 3 o o +
|
Hg
Pb 1 4.5
Pb 1 1.9 2 89
Se 2 1.9 3 67 1 -161
| null |
Ebb48oacJBhsesrOTsdU114eihrv
|
R3m
Si (1a) [Si]#[Mo]
Mo (1a) [Si]#[Mo]
Ta (1a) [Si]#[Ta]
Si (1a) [Si]#[Ta]
|
MoSi2Ta
|
data_TaSi2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41
_cell_length_b 4.41
_cell_length_c 4.41
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSi2Mo
_chemical_formula_sum 'Ta1 Si2 Mo1'
_cell_volume 60.58
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta3 1 0.56 0.56 0.56 1.0
Si Si1 1 0.0 0.0 0.0 1.0
Si Si2 1 0.68 0.68 0.68 1.0
Mo Mo0 1 0.12 0.12 0.12 1.0
|
data_TaSi2Mo
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.41
_cell_length_b 4.41
_cell_length_c 10.8
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural TaSi2Mo
_chemical_formula_sum 'Ta3 Si6 Mo3'
_cell_volume 181.74
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 3 0.0 0.0 0.44 1.0
Si Si1 3 0.0 0.0 0.0 1.0
Si Si2 3 0.0 0.0 0.32 1.0
Mo Mo3 3 0.0 0.0 0.88 1.0
|
Ta Si Si Mo 4.41 4.41 4.41 60 60 60
|
Ta Si Si Mo
|
4.4 4.4 4.4
59 59 59
Ta
0.56 0.56 0.56
Si
0.00 0.00 0.00
Si
0.68 0.68 0.68
Mo
0.12 0.12 0.12
|
cubic
|
Ta Si Si Mo 0 2 o o o 1 3 o o o
|
Ta
Si 1 6.0
Si 1 1.3 2 180
Mo 2 1.3 1 0 3 90
| null |
Fe8qjGX7-Acwded5xjqYuY1uBlfs
|
R3m
Cr (1a) [Cr]#[Cr]
Cr (1a) [Cr]#[Cr]
Si (1a) [Si]#[W]
W (1a) [Si]#[W]
|
Cr2SiW
|
data_Cr2SiW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18
_cell_length_b 4.18
_cell_length_c 4.18
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2SiW
_chemical_formula_sum 'Cr2 Si1 W1'
_cell_volume 51.46
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.43 0.43 0.43 1.0
Cr Cr1 1 0.48 0.48 0.48 1.0
Si Si2 1 0.0 0.0 0.0 1.0
W W3 1 0.95 0.95 0.95 1.0
|
data_Cr2SiW
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.18
_cell_length_b 4.18
_cell_length_c 10.23
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural Cr2SiW
_chemical_formula_sum 'Cr6 Si3 W3'
_cell_volume 154.38
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 3 0.0 0.0 0.52 1.0
Cr Cr1 3 0.0 0.0 0.57 1.0
Si Si2 3 0.0 0.0 0.0 1.0
W W3 3 0.0 0.0 0.05 1.0
|
Cr Cr Si W 4.18 4.18 4.18 60 60 60
|
Cr Cr Si W
|
4.2 4.2 4.2
59 59 59
Cr
0.43 0.43 0.43
Cr
0.48 0.48 0.48
Si
0.00 0.00 0.00
W
0.95 0.95 0.95
|
cubic
|
Cr Cr Si W 0 1 o o o 2 3 - - -
|
Cr
Cr 1 0.5
Si 1 4.4 2 180
W 2 4.8 1 180 3 90
| null |
bxv6szeT_Mi1fgyHyqNHWHIQMTcS
|
R3m
Cr (1a) [Cr]#[Pt]
Pt (1a) [Cr]#[Pt]
Zn (1a) [Zn]#[Re]
Re (1a) [Zn]#[Re]
|
CrPtReZn
|
data_ZnCrRePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32
_cell_length_b 4.32
_cell_length_c 4.32
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCrRePt
_chemical_formula_sum 'Zn1 Cr1 Re1 Pt1'
_cell_volume 57.05
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn3 1 0.58 0.58 0.58 1.0
Cr Cr0 1 0.0 0.0 0.0 1.0
Re Re2 1 0.53 0.53 0.53 1.0
Pt Pt1 1 0.06 0.06 0.06 1.0
|
data_ZnCrRePt
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.32
_cell_length_b 4.32
_cell_length_c 10.58
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural ZnCrRePt
_chemical_formula_sum 'Zn3 Cr3 Re3 Pt3'
_cell_volume 171.16
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 3 0.0 0.0 0.42 1.0
Cr Cr1 3 0.0 0.0 0.0 1.0
Re Re2 3 0.0 0.0 0.47 1.0
Pt Pt3 3 0.0 0.0 0.94 1.0
|
Zn Cr Re Pt 4.32 4.32 4.32 60 60 60
|
Zn Cr Re Pt
|
4.3 4.3 4.3
59 59 59
Zn
0.58 0.58 0.58
Cr
0.00 0.00 0.00
Re
0.53 0.53 0.53
Pt
0.06 0.06 0.06
|
cubic
|
Zn Cr Re Pt 0 2 o o o 1 3 o o o
|
Zn
Cr 1 6.1
Re 1 0.5 2 0
Pt 2 0.6 3 0 1 0
| null |
Z8QJiWJ40xHKkdYYrkil4P_WB5Kh
|
Cm
Al (1a) [Al].[Al]
Al (1a) [Al].[Al]
In (1a) [Al][In][Sb]
Sb (1a) [In]#[Sb]
|
Al2InSb
|
data_Al2InSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73
_cell_length_b 3.73
_cell_length_c 6.5
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2InSb
_chemical_formula_sum 'Al2 In1 Sb1'
_cell_volume 90.65
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.87 0.87 0.77 1.0
Al Al1 1 0.87 0.87 0.73 1.0
In In2 1 0.0 0.0 0.0 1.0
Sb Sb3 1 0.0 0.0 0.25 1.0
|
data_Al2InSb
_symmetry_space_group_name_H-M Cm
_cell_length_a 5.28
_cell_length_b 5.28
_cell_length_c 6.5
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural Al2InSb
_chemical_formula_sum 'Al4 In2 Sb2'
_cell_volume 181.3
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 2 0.37 0.5 0.73 1.0
Al Al1 2 0.37 0.5 0.77 1.0
In In2 2 0.0 0.0 0.0 1.0
Sb Sb3 2 0.0 0.0 0.25 1.0
|
Al Al In Sb 3.73 3.73 6.5 90 90 90
|
Al Al In Sb
|
3.7 3.7 6.5
90 90 90
Al
0.87 0.87 0.77
Al
0.87 0.87 0.73
In
0.00 0.00 0.00
Sb
0.00 0.00 0.25
|
tetragonal
|
Al Al In Sb 0 1 o o o 0 2 + + + 1 2 + + + 2 3 o o o
|
Al
Al 1 0.3
In 2 6.6 1 136
Sb 3 1.6 2 44 1 0
| null |
3wlMdeN9V-TlFXObP7ZuQle1-XOV
|
Cm
B (1a) [B].[Os]
Os (1a) [B].[Os]
Os (1a) [Os]#[Os]
Ba (2b) [Ba][Os][Os].[B]
|
BBa2Os2
|
data_Ba2BOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77
_cell_length_b 6.77
_cell_length_c 6.77
_cell_angle_alpha 134.02
_cell_angle_beta 134.02
_cell_angle_gamma 67.05
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2BOs2
_chemical_formula_sum 'Ba2 B1 Os2'
_cell_volume 157.48
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba1 1 0.0 0.64 0.82 1.0
Ba Ba2 1 0.64 0.0 0.82 1.0
B B0 1 0.0 0.0 0.0 1.0
Os Os3 1 0.0 0.0 0.05 1.0
Os Os4 1 0.0 0.0 0.23 1.0
|
data_Ba2BOs2
_symmetry_space_group_name_H-M Cm
_cell_length_a 7.47
_cell_length_b 7.47
_cell_length_c 6.77
_cell_angle_alpha 90.0
_cell_angle_beta 123.53
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural Ba2BOs2
_chemical_formula_sum 'Ba4 B2 Os4'
_cell_volume 314.96
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 4 0.0 0.18 0.82 1.0
B B1 2 0.0 0.0 0.0 1.0
Os Os2 2 0.27 0.5 0.77 1.0
Os Os3 2 0.45 0.5 0.95 1.0
|
Ba Ba B Os Os 6.77 6.77 6.77 134 134 67
|
Ba Ba B Os Os
|
6.8 6.8 6.8
134 134 67
Ba
0.00 0.64 0.82
Ba
0.64 0.00 0.82
B
0.00 0.00 0.00
Os
0.00 0.00 0.05
Os
0.00 0.00 0.23
|
tetragonal
|
Ba Ba B Os Os 0 3 o + + 0 2 o + + 0 4 o + + 1 3 + o + 1 2 + o + 1 4 + o + 2 3 o o o 3 4 o o o
|
Ba
Ba 1 4.8
B 1 4.0 2 53
Os 3 0.3 2 51 1 -53
Os 4 1.2 3 180 2 0
| null |
Y-YmCj6sGs-jkIj_QoSv1x_FZ2Ld
|
R3m
Nb (1a) [Fe]#[Nb]
Fe (1a) [Fe]#[Nb]
Ge (1a) [Nb][Fe][Ge]([Fe][Nb])[Fe][Nb].[Nb].[Nb].[Nb]
|
FeGeNb
|
data_NbFeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11
_cell_length_b 4.11
_cell_length_c 4.11
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbFeGe
_chemical_formula_sum 'Nb1 Fe1 Ge1'
_cell_volume 49.22
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb2 1 0.91 0.91 0.91 1.0
Fe Fe0 1 0.0 0.0 0.0 1.0
Ge Ge1 1 0.36 0.36 0.36 1.0
|
data_NbFeGe
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.11
_cell_length_b 4.11
_cell_length_c 10.08
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural NbFeGe
_chemical_formula_sum 'Nb3 Fe3 Ge3'
_cell_volume 147.67
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 3 0.0 0.0 0.09 1.0
Fe Fe1 3 0.0 0.0 0.0 1.0
Ge Ge2 3 0.0 0.0 0.64 1.0
|
Nb Fe Ge 4.11 4.11 4.11 60 60 60
|
Nb Fe Ge
|
4.1 4.1 4.1
59 59 59
Nb
0.91 0.91 0.91
Fe
0.00 0.00 0.00
Ge
0.36 0.36 0.36
|
cubic
|
Nb Fe Ge 0 1 + + + 0 2 + + o 0 2 + o + 0 2 o + + 1 2 o o - 1 2 o - o 1 2 - o o
|
Nb
Fe 1 9.2
Ge 2 3.6 1 0
|
FeNbGe crystallizes in the trigonal R3m space group. Nb(1) is bonded in a single-bond geometry to one Fe(1) and six equivalent Ge(1) atoms. The Nb(1)-Fe(1) bond length is 0.92 Å. There are three shorter (2.67 Å) and three longer (3.20 Å) Nb(1)-Ge(1) bond lengths. Fe(1) is bonded in a single-bond geometry to one Nb(1) and three equivalent Ge(1) atoms. All Fe(1)-Ge(1) bond lengths are 2.39 Å. Ge(1) is bonded in a 9-coordinate geometry to six equivalent Nb(1) and three equivalent Fe(1) atoms.
|
yhqkm6REvXTnT8s9e3C5brSlhnrH
|
P1
Pr (1a) [B].[Pr]
B (1a) [B].[Pr]
B (1a) [B][Pr].[B]
Co (1a) [Co]#[Co]
Co (1a) [Co]#[Co]
Co (1a) [Co]#[Co]
Co (1a) [Co]#[Co]
Co (1a) [Co]#[Co]
Co (1a) [Co]#[Co]
Co (1a) [Co]#[Co]
Co (1a) [Co]#[Co]
Pr (1a) [Co]#[Pr]
Pr (1a) [Co]#[Pr]
Co (1a) [Co][Co]#[Co]
Co (1a) [Co][Co]#[Co]
Co (1a) [Co][Co]#[Co]
Co (1a) [Co][Co]=[Pr]
Co (1a) [Pr][Co]=[Co]
|
B2Co13Pr3
|
data_Pr3Co13B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12
_cell_length_b 5.12
_cell_length_c 10.83
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Co13B2
_chemical_formula_sum 'Pr3 Co13 B2'
_cell_volume 245.54
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.0 0.0 0.5 1.0
Pr Pr1 1 0.0 0.0 0.34 1.0
Pr Pr2 1 0.0 0.0 0.0 1.0
Co Co3 1 0.56 0.0 0.42 1.0
Co Co4 1 0.72 0.22 0.42 1.0
Co Co5 1 0.28 0.22 0.42 1.0
Co Co6 1 0.0 0.95 0.45 1.0
Co Co7 1 0.56 0.48 0.39 1.0
Co Co8 1 0.56 0.48 0.45 1.0
Co Co9 1 0.0 0.95 0.39 1.0
Co Co10 1 0.56 0.0 0.46 1.0
Co Co11 1 0.56 0.0 0.38 1.0
Co Co12 1 0.72 0.22 0.46 1.0
Co Co13 1 0.72 0.22 0.38 1.0
Co Co14 1 0.28 0.22 0.46 1.0
Co Co15 1 0.28 0.22 0.38 1.0
B B16 1 0.0 0.95 0.0 1.0
B B17 1 0.56 0.48 0.0 1.0
|
data_Pr3Co13B2
_symmetry_space_group_name_H-M P1
_cell_length_a 5.12
_cell_length_b 5.12
_cell_length_c 10.83
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Co13B2
_chemical_formula_sum 'Pr3 Co13 B2'
_cell_volume 245.54
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.0 0.0 0.0 1.0
Pr Pr1 1 0.0 0.0 0.34 1.0
Pr Pr2 1 0.0 0.0 0.5 1.0
Co Co3 1 0.0 0.95 0.39 1.0
Co Co4 1 0.0 0.95 0.45 1.0
Co Co5 1 0.28 0.22 0.38 1.0
Co Co6 1 0.28 0.22 0.42 1.0
Co Co7 1 0.28 0.22 0.46 1.0
Co Co8 1 0.56 0.0 0.38 1.0
Co Co9 1 0.56 0.0 0.42 1.0
Co Co10 1 0.56 0.0 0.46 1.0
Co Co11 1 0.56 0.48 0.39 1.0
Co Co12 1 0.56 0.48 0.45 1.0
Co Co13 1 0.72 0.22 0.38 1.0
Co Co14 1 0.72 0.22 0.42 1.0
Co Co15 1 0.72 0.22 0.46 1.0
B B16 1 0.0 0.95 0.0 1.0
B B17 1 0.56 0.48 0.0 1.0
|
Pr Pr Pr Co Co Co Co Co Co Co Co Co Co Co Co Co B B 5.12 5.12 10.83 90 90 120
|
Pr Pr Pr Co Co Co Co Co Co Co Co Co Co Co Co Co B B
|
5.1 5.1 10.8
90 90 119
Pr
0.00 0.00 0.50
Pr
0.00 0.00 0.34
Pr
0.00 0.00 0.00
Co
0.56 0.00 0.42
Co
0.72 0.22 0.42
Co
0.28 0.22 0.42
Co
0.00 0.95 0.45
Co
0.56 0.48 0.39
Co
0.56 0.48 0.45
Co
0.00 0.95 0.39
Co
0.56 0.00 0.46
Co
0.56 0.00 0.38
Co
0.72 0.22 0.46
Co
0.72 0.22 0.38
Co
0.28 0.22 0.46
Co
0.28 0.22 0.38
B
0.00 0.95 0.00
B
0.56 0.48 0.00
|
hexagonal
|
Pr Pr Pr Co Co Co Co Co Co Co Co Co Co Co Co Co B B 0 6 o - o 1 9 o - o 2 16 o - o 2 17 o o o 2 17 - - o 3 11 o o o 3 10 o o o 4 13 o o o 4 12 o o o 5 15 o o o 5 14 o o o 6 9 o o o 7 8 o o o 16 17 o + o 16 17 - o o
|
Pr
Pr 1 1.7
Pr 2 3.7 1 180
Co 1 3.0 2 73 3 0
Co 4 1.0 1 104 2 94
Co 1 1.6 2 56 4 48
Co 6 4.6 1 90 2 95
Co 6 1.4 5 57 4 -164
Co 8 0.6 6 77 5 -81
Co 7 0.6 8 82 9 180
Co 4 0.4 5 90 6 -90
Co 4 0.4 11 180 5 0
Co 5 0.4 11 67 4 180
Co 5 0.4 13 180 12 0
Co 6 0.4 1 56 9 11
Co 6 0.4 15 180 2 0
B 10 4.2 3 49 7 -180
B 3 2.7 8 58 16 -175
| null |
RmbCjTASMhMsMVKCQo3YrLNvH5Wn
|
R3m
Na (1a) [Na][La]
La (1a) [Na][La]#[Si]
Na (1a) [Na][Si]
Si (1a) [Na][Si]#[La]
|
LaNa2Si
|
data_Na2LaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24
_cell_length_b 5.24
_cell_length_c 5.24
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2LaSi
_chemical_formula_sum 'Na2 La1 Si1'
_cell_volume 101.98
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na1 1 0.0 0.0 0.0 1.0
Na Na2 1 0.56 0.56 0.56 1.0
La La0 1 0.85 0.85 0.85 1.0
Si Si3 1 0.71 0.71 0.71 1.0
|
data_Na2LaSi
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.24
_cell_length_b 5.24
_cell_length_c 12.85
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural Na2LaSi
_chemical_formula_sum 'Na6 La3 Si3'
_cell_volume 305.94
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 3 0.0 0.0 0.0 1.0
Na Na1 3 0.0 0.0 0.44 1.0
La La2 3 0.0 0.0 0.15 1.0
Si Si3 3 0.0 0.0 0.29 1.0
|
Na Na La Si 5.24 5.24 5.24 60 60 60
|
Na Na La Si
|
5.2 5.2 5.2
59 59 59
Na
0.00 0.00 0.00
Na
0.56 0.56 0.56
La
0.85 0.85 0.85
Si
0.71 0.71 0.71
|
cubic
|
Na Na La Si 0 2 - - - 1 3 o o o 2 3 o o o
|
Na
Na 1 7.2
La 2 3.7 1 180
Si 3 1.8 2 0 1 90
|
Na2LaSi crystallizes in the trigonal R3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one La(1) and three equivalent Si(1) atoms. The Na(1)-La(1) bond length is 1.87 Å. All Na(1)-Si(1) bond lengths are 3.07 Å. In the second Na site, Na(2) is bonded in a single-bond geometry to one Si(1) atom. The Na(2)-Si(1) bond length is 1.87 Å. La(1) is bonded in a distorted linear geometry to one Na(1) and one Si(1) atom. The La(1)-Si(1) bond length is 1.87 Å. Si(1) is bonded in a distorted linear geometry to one Na(2), three equivalent Na(1), and one La(1) atom.
|
r-yOr9q6Zm8JNEuryjUh00iuKHkk
|
Cm
Se (1a) [Ga][Se].[Se].[Se].[Se].[Se]
V (1a) [V]#[V]
V (1a) [V]#[V]
Ga (1a) [V]1[V]2[V]3[V]1[Ga]23.[Se]
|
GaSeV2
|
data_V2GaSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97
_cell_length_b 2.97
_cell_length_c 6.67
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2GaSe
_chemical_formula_sum 'V2 Ga1 Se1'
_cell_volume 58.75
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V2 1 0.48 0.48 0.89 1.0
V V3 1 0.48 0.48 0.78 1.0
Ga Ga0 1 0.0 0.0 0.0 1.0
Se Se1 1 0.0 0.0 0.34 1.0
|
data_V2GaSe
_symmetry_space_group_name_H-M Cm
_cell_length_a 4.2
_cell_length_b 4.2
_cell_length_c 6.67
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural V2GaSe
_chemical_formula_sum 'V4 Ga2 Se2'
_cell_volume 117.5
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 2 0.48 0.0 0.78 1.0
V V1 2 0.48 0.0 0.89 1.0
Ga Ga2 2 0.0 0.0 0.0 1.0
Se Se3 2 0.0 0.0 0.34 1.0
|
V V Ga Se 2.97 2.97 6.67 90 90 90
|
V V Ga Se
|
3.0 3.0 6.7
90 90 90
V
0.48 0.48 0.89
V
0.48 0.48 0.78
Ga
0.00 0.00 0.00
Se
0.00 0.00 0.34
|
tetragonal
|
V V Ga Se 0 1 o o o 0 2 + + + 0 2 + o + 0 2 o + + 0 2 o o + 1 2 + + + 1 2 + o + 1 2 o + + 1 2 o o + 2 3 o o o
|
V
V 1 0.7
Ga 2 5.6 1 159
Se 3 2.3 2 21 1 0
| null |
0mfRAifd6zbWv65O5zODR6gJzyXr
|
Cm
Cd (1a) [Ge].[Cd]
Ge (1a) [Ge].[Cd]
Cu (2b) [Cu].[Cu]
|
CdCu2Ge
|
data_CdCu2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09
_cell_length_b 4.09
_cell_length_c 3.72
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdCu2Ge
_chemical_formula_sum 'Cd1 Cu2 Ge1'
_cell_volume 62.3
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.05 0.05 0.0 1.0
Cu Cu1 1 0.05 0.0 0.86 1.0
Cu Cu2 1 0.0 0.05 0.86 1.0
Ge Ge3 1 0.0 0.0 0.0 1.0
|
data_CdCu2Ge
_symmetry_space_group_name_H-M Cm
_cell_length_a 5.79
_cell_length_b 5.79
_cell_length_c 3.72
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural CdCu2Ge
_chemical_formula_sum 'Cd2 Cu4 Ge2'
_cell_volume 124.61
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 2 0.05 0.0 -0.0 1.0
Cu Cu1 4 0.02 0.02 0.86 1.0
Ge Ge2 2 0.0 0.0 0.0 1.0
|
Cd Cu Cu Ge 4.09 4.09 3.72 90 90 90
|
Cd Cu Cu Ge
|
4.1 4.1 3.7
90 90 90
Cd
0.05 0.05 0.00
Cu
0.05 0.00 0.86
Cu
0.00 0.05 0.86
Ge
0.00 0.00 0.00
|
tetragonal
|
Cd Cu Cu Ge 0 3 o o o 1 2 o o o
|
Cd
Cu 1 3.2
Cu 2 0.3 1 87
Ge 1 0.3 2 87 3 -90
| null |
k4fRLV6PJlHqYL26fyZ6SqQfu9s7
|
Cm
Sc (1a) [Hf][Sc]12[Hf][Hf]2[Hf]1
Hf (1a) [Sc][Hf]1([Sc])[Sc][Sc]1
|
HfSc
|
data_HfSc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18
_cell_length_b 3.18
_cell_length_c 4.52
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfSc
_chemical_formula_sum 'Hf1 Sc1'
_cell_volume 45.74
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.59 0.59 0.26 1.0
Sc Sc1 1 0.0 0.0 0.0 1.0
|
data_HfSc
_symmetry_space_group_name_H-M Cm
_cell_length_a 4.5
_cell_length_b 4.5
_cell_length_c 4.52
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural HfSc
_chemical_formula_sum 'Hf2 Sc2'
_cell_volume 91.47
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 2 0.09 0.5 0.26 1.0
Sc Sc1 2 0.0 0.0 0.0 1.0
|
Hf Sc 3.18 3.18 4.52 90 90 90
|
Hf Sc
|
3.2 3.2 4.5
90 90 90
Hf
0.59 0.59 0.26
Sc
0.00 0.00 0.00
|
tetragonal
|
Hf Sc 0 1 o + o 0 1 + o o 0 1 + + o
|
Hf
Sc 1 2.9
| null |
bMpYgV2Hd2PRu-AwprXk6cBsR4Wd
|
R3m
Ni (1a) [Mg]1[Zr][Ni]234[Ir]1([Mg][Zr]2)[Mg][Zr]4[Mg]3
Ir (1a) [Mg][Ir]([Zr])([Zr])([Ni])([Mg])[Mg].[Zr]
Zr (1a) [Mg][Zr]([Ir])([Ir])([Ni])([Ni])[Ni].[Ir]
Mg (1a) [Zr][Mg][Ni]([Ir])([Ir])[Ir]
|
IrMgNiZr
|
data_MgZrNiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.5
_cell_length_b 4.5
_cell_length_c 4.5
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZrNiIr
_chemical_formula_sum 'Mg1 Zr1 Ni1 Ir1'
_cell_volume 64.6
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg1 1 0.0 0.0 0.0 1.0
Zr Zr3 1 0.18 0.18 0.18 1.0
Ni Ni2 1 0.78 0.78 0.78 1.0
Ir Ir0 1 0.59 0.59 0.59 1.0
|
data_MgZrNiIr
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.5
_cell_length_b 4.5
_cell_length_c 11.03
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural MgZrNiIr
_chemical_formula_sum 'Mg3 Zr3 Ni3 Ir3'
_cell_volume 193.8
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 3 0.0 0.0 0.0 1.0
Zr Zr1 3 0.0 0.0 0.82 1.0
Ni Ni2 3 0.0 0.0 0.22 1.0
Ir Ir3 3 0.0 0.0 0.41 1.0
|
Mg Zr Ni Ir 4.5 4.5 4.5 60 60 60
|
Mg Zr Ni Ir
|
4.5 4.5 4.5
59 59 59
Mg
0.00 0.00 0.00
Zr
0.18 0.18 0.18
Ni
0.78 0.78 0.78
Ir
0.59 0.59 0.59
|
cubic
|
Mg Zr Ni Ir 0 2 - - - 0 1 o o o 2 3 o o o
|
Mg
Zr 1 2.0
Ni 2 6.6 1 180
Ir 3 2.1 2 0 1 90
|
MgZrIrNi crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 5-coordinate geometry to one Zr(1), three equivalent Ir(1), and four equivalent Ni(1) atoms. The Mg(1)-Zr(1) bond length is 2.04 Å. All Mg(1)-Ir(1) bond lengths are 2.73 Å. There is one shorter (2.46 Å) and three longer (2.87 Å) Mg(1)-Ni(1) bond lengths. Zr(1) is bonded in a 7-coordinate geometry to one Mg(1), three equivalent Ir(1), and three equivalent Ni(1) atoms. All Zr(1)-Ir(1) bond lengths are 2.73 Å. All Zr(1)-Ni(1) bond lengths are 2.73 Å. Ir(1) is bonded in a 7-coordinate geometry to three equivalent Mg(1), three equivalent Zr(1), and four equivalent Ni(1) atoms. There is one shorter (2.04 Å) and three longer (3.07 Å) Ir(1)-Ni(1) bond lengths. Ni(1) is bonded in a 11-coordinate geometry to four equivalent Mg(1), three equivalent Zr(1), and four equivalent Ir(1) atoms.
|
4zgvZj8DwCea4mmP9Qp8uR7vR7E5
|
R3m
Rh (1a) [La][Nb][La@@]12[Nb]([Na])[La][Rh@]2([La][Nb]1([Na])[Na])[Na]
Nb (1a) [Na][La][Rh][La]12[Rh][La][Nb]2([La][Rh]1)([Na])([Na])[Na]
Na (1a) [Na][Rh@]12[La@]34[Rh]5[Nb@]63[La@]32[Nb@@]2([La@]71[Nb@@]45[Rh]27)[Rh]63.[Nb]
La (1a) [Na][Rh]1[Nb]23[La]4561([Rh]2[Na])([Rh]3[Na])[Nb][Rh]6([Nb]4)[Nb]5
|
LaNaNbRh
|
data_NaLaNbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97
_cell_length_b 4.97
_cell_length_c 4.97
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaNbRh
_chemical_formula_sum 'Na1 La1 Nb1 Rh1'
_cell_volume 87.05
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na1 1 0.0 0.0 0.0 1.0
La La0 1 0.52 0.52 0.52 1.0
Nb Nb2 1 0.28 0.28 0.28 1.0
Rh Rh3 1 0.76 0.76 0.76 1.0
|
data_NaLaNbRh
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.97
_cell_length_b 4.97
_cell_length_c 12.19
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural NaLaNbRh
_chemical_formula_sum 'Na3 La3 Nb3 Rh3'
_cell_volume 261.15
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 3 0.0 0.0 0.0 1.0
La La1 3 0.0 0.0 0.48 1.0
Nb Nb2 3 0.0 0.0 0.72 1.0
Rh Rh3 3 0.0 0.0 0.24 1.0
|
Na La Nb Rh 4.97 4.97 4.97 60 60 60
|
Na La Nb Rh
|
5.0 5.0 5.0
59 59 59
Na
0.00 0.00 0.00
La
0.52 0.52 0.52
Nb
0.28 0.28 0.28
Rh
0.76 0.76 0.76
|
cubic
|
Na La Nb Rh 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 2 3 - - o 2 3 - o - 2 3 - o o 2 3 o - - 2 3 o - o 2 3 o o -
|
Na
La 1 6.3
Nb 2 2.9 1 0
Rh 2 2.9 3 180 1 90
|
NaLaNbRh crystallizes in the trigonal R3m space group. Na(1) is bonded in a 8-coordinate geometry to four equivalent Nb(1) and four equivalent Rh(1) atoms. There are three shorter (2.95 Å) and one longer (3.37 Å) Na(1)-Nb(1) bond length. There is one shorter (2.94 Å) and three longer (3.08 Å) Na(1)-Rh(1) bond lengths. La(1) is bonded in a distorted body-centered cubic geometry to four equivalent Nb(1) and four equivalent Rh(1) atoms. There is one shorter (2.94 Å) and three longer (3.08 Å) La(1)-Nb(1) bond lengths. There is one shorter (2.94 Å) and three longer (3.08 Å) La(1)-Rh(1) bond lengths. Nb(1) is bonded in a 14-coordinate geometry to four equivalent Na(1), four equivalent La(1), and six equivalent Rh(1) atoms. There are three shorter (3.40 Å) and three longer (3.65 Å) Nb(1)-Rh(1) bond lengths. Rh(1) is bonded in a distorted body-centered cubic geometry to four equivalent Na(1), four equivalent La(1), and six equivalent Nb(1) atoms.
|
LQpTIiVLw7tFhmpBE5jsqlt_0FK_
|
R3m
Ca (1a) [Be]1[Hf][Tl]2[Ca][Hf]3([Tl]1)[Tl][Be][Hf]2[Be][Tl]3.[Hf]
Tl (1a) [Ca]=[Hf]1[Be][Hf]2[Ca][Tl]([Ca][Hf@]([Be]1)([Be]2)[Ca])[Be]
Be (1a) [Tl][Be][Hf]123[Ca][Tl]2[Hf][Tl]2[Hf]([Tl]3[Ca]1)[Ca]2.[Hf]
Hf (1a) [Tl][Ca][Hf]1([Be])([Be])([Be])[Ca][Tl][Ca]1.[Ca]=[Tl].[Be]
|
BeCaHfTl
|
data_CaHfBeTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02
_cell_length_b 5.02
_cell_length_c 5.02
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHfBeTl
_chemical_formula_sum 'Ca1 Hf1 Be1 Tl1'
_cell_volume 89.32
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca1 1 0.55 0.55 0.55 1.0
Hf Hf2 1 0.32 0.32 0.32 1.0
Be Be0 1 0.0 0.0 0.0 1.0
Tl Tl3 1 0.77 0.77 0.77 1.0
|
data_CaHfBeTl
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.02
_cell_length_b 5.02
_cell_length_c 12.29
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural CaHfBeTl
_chemical_formula_sum 'Ca3 Hf3 Be3 Tl3'
_cell_volume 267.97
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 3 0.0 0.0 0.45 1.0
Hf Hf1 3 0.0 0.0 0.68 1.0
Be Be2 3 0.0 0.0 -0.0 1.0
Tl Tl3 3 0.0 0.0 0.23 1.0
|
Ca Hf Be Tl 5.02 5.02 5.02 60 60 60
|
Ca Hf Be Tl
|
5.0 5.0 5.0
59 59 59
Ca
0.55 0.55 0.55
Hf
0.32 0.32 0.32
Be
0.00 0.00 0.00
Tl
0.77 0.77 0.77
|
cubic
|
Ca Hf Be Tl 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 - - - 2 3 - - o 2 3 o - - 2 3 - o -
|
Ca
Hf 1 2.8
Be 2 3.9 1 180
Tl 1 2.7 2 180 3 90
|
CaBeHfTl crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 11-coordinate geometry to three equivalent Be(1), four equivalent Hf(1), and four equivalent Tl(1) atoms. All Ca(1)-Be(1) bond lengths are 3.24 Å. There is one shorter (2.78 Å) and three longer (3.18 Å) Ca(1)-Hf(1) bond lengths. There is one shorter (2.78 Å) and three longer (3.18 Å) Ca(1)-Tl(1) bond lengths. Be(1) is bonded in a 7-coordinate geometry to three equivalent Ca(1), three equivalent Hf(1), and one Tl(1) atom. All Be(1)-Hf(1) bond lengths are 2.90 Å. The Be(1)-Tl(1) bond length is 2.78 Å. Hf(1) is bonded in a 10-coordinate geometry to four equivalent Ca(1), three equivalent Be(1), and three equivalent Tl(1) atoms. All Hf(1)-Tl(1) bond lengths are 3.24 Å. Tl(1) is bonded in a 8-coordinate geometry to four equivalent Ca(1), one Be(1), and three equivalent Hf(1) atoms.
|
qrNqYPJR35MH93EkxmULRqH4TN9F
|
P1
Cr (1a) [Cr]#[Ag]
Ag (1a) [Cr][Ag][Ag]
Ag (1a) [Cr][Ag][Ag]
Nb (1a) [Nb][Cr]1[Nb][Ag]=[Ag][Nb][Cr][Ag]1
|
Ag2CrNb
|
data_NbCrAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.8
_cell_length_b 4.59
_cell_length_c 5.39
_cell_angle_alpha 90.0
_cell_angle_beta 101.01
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCrAg2
_chemical_formula_sum 'Nb1 Cr1 Ag2'
_cell_volume 67.8
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb3 1 0.49 0.0 0.64 1.0
Cr Cr2 1 0.0 0.0 0.0 1.0
Ag Ag0 1 0.81 0.29 0.0 1.0
Ag Ag1 1 0.96 0.29 0.29 1.0
|
data_NbCrAg2
_symmetry_space_group_name_H-M P1
_cell_length_a 2.8
_cell_length_b 4.59
_cell_length_c 5.39
_cell_angle_alpha 90.0
_cell_angle_beta 101.01
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCrAg2
_chemical_formula_sum 'Nb1 Cr1 Ag2'
_cell_volume 67.8
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.49 0.0 0.64 1.0
Cr Cr1 1 0.0 0.0 0.0 1.0
Ag Ag2 1 0.81 0.29 0.0 1.0
Ag Ag3 1 0.96 0.29 0.29 1.0
|
Nb Cr Ag Ag 2.8 4.59 5.39 90 101 90
|
Nb Cr Ag Ag
|
2.8 4.6 5.4
90 101 90
Nb
0.49 0.00 0.64
Cr
0.00 0.00 0.00
Ag
0.81 0.29 0.00
Ag
0.96 0.29 0.29
|
monoclinic
|
Nb Cr Ag Ag 0 3 - o o 0 1 o o + 0 1 + o + 0 0 + o o 0 2 o o + 1 2 - o o 2 3 o o o
|
Nb
Cr 1 3.5
Ag 2 2.6 1 80
Ag 3 1.5 1 35 2 173
| null |
fnbj8qegr9g6GBudHd_rd1a3w-SZ
|
R3m
Tc (1a) FF.F[Tc]
Ge (1a) F[Ge](F)F
F (3b) F[Ge]
|
F3GeTc
|
data_TcGeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46
_cell_length_b 4.46
_cell_length_c 4.46
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcGeF3
_chemical_formula_sum 'Tc1 Ge1 F3'
_cell_volume 88.71
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tc Tc4 1 0.23 0.23 0.23 1.0
Ge Ge3 1 0.0 0.0 0.0 1.0
F F0 1 0.23 0.0 0.0 1.0
F F1 1 0.0 0.23 0.0 1.0
F F2 1 0.0 0.0 0.23 1.0
|
data_TcGeF3
_symmetry_space_group_name_H-M R3m
_cell_length_a 6.31
_cell_length_b 6.31
_cell_length_c 7.72
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural TcGeF3
_chemical_formula_sum 'Tc3 Ge3 F9'
_cell_volume 266.12
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tc Tc0 3 0.0 0.0 0.23 1.0
Ge Ge1 3 0.0 0.0 0.0 1.0
F F2 9 0.15 0.08 0.08 1.0
|
Tc Ge F F F 4.46 4.46 4.46 90 90 90
|
Tc Ge F F F
|
4.5 4.5 4.5
90 90 90
Tc
0.23 0.23 0.23
Ge
0.00 0.00 0.00
F
0.23 0.00 0.00
F
0.00 0.23 0.00
F
0.00 0.00 0.23
|
cubic
|
Tc Ge F F F 0 4 o o o 0 3 o o o 0 2 o o o 1 4 o o o 1 3 o o o 1 2 o o o
|
Tc
Ge 1 1.8
F 2 1.0 1 55
F 2 1.0 3 90 1 45
F 2 1.0 1 55 3 120
| null |
QDnaFQ26RkAOB29StSdpXPBLnRxA
|
Cm
Au (1a) [Au]#[Tl]
Au (1a) [Au]#[Tl]
Tl (1a) [Au][Tl]=[Au]
K (1a) [K][Au]
|
Au2KTl
|
data_KTlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73
_cell_length_b 3.73
_cell_length_c 7.77
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTlAu2
_chemical_formula_sum 'K1 Tl1 Au2'
_cell_volume 108.41
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K2 1 0.0 0.0 0.66 1.0
Tl Tl3 1 0.87 0.87 0.32 1.0
Au Au0 1 0.0 0.0 0.22 1.0
Au Au1 1 0.87 0.87 0.46 1.0
|
data_KTlAu2
_symmetry_space_group_name_H-M Cm
_cell_length_a 5.28
_cell_length_b 5.28
_cell_length_c 7.77
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural KTlAu2
_chemical_formula_sum 'K2 Tl2 Au4'
_cell_volume 216.82
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 2 0.0 0.0 0.66 1.0
Tl Tl1 2 0.37 0.5 0.32 1.0
Au Au2 2 0.0 0.0 0.22 1.0
Au Au3 2 0.37 0.5 0.46 1.0
|
K Tl Au Au 3.73 3.73 7.77 90 90 90
|
K Tl Au Au
|
3.7 3.7 7.8
90 90 90
K
0.00 0.00 0.66
Tl
0.87 0.87 0.32
Au
0.00 0.00 0.22
Au
0.87 0.87 0.46
|
tetragonal
|
K Tl Au Au 0 3 - - o 1 2 + + o 1 3 o o o
|
K
Tl 1 5.3
Au 1 3.4 2 60
Au 2 1.1 1 60 3 180
|
KAu2Tl crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two KAu2Tl clusters. K(1) is bonded in a single-bond geometry to one Au(2) atom. The K(1)-Au(2) bond length is 1.66 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a single-bond geometry to one Tl(1) atom. The Au(1)-Tl(1) bond length is 1.02 Å. In the second Au site, Au(2) is bonded in a bent 150 degrees geometry to one K(1) and one Tl(1) atom. The Au(2)-Tl(1) bond length is 1.13 Å. Tl(1) is bonded in a distorted bent 150 degrees geometry to one Au(1) and one Au(2) atom.
|
lNUDn8k276Axm-rGPgrDLcxtta4L
|
R3m
Na (1a) [Na][Mg]
Mg (1a) [Na][Mg]
Co (1a) [Na][Mg][Co]([Mg][Na])([Mg][Na])([Zr])([Zr])[Zr].[Na]
Zr (1a) [Na][Mg][Co][Zr](=[Co])[Co]([Mg][Na])[Mg][Na].[Mg]
|
CoMgNaZr
|
data_NaMgZrCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67
_cell_length_b 4.67
_cell_length_c 4.67
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMgZrCo
_chemical_formula_sum 'Na1 Mg1 Zr1 Co1'
_cell_volume 72.06
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na2 1 0.0 0.0 0.0 1.0
Mg Mg1 1 0.95 0.95 0.95 1.0
Zr Zr3 1 0.65 0.65 0.65 1.0
Co Co0 1 0.3 0.3 0.3 1.0
|
data_NaMgZrCo
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.67
_cell_length_b 4.67
_cell_length_c 11.44
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural NaMgZrCo
_chemical_formula_sum 'Na3 Mg3 Zr3 Co3'
_cell_volume 216.17
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 3 0.0 0.0 0.0 1.0
Mg Mg1 3 0.0 0.0 0.05 1.0
Zr Zr2 3 0.0 0.0 0.35 1.0
Co Co3 3 0.0 0.0 0.7 1.0
|
Na Mg Zr Co 4.67 4.67 4.67 60 60 60
|
Na Mg Zr Co
|
4.7 4.7 4.7
59 59 59
Na
0.00 0.00 0.00
Mg
0.95 0.95 0.95
Zr
0.65 0.65 0.65
Co
0.30 0.30 0.30
|
cubic
|
Na Mg Zr Co 0 1 - - - 0 2 o - - 0 2 - o - 0 2 - - o 0 3 o o - 0 3 o - o 0 3 - o o 1 2 + o o 1 2 o + o 1 2 o o + 1 3 + + o 1 3 + o + 1 3 o + + 2 3 o o + 2 3 o + o 2 3 + o o
|
Na
Mg 1 10.9
Zr 2 3.4 1 0
Co 1 3.4 3 0 2 -90
|
NaMgZrCo crystallizes in the trigonal R3m space group. Na(1) is bonded in a single-bond geometry to one Mg(1), three equivalent Zr(1), and four equivalent Co(1) atoms. The Na(1)-Mg(1) bond length is 0.52 Å. All Na(1)-Zr(1) bond lengths are 2.70 Å. There are three shorter (2.72 Å) and one longer (3.46 Å) Na(1)-Co(1) bond length. Mg(1) is bonded in a single-bond geometry to one Na(1), four equivalent Zr(1), and three equivalent Co(1) atoms. There are three shorter (2.72 Å) and one longer (3.46 Å) Mg(1)-Zr(1) bond length. All Mg(1)-Co(1) bond lengths are 2.70 Å. Zr(1) is bonded in a 10-coordinate geometry to three equivalent Na(1), four equivalent Mg(1), and three equivalent Co(1) atoms. All Zr(1)-Co(1) bond lengths are 2.70 Å. Co(1) is bonded in a distorted q6 geometry to four equivalent Na(1), three equivalent Mg(1), and three equivalent Zr(1) atoms.
|
F95MFGBbr3_IwjxEoIjdGoZOXDor
|
R3m
Pt (1a) [Hg]12[Hg]3[Hg]1[Pt]23
Pb (1a) [Pb]12[Hg]3[Hg]1[Hg]23
Hg (3b) [Hg]#[Pb]
|
Hg3PbPt
|
data_Hg3PtPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65
_cell_length_b 5.65
_cell_length_c 5.65
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg3PtPb
_chemical_formula_sum 'Hg3 Pt1 Pb1'
_cell_volume 180.68
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg1 1 0.83 0.0 0.83 1.0
Hg Hg2 1 0.83 0.83 0.0 1.0
Hg Hg3 1 0.0 0.83 0.83 1.0
Pt Pt4 1 0.0 0.0 0.0 1.0
Pb Pb0 1 0.83 0.83 0.83 1.0
|
data_Hg3PtPb
_symmetry_space_group_name_H-M R3m
_cell_length_a 8.0
_cell_length_b 8.0
_cell_length_c 9.79
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural Hg3PtPb
_chemical_formula_sum 'Hg9 Pt3 Pb3'
_cell_volume 542.04
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 9 0.12 0.06 0.88 1.0
Pt Pt1 3 0.0 0.0 0.0 1.0
Pb Pb2 3 0.0 0.0 0.83 1.0
|
Hg Hg Hg Pt Pb 5.65 5.65 5.65 90 90 90
|
Hg Hg Hg Pt Pb
|
5.7 5.7 5.7
90 90 90
Hg
0.83 0.00 0.83
Hg
0.83 0.83 0.00
Hg
0.00 0.83 0.83
Pt
0.00 0.00 0.00
Pb
0.83 0.83 0.83
|
cubic
|
Hg Hg Hg Pt Pb 0 4 o - o 0 3 + o + 1 4 o o - 1 3 + + o 2 4 - o o 2 3 o + +
|
Hg
Hg 1 6.6
Hg 1 6.6 2 60
Pt 2 6.6 1 60 3 -71
Pb 1 4.7 2 45 3 -55
| null |
1RB8ofwOZ7qoFbkJUJOMXVkJUp6s
|
Cm
Ga (1a) [Ga]#[Nb]
Ga (1a) [Ga]#[Nb]
Nb (1a) [Ga][Nb]#[Ga]
K (1a) [K][K].[K][K].[K][K].[K]
|
Ga2KNb
|
data_KNbGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.47
_cell_length_b 10.47
_cell_length_c 10.47
_cell_angle_alpha 16.83
_cell_angle_beta 16.83
_cell_angle_gamma 16.83
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNbGa2
_chemical_formula_sum 'K1 Nb1 Ga2'
_cell_volume 83.98
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K2 1 0.0 0.0 0.0 1.0
Nb Nb3 1 0.0 0.0 0.48 1.0
Ga Ga0 1 0.0 0.0 0.41 1.0
Ga Ga1 1 0.0 0.0 0.56 1.0
|
data_KNbGa2
_symmetry_space_group_name_H-M Cm
_cell_length_a 5.31
_cell_length_b 3.07
_cell_length_c 10.47
_cell_angle_alpha 90.0
_cell_angle_beta 99.73
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural KNbGa2
_chemical_formula_sum 'K2 Nb2 Ga4'
_cell_volume 167.97
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 2 0.0 0.0 0.0 1.0
Nb Nb1 2 -0.0 0.0 0.52 1.0
Ga Ga2 2 -0.0 0.0 0.59 1.0
Ga Ga3 2 -0.0 0.0 0.44 1.0
|
K Nb Ga Ga 10.47 10.47 10.47 16 16 16
|
K Nb Ga Ga
|
10.5 10.5 10.5
16 16 16
K
0.00 0.00 0.00
Nb
0.00 0.00 0.48
Ga
0.00 0.00 0.41
Ga
0.00 0.00 0.56
|
trigonal
|
K Nb Ga Ga 0 0 o + - 0 0 + - o 0 0 + o - 1 2 o o o 1 3 o o o
|
K
Nb 1 5.0
Ga 2 0.7 1 0
Ga 2 0.8 3 180 1 0
| null |
cPfmQEn2dpBwFczyMnLZx7n-iYD-
|
R3m
Sc (1a) [Pt]12[Pt]3[Pt]1[Sc]23
V (1a) [Pt]12[Pt]3[Pt]1[V]23
Pt (3b) [V]#[Pt]
|
Pt3ScV
|
data_ScVPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64
_cell_length_b 4.64
_cell_length_c 4.64
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScVPt3
_chemical_formula_sum 'Sc1 V1 Pt3'
_cell_volume 99.95
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.0 0.0 0.0 1.0
V V4 1 0.32 0.32 0.32 1.0
Pt Pt1 1 0.32 0.0 0.32 1.0
Pt Pt2 1 0.32 0.32 0.0 1.0
Pt Pt3 1 0.0 0.32 0.32 1.0
|
data_ScVPt3
_symmetry_space_group_name_H-M R3m
_cell_length_a 6.56
_cell_length_b 6.56
_cell_length_c 8.04
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural ScVPt3
_chemical_formula_sum 'Sc3 V3 Pt9'
_cell_volume 299.85
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 3 0.0 0.0 0.0 1.0
V V1 3 0.0 0.0 0.32 1.0
Pt Pt2 9 0.11 0.21 0.21 1.0
|
Sc V Pt Pt Pt 4.64 4.64 4.64 90 90 90
|
Sc V Pt Pt Pt
|
4.6 4.6 4.6
90 90 90
Sc
0.00 0.00 0.00
V
0.32 0.32 0.32
Pt
0.32 0.00 0.32
Pt
0.32 0.32 0.00
Pt
0.00 0.32 0.32
|
cubic
|
Sc V Pt Pt Pt 0 4 o o o 0 3 o o o 0 2 o o o 1 4 o o o 1 2 o o o 1 3 o o o
|
Sc
V 1 2.6
Pt 2 1.5 1 55
Pt 2 1.5 1 55 3 120
Pt 2 1.5 3 90 4 90
| null |
uBxJwwfFVKKdGkHp5GgL0ltczU4Q
|
Cm
Li (1a) [Li].[In]
In (1a) [Li].[In]
Y (1a) [Li][Y]#[In]
|
InLiY
|
data_LiYIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22
_cell_length_b 6.2
_cell_length_c 3.56
_cell_angle_alpha 73.6
_cell_angle_beta 73.12
_cell_angle_gamma 33.28
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYIn
_chemical_formula_sum 'Li1 Y1 In1'
_cell_volume 71.72
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li1 1 0.49 0.53 0.27 1.0
Y Y2 1 0.49 0.53 0.82 1.0
In In0 1 0.49 0.53 0.26 1.0
|
data_LiYIn
_symmetry_space_group_name_H-M Imm2
_cell_length_a 3.56
_cell_length_b 11.35
_cell_length_c 3.56
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 44
_chemical_formula_structural LiYIn
_chemical_formula_sum 'Li2 Y2 In2'
_cell_volume 143.47
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, z+1/2'
7 '-x+1/2, y+1/2, z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 2 0.0 0.0 0.81 1.0
Y Y1 2 0.0 0.0 0.35 1.0
In In2 2 0.0 0.0 0.79 1.0
|
Li Y In 6.22 6.2 3.56 73 73 33
|
Li Y In
|
6.2 6.2 3.6
73 73 33
Li
0.49 0.53 0.27
Y
0.49 0.53 0.82
In
0.49 0.53 0.26
|
orthorhombic
|
Li Y In 0 2 o o o 0 1 o o - 1 2 o o +
|
Li
Y 1 2.0
In 1 0.0 2 180
| null |
sOgFGoGTHhPSnaQb5oQBAgvIFybW
|
P1
Os (1a) [Au]=[Os]1[Ba][Ba]1
Au (1a) [Ba][Ba][Au]#[Os]
Ba (1a) [Os]1[Ba][Ba]1
Ba (1a) [Os]1[Ba][Ba]1.[Au]
|
AuBa2Os
|
data_Ba2OsAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66
_cell_length_b 6.66
_cell_length_c 5.31
_cell_angle_alpha 112.11
_cell_angle_beta 112.11
_cell_angle_gamma 33.63
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2OsAu
_chemical_formula_sum 'Ba2 Os1 Au1'
_cell_volume 119.84
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba1 1 0.15 0.0 0.09 1.0
Ba Ba2 1 0.29 0.0 0.47 1.0
Os Os3 1 0.92 0.0 0.31 1.0
Au Au0 1 0.63 0.0 0.45 1.0
|
data_Ba2OsAu
_symmetry_space_group_name_H-M P1
_cell_length_a 3.85
_cell_length_b 5.31
_cell_length_c 6.66
_cell_angle_alpha 112.11
_cell_angle_beta 106.82
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2OsAu
_chemical_formula_sum 'Ba2 Os1 Au1'
_cell_volume 119.84
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.0 0.09 0.15 1.0
Ba Ba1 1 0.0 0.47 0.29 1.0
Os Os2 1 0.0 0.31 0.92 1.0
Au Au3 1 0.0 0.45 0.63 1.0
|
Ba Ba Os Au 6.66 6.66 5.31 112 112 33
|
Ba Ba Os Au
|
6.7 6.7 5.3
112 112 33
Ba
0.15 0.00 0.09
Ba
0.29 0.00 0.47
Os
0.92 0.00 0.31
Au
0.63 0.00 0.45
|
monoclinic
|
Ba Ba Os Au 0 2 - o o 0 1 o o o 1 2 - o o 1 3 o o o 2 3 o o o
|
Ba
Ba 1 1.9
Os 2 4.6 1 85
Au 2 2.3 3 7 1 180
| null |
YGPO3EynxAtudOLAqjdXBl3Cj_Cy
|
R3m
Er (1a) [O].[O].[O].[Er]
W (1a) [O].[O].[O].[W]
O (3b) [O].[W]
|
ErO3W
|
data_ErWO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95
_cell_length_b 3.95
_cell_length_c 3.95
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErWO3
_chemical_formula_sum 'Er1 W1 O3'
_cell_volume 61.8
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.0 0.0 0.0 1.0
W W4 1 0.98 0.98 0.98 1.0
O O1 1 0.98 0.0 0.98 1.0
O O2 1 0.0 0.98 0.98 1.0
O O3 1 0.98 0.98 0.0 1.0
|
data_ErWO3
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.59
_cell_length_b 5.59
_cell_length_c 6.85
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural ErWO3
_chemical_formula_sum 'Er3 W3 O9'
_cell_volume 185.4
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 3 0.0 0.0 0.0 1.0
W W1 3 0.0 0.0 0.98 1.0
O O2 9 0.02 0.01 0.98 1.0
|
Er W O O O 3.95 3.95 3.95 90 90 90
|
Er W O O O
|
4.0 4.0 4.0
90 90 90
Er
0.00 0.00 0.00
W
0.98 0.98 0.98
O
0.98 0.00 0.98
O
0.00 0.98 0.98
O
0.98 0.98 0.00
|
cubic
|
Er W O O O 0 4 - - o 0 2 - o - 0 3 o - - 1 3 + o o 1 2 o + o 1 4 o o +
|
Er
W 1 6.7
O 2 3.9 1 55
O 2 3.9 1 55 3 -120
O 2 3.9 1 55 3 120
| null |
9zRMCIJD-wH7Ll38nA3XcNO9o0ZE
|
P1
Na (1a) [Na][Ag]
Ag (1a) [Na][Ag]
Mg (1a) [Na][Mg].[Na][Ag].[Na].[Mg].[Mg].[Mg].[Mg]
Na (1a) [Na][Mg].[Na][Mg].[Na][Ag].[Na].[Na].[Na]
|
AgMgNa2
|
data_Na2MgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45
_cell_length_b 3.59
_cell_length_c 8.46
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2MgAg
_chemical_formula_sum 'Na2 Mg1 Ag1'
_cell_volume 104.8
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na2 1 0.72 0.8 0.19 1.0
Na Na3 1 0.0 0.0 0.53 1.0
Mg Mg1 1 0.0 0.0 0.87 1.0
Ag Ag0 1 0.72 0.8 0.56 1.0
|
data_Na2MgAg
_symmetry_space_group_name_H-M P1
_cell_length_a 3.45
_cell_length_b 3.59
_cell_length_c 8.46
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2MgAg
_chemical_formula_sum 'Na2 Mg1 Ag1'
_cell_volume 104.8
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.0 0.0 0.53 1.0
Na Na1 1 0.72 0.8 0.19 1.0
Mg Mg2 1 0.0 0.0 0.87 1.0
Ag Ag3 1 0.72 0.8 0.56 1.0
|
Na Na Mg Ag 3.45 3.59 8.46 90 90 90
|
Na Na Mg Ag
|
3.4 3.6 8.5
90 90 90
Na
0.72 0.80 0.19
Na
0.00 0.00 0.53
Mg
0.00 0.00 0.87
Ag
0.72 0.80 0.56
|
orthorhombic
|
Na Na Mg Ag 0 2 o + - 0 2 + + - 0 0 + o o 0 0 o + o 0 1 + + o 0 3 o o o 1 3 - - o 1 2 o o o 2 3 - - o 2 2 + o o 2 2 o + o
|
Na
Na 1 4.8
Mg 2 2.9 1 127
Ag 1 3.1 2 53 3 0
| null |
QkSgNxU57mzhyWTzMDFBuPZ2HRF9
|
Cm
Cu (1a) [Cu]1[Cu]2[Cu]3[Cu]4562[Cu@@]21[Hf]4[Cu@@]52[Cu]36
Hf (1a) [Mn]#[Hf]
Mn (1a) [Mn]#[Mn]
Mn (1a) [Mn][Mn]#[Hf]
|
CuHfMn2
|
data_HfMn2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83
_cell_length_b 8.83
_cell_length_c 8.83
_cell_angle_alpha 17.7
_cell_angle_beta 17.7
_cell_angle_gamma 17.7
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMn2Cu
_chemical_formula_sum 'Hf1 Mn2 Cu1'
_cell_volume 55.5
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf1 1 0.0 0.0 0.55 1.0
Mn Mn2 1 0.0 0.0 0.3 1.0
Mn Mn3 1 0.0 0.0 0.41 1.0
Cu Cu0 1 0.0 0.0 0.83 1.0
|
data_HfMn2Cu
_symmetry_space_group_name_H-M Cm
_cell_length_a 4.7
_cell_length_b 2.72
_cell_length_c 8.83
_cell_angle_alpha 90.0
_cell_angle_beta 100.23
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural HfMn2Cu
_chemical_formula_sum 'Hf2 Mn4 Cu2'
_cell_volume 111.01
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 2 0.0 0.0 0.45 1.0
Mn Mn1 2 0.0 0.0 0.59 1.0
Mn Mn2 2 0.0 0.0 0.7 1.0
Cu Cu3 2 0.0 0.0 0.17 1.0
|
Hf Mn Mn Cu 8.83 8.83 8.83 17 17 17
|
Hf Mn Mn Cu
|
8.8 8.8 8.8
17 17 17
Hf
0.00 0.00 0.55
Mn
0.00 0.00 0.30
Mn
0.00 0.00 0.41
Cu
0.00 0.00 0.83
|
trigonal
|
Hf Mn Mn Cu 0 2 o o o 0 3 o o o 1 2 o o o 3 3 o + - 3 3 + - o 3 3 + o -
|
Hf
Mn 1 2.2
Mn 2 1.0 1 0
Cu 1 2.5 3 180 2 0
| null |
H_ZxW2YpPJJU7tTvOwj6cIuFKddt
|
R3m
Bi (1a) [Te]=[Bi]
Te (1a) [Te]=[Bi]
Te (3b) [Te][Bi][Te]
|
BiTe4
|
data_BiTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25
_cell_length_b 6.25
_cell_length_c 6.25
_cell_angle_alpha 109.47
_cell_angle_beta 109.47
_cell_angle_gamma 109.47
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiTe4
_chemical_formula_sum 'Bi1 Te4'
_cell_volume 188.14
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.0 0.0 0.0 1.0
Te Te1 1 0.8 0.2 0.8 1.0
Te Te2 1 0.8 0.8 0.8 1.0
Te Te3 1 0.8 0.8 0.2 1.0
Te Te4 1 0.2 0.8 0.8 1.0
|
data_BiTe4
_symmetry_space_group_name_H-M R3m
_cell_length_a 10.21
_cell_length_b 10.21
_cell_length_c 6.25
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural BiTe4
_chemical_formula_sum 'Bi3 Te12'
_cell_volume 564.43
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+2/3, y+1/3, z+1/3'
8 '-y+2/3, x-y+1/3, z+1/3'
9 '-x+y+2/3, -x+1/3, z+1/3'
10 '-y+2/3, -x+1/3, z+1/3'
11 '-x+y+2/3, y+1/3, z+1/3'
12 'x+2/3, x-y+1/3, z+1/3'
13 'x+1/3, y+2/3, z+2/3'
14 '-y+1/3, x-y+2/3, z+2/3'
15 '-x+y+1/3, -x+2/3, z+2/3'
16 '-y+1/3, -x+2/3, z+2/3'
17 '-x+y+1/3, y+2/3, z+2/3'
18 'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 3 0.0 0.0 0.0 1.0
Te Te1 9 0.2 0.41 0.6 1.0
Te Te2 3 0.0 0.0 0.8 1.0
|
Bi Te Te Te Te 6.25 6.25 6.25 109 109 109
|
Bi Te Te Te Te
|
6.3 6.3 6.3
109 109 109
Bi
0.00 0.00 0.00
Te
0.80 0.20 0.80
Te
0.80 0.80 0.80
Te
0.80 0.80 0.20
Te
0.20 0.80 0.80
|
cubic
|
Bi Te Te Te Te 0 2 - - - 0 1 - o - 0 3 - - o 0 4 o - - 1 2 o - o 2 3 o o + 2 4 + o o
|
Bi
Te 1 5.2
Te 2 3.8 1 66
Te 3 3.8 1 71 2 120
Te 3 3.8 1 71 2 -120
| null |
yJ86nSrCm6TAKDAVXyUkM2xMP5lo
|
P1
Ru (1a) [Ru]12[Zn]3[Zn]1[Zn]23
Zn (1a) [Ru]1[Zn][Zn]1
Zn (1a) [Ru]1[Zn][Zn]1
Ru (1a) [Ru]1[Zn][Zn]1
Zn (1a) [Zn]#[Ru]
Ru (1a) [Zn]#[Ru]
Zn (1a) [Zn]1[Zn][Zn]1
Ru (1a) [Zn]=[Ru]1[Zn][Zn]1
Ru (1a) [Zn][Ru]([Ru])([Ru])[Ru]
Ru (1a) [Zn][Ru]([Ru])([Ru])[Zn]
Zn (1a) [Zn][Zn]([Ru])[Zn]
Zn (1a) [Zn][Zn]12([Zn])[Ru]3[Zn]1[Zn]23
Zn (1a) [Zn][Zn]123[Zn][Zn@@]43[Zn]1[Ru]24
Zn (1a) [Zn][Zn]1[Zn][Zn]1
Zn (1a) [Zn][Zn]1[Zn][Zn]1
Zn (1a) [Zn][Zn]1[Zn][Zn][Zn]1([Zn])[Zn].[Zn]#[Ru].[Ru]
|
Ru6Zn10
|
data_Zn5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47
_cell_length_b 7.47
_cell_length_c 4.85
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn5Ru3
_chemical_formula_sum 'Zn10 Ru6'
_cell_volume 234.29
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn6 1 0.12 0.52 0.21 1.0
Zn Zn7 1 0.14 0.95 0.64 1.0
Zn Zn8 1 0.76 0.0 0.21 1.0
Zn Zn9 1 0.88 0.52 0.64 1.0
Zn Zn10 1 0.0 0.31 0.0 1.0
Zn Zn11 1 0.0 0.31 0.42 1.0
Zn Zn12 1 0.74 0.16 0.0 1.0
Zn Zn13 1 0.74 0.16 0.42 1.0
Zn Zn14 1 0.71 0.0 0.64 1.0
Zn Zn15 1 0.86 0.95 0.21 1.0
Ru Ru0 1 0.52 0.57 0.64 1.0
Ru Ru1 1 0.75 0.9 0.21 1.0
Ru Ru2 1 0.96 0.0 0.64 1.0
Ru Ru3 1 0.48 0.57 0.21 1.0
Ru Ru4 1 0.51 0.0 0.21 1.0
Ru Ru5 1 0.25 0.9 0.64 1.0
|
data_Zn5Ru3
_symmetry_space_group_name_H-M P1
_cell_length_a 4.85
_cell_length_b 7.47
_cell_length_c 7.47
_cell_angle_alpha 120.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn5Ru3
_chemical_formula_sum 'Zn10 Ru6'
_cell_volume 234.29
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.0 0.74 0.16 1.0
Zn Zn1 1 0.0 -0.0 0.31 1.0
Zn Zn2 1 0.21 0.12 0.52 1.0
Zn Zn3 1 0.21 0.76 0.0 1.0
Zn Zn4 1 0.21 0.86 0.95 1.0
Zn Zn5 1 0.42 -0.0 0.31 1.0
Zn Zn6 1 0.42 0.74 0.16 1.0
Zn Zn7 1 0.64 0.14 0.95 1.0
Zn Zn8 1 0.64 0.71 0.0 1.0
Zn Zn9 1 0.64 0.88 0.52 1.0
Ru Ru10 1 0.21 0.48 0.57 1.0
Ru Ru11 1 0.21 0.51 0.0 1.0
Ru Ru12 1 0.21 0.75 0.9 1.0
Ru Ru13 1 0.64 0.25 0.9 1.0
Ru Ru14 1 0.64 0.52 0.57 1.0
Ru Ru15 1 0.64 0.96 0.0 1.0
|
Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Ru Ru Ru Ru Ru Ru 7.47 7.47 4.85 90 90 120
|
Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Ru Ru Ru Ru Ru Ru
|
7.5 7.5 4.8
90 90 119
Zn
0.12 0.52 0.21
Zn
0.14 0.95 0.64
Zn
0.76 0.00 0.21
Zn
0.88 0.52 0.64
Zn
0.00 0.31 0.00
Zn
0.00 0.31 0.42
Zn
0.74 0.16 0.00
Zn
0.74 0.16 0.42
Zn
0.71 0.00 0.64
Zn
0.86 0.95 0.21
Ru
0.52 0.57 0.64
Ru
0.75 0.90 0.21
Ru
0.96 0.00 0.64
Ru
0.48 0.57 0.21
Ru
0.51 0.00 0.21
Ru
0.25 0.90 0.64
|
hexagonal
|
Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Ru Ru Ru Ru Ru Ru 0 4 o o o 0 5 o o o 0 3 - o o 0 13 o o o 1 15 o o o 1 3 - o o 1 12 - + o 2 11 o - o 2 6 o o o 2 7 o o o 2 14 o o o 3 10 o o o 3 7 o o o 3 5 + o o 3 6 o o + 3 4 + o + 3 15 + o o 4 6 - o o 5 7 - o o 6 14 o o o 7 14 o o o 7 8 o o o 8 12 o o o 9 11 o o o 10 13 o o o 11 13 o o o
|
Zn
Zn 1 3.8
Zn 1 7.5 2 133
Zn 3 4.1 1 53 2 -9
Zn 1 1.7 2 153 4 164
Zn 1 1.7 5 74 2 87
Zn 3 1.6 4 71 5 49
Zn 3 1.6 7 77 4 17
Zn 8 1.5 3 84 7 169
Zn 4 3.9 1 53 7 102
Ru 4 2.9 10 58 1 -25
Ru 10 0.7 11 52 4 154
Ru 9 1.9 3 80 8 -118
Ru 11 2.1 12 49 1 40
Ru 7 1.8 8 56 3 83
Ru 2 1.1 1 54 11 12
| null |
0IpZL8hyNuixmP3mdMexHGJAgif8
|
P1
Cd (1a) [Cd]1[Ge][Ge]1
Ge (1a) [Cd][Ge]#[Hf]
Ge (1a) [Ge]#[Hf]
Hf (1a) [Ge][Hf]#[Ge]
|
CdGe2Hf
|
data_HfCdGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09
_cell_length_b 5.09
_cell_length_c 5.48
_cell_angle_alpha 99.44
_cell_angle_beta 99.44
_cell_angle_gamma 35.51
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCdGe2
_chemical_formula_sum 'Hf1 Cd1 Ge2'
_cell_volume 81.38
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf3 1 0.38 0.0 0.7 1.0
Cd Cd0 1 0.0 0.0 0.0 1.0
Ge Ge1 1 0.69 0.0 0.78 1.0
Ge Ge2 1 0.07 0.0 0.61 1.0
|
data_HfCdGe2
_symmetry_space_group_name_H-M P1
_cell_length_a 3.11
_cell_length_b 5.09
_cell_length_c 5.48
_cell_angle_alpha 99.44
_cell_angle_beta 90.0
_cell_angle_gamma 107.75
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCdGe2
_chemical_formula_sum 'Hf1 Cd1 Ge2'
_cell_volume 81.38
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.0 0.62 0.3 1.0
Cd Cd1 1 0.0 0.0 0.0 1.0
Ge Ge2 1 0.0 0.31 0.22 1.0
Ge Ge3 1 0.0 0.93 0.39 1.0
|
Hf Cd Ge Ge 5.09 5.09 5.48 99 99 35
|
Hf Cd Ge Ge
|
5.1 5.1 5.5
99 99 35
Hf
0.38 0.00 0.70
Cd
0.00 0.00 0.00
Ge
0.69 0.00 0.78
Ge
0.07 0.00 0.61
|
monoclinic
|
Hf Cd Ge Ge 0 3 o o o 0 2 o o o 1 2 - o - 1 3 o o -
|
Hf
Cd 1 4.0
Ge 1 1.6 2 125
Ge 1 1.6 3 178 2 0
| null |
1U7JY3Frxgz-LaTMNNDdeK-SNi0o
|
R3m
Te (1a) [Ru]=[Te]
Ru (1a) [Ru]=[Te]
Bi (1a) [Te][Ru][Bi]([Ru][Te])[Ru][Te].[Te]
|
BiRuTe
|
data_BiTeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67
_cell_length_b 4.67
_cell_length_c 4.67
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiTeRu
_chemical_formula_sum 'Bi1 Te1 Ru1'
_cell_volume 72.08
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.65 0.65 0.65 1.0
Te Te2 1 0.95 0.95 0.95 1.0
Ru Ru1 1 0.0 0.0 0.0 1.0
|
data_BiTeRu
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.67
_cell_length_b 4.67
_cell_length_c 11.44
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural BiTeRu
_chemical_formula_sum 'Bi3 Te3 Ru3'
_cell_volume 216.25
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 3 0.0 0.0 0.35 1.0
Te Te1 3 0.0 0.0 0.05 1.0
Ru Ru2 3 0.0 0.0 0.0 1.0
|
Bi Te Ru 4.67 4.67 4.67 60 60 60
|
Bi Te Ru
|
4.7 4.7 4.7
59 59 59
Bi
0.65 0.65 0.65
Te
0.95 0.95 0.95
Ru
0.00 0.00 0.00
|
cubic
|
Bi Te Ru 0 2 o + + 0 2 + o + 0 2 + + o 0 1 - o o 0 1 o - o 0 1 o o - 1 2 + + +
|
Bi
Te 1 3.4
Ru 1 7.4 2 180
|
RuBiTe crystallizes in the trigonal R3m space group. Ru(1) is bonded in a single-bond geometry to three equivalent Bi(1) and one Te(1) atom. All Ru(1)-Bi(1) bond lengths are 2.70 Å. The Ru(1)-Te(1) bond length is 0.52 Å. Bi(1) is bonded to three equivalent Ru(1) and four equivalent Te(1) atoms to form a mixture of corner and edge-sharing BiTe4Ru3 hexagonal pyramids. There are three shorter (2.72 Å) and one longer (3.47 Å) Bi(1)-Te(1) bond length. Te(1) is bonded in a single-bond geometry to one Ru(1) and four equivalent Bi(1) atoms.
|
feDhU2k5EE-Yt8Osk9r4jJSqDdL8
|
R3m
Mo (1a) [Hf][Mo]123([Zr][Mg][Hf]1)[Zr][Mg][Hf]3[Mg][Zr]2.[Zr].[Hf]
Hf (1a) [Mg]1[Zr]2[Mo]3[Hf]4561[Mo]2[Zr]([Mg]4)[Mo]6[Zr]3[Mg]5.[Mg].[Mo]
Mg (1a) [Mg]=[Zr]
Zr (1a) [Mg]=[Zr]
|
HfMgMoZr
|
data_HfMgZrMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82
_cell_length_b 4.82
_cell_length_c 4.82
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMgZrMo
_chemical_formula_sum 'Hf1 Mg1 Zr1 Mo1'
_cell_volume 79.08
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.7 0.7 0.7 1.0
Mg Mg1 1 0.0 0.0 0.0 1.0
Zr Zr3 1 0.11 0.11 0.11 1.0
Mo Mo2 1 0.41 0.41 0.41 1.0
|
data_HfMgZrMo
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.82
_cell_length_b 4.82
_cell_length_c 11.8
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural HfMgZrMo
_chemical_formula_sum 'Hf3 Mg3 Zr3 Mo3'
_cell_volume 237.25
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 3 0.0 0.0 0.3 1.0
Mg Mg1 3 0.0 0.0 0.0 1.0
Zr Zr2 3 0.0 0.0 0.89 1.0
Mo Mo3 3 0.0 0.0 0.59 1.0
|
Hf Mg Zr Mo 4.82 4.82 4.82 60 60 60
|
Hf Mg Zr Mo
|
4.8 4.8 4.8
59 59 59
Hf
0.70 0.70 0.70
Mg
0.00 0.00 0.00
Zr
0.11 0.11 0.11
Mo
0.41 0.41 0.41
|
cubic
|
Hf Mg Zr Mo 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o + + 0 2 + o + 0 2 + + o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 o o o 1 3 o o - 1 3 o - o 1 3 - o o 2 3 o o - 2 3 o - o 2 3 - o o
|
Hf
Mg 1 8.3
Zr 2 1.3 1 0
Mo 1 3.4 3 0 2 -90
|
MgHfZrMo crystallizes in the trigonal R3m space group. Mg(1) is bonded in a single-bond geometry to four equivalent Hf(1), one Zr(1), and three equivalent Mo(1) atoms. There are three shorter (2.82 Å) and one longer (3.50 Å) Mg(1)-Hf(1) bond length. The Mg(1)-Zr(1) bond length is 1.30 Å. All Mg(1)-Mo(1) bond lengths are 2.91 Å. Hf(1) is bonded in a 11-coordinate geometry to four equivalent Mg(1), three equivalent Zr(1), and four equivalent Mo(1) atoms. All Hf(1)-Zr(1) bond lengths are 2.91 Å. There are three shorter (2.82 Å) and one longer (3.50 Å) Hf(1)-Mo(1) bond length. Zr(1) is bonded in a distorted single-bond geometry to one Mg(1), three equivalent Hf(1), and four equivalent Mo(1) atoms. There are three shorter (2.82 Å) and one longer (3.50 Å) Zr(1)-Mo(1) bond length. Mo(1) is bonded in a 11-coordinate geometry to three equivalent Mg(1), four equivalent Hf(1), and four equivalent Zr(1) atoms.
|
8XHfHRhG-loHmhkCK6SKHTowtbRT
|
R3m
Na (1a) [Na][Lu]
Lu (1a) [Na][Lu]
Ir (1a) [Na][Lu]([Na])[Na].[Na][Lu][Na].[Na][Lu][Na].[Na].[Ir]
Na (1a) [Na][Lu][Na].[Na][Lu].[Na][Lu].[Lu].[Ir].[Ir].[Ir].[Ir]
|
IrLuNa2
|
data_Na2LuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85
_cell_length_b 4.85
_cell_length_c 4.85
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2LuIr
_chemical_formula_sum 'Na2 Lu1 Ir1'
_cell_volume 80.64
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na2 1 0.71 0.71 0.71 1.0
Na Na3 1 0.14 0.14 0.14 1.0
Lu Lu1 1 0.0 0.0 0.0 1.0
Ir Ir0 1 0.43 0.43 0.43 1.0
|
data_Na2LuIr
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.85
_cell_length_b 4.85
_cell_length_c 11.88
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural Na2LuIr
_chemical_formula_sum 'Na6 Lu3 Ir3'
_cell_volume 241.93
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 3 0.0 0.0 0.29 1.0
Na Na1 3 0.0 0.0 0.86 1.0
Lu Lu2 3 0.0 0.0 0.0 1.0
Ir Ir3 3 0.0 0.0 0.57 1.0
|
Na Na Lu Ir 4.85 4.85 4.85 60 60 60
|
Na Na Lu Ir
|
4.8 4.8 4.8
59 59 59
Na
0.71 0.71 0.71
Na
0.14 0.14 0.14
Lu
0.00 0.00 0.00
Ir
0.43 0.43 0.43
|
cubic
|
Na Na Lu Ir 0 3 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o + + 0 2 + o + 0 2 + + o 0 2 + + + 0 1 o + + 0 1 + o + 0 1 + + o 1 2 o o o 1 3 o o o 1 3 o o - 1 3 o - o 1 3 - o o 2 3 o o - 2 3 o - o 2 3 - o o
|
Na
Na 1 6.8
Lu 2 1.7 1 180
Ir 1 3.3 2 0 3 90
|
Na2LuIr is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to four equivalent Lu(1) and four equivalent Ir(1) atoms. There are three shorter (2.86 Å) and one longer (3.39 Å) Na(1)-Lu(1) bond length. There are three shorter (2.86 Å) and one longer (3.39 Å) Na(1)-Ir(1) bond length. In the second Na site, Na(2) is bonded in a distorted single-bond geometry to one Lu(1) and four equivalent Ir(1) atoms. The Na(2)-Lu(1) bond length is 1.71 Å. There are three shorter (2.86 Å) and one longer (3.39 Å) Na(2)-Ir(1) bond length. Lu(1) is bonded in a single-bond geometry to one Na(2), four equivalent Na(1), and three equivalent Ir(1) atoms. All Lu(1)-Ir(1) bond lengths are 3.02 Å. Ir(1) is bonded in a 11-coordinate geometry to four equivalent Na(1), four equivalent Na(2), and three equivalent Lu(1) atoms.
|
8wGTw87u0eKEcvOOaoW3Yj9o3xo-
|
P1
Be (1a) [Be].[Be]
Be (1a) [Be].[Be]
Ta (1a) [Be][Ta]=[Be].[Be]
Sb (1a) [Sb][Ta][Be][Ta]
|
Be2SbTa
|
data_TaBe2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04
_cell_length_b 3.77
_cell_length_c 5.3
_cell_angle_alpha 90.0
_cell_angle_beta 92.29
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaBe2Sb
_chemical_formula_sum 'Ta1 Be2 Sb1'
_cell_volume 60.72
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta3 1 0.41 0.0 0.65 1.0
Be Be0 1 0.89 0.89 0.67 1.0
Be Be1 1 0.93 0.89 0.63 1.0
Sb Sb2 1 0.0 0.0 0.0 1.0
|
data_TaBe2Sb
_symmetry_space_group_name_H-M P1
_cell_length_a 3.04
_cell_length_b 3.77
_cell_length_c 5.3
_cell_angle_alpha 90.0
_cell_angle_beta 92.29
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaBe2Sb
_chemical_formula_sum 'Ta1 Be2 Sb1'
_cell_volume 60.72
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.41 0.0 0.65 1.0
Be Be1 1 0.89 0.89 0.67 1.0
Be Be2 1 0.93 0.89 0.63 1.0
Sb Sb3 1 0.0 0.0 0.0 1.0
|
Ta Be Be Sb 3.04 3.77 5.3 90 92 90
|
Ta Be Be Sb
|
3.0 3.8 5.3
90 92 90
Ta
0.41 0.00 0.65
Be
0.89 0.89 0.67
Be
0.93 0.89 0.63
Sb
0.00 0.00 0.00
|
monoclinic
|
Ta Be Be Sb 0 2 - - o 0 2 o - o 0 1 - - o 0 1 o - o 1 2 o o o 1 3 + + + 2 3 + + +
|
Ta
Be 1 3.7
Be 2 0.2 1 101
Sb 1 3.6 3 96 2 135
| null |
02G0GuFhV2k0iMmCRAX_XTmgNukp
|
Cm
P (1a) P#[Tl]
Tl (1a) [P][Tl][Tl]
Y (1a) [Y]#[Tl]
Tl (1a) [Y][Tl][Tl]
|
PTl2Y
|
data_YTl2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89
_cell_length_b 3.89
_cell_length_c 7.48
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTl2P
_chemical_formula_sum 'Y1 Tl2 P1'
_cell_volume 112.91
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y3 1 0.94 0.94 0.33 1.0
Tl Tl1 1 0.94 0.94 0.13 1.0
Tl Tl2 1 0.0 0.0 0.97 1.0
P P0 1 0.0 0.0 0.78 1.0
|
data_YTl2P
_symmetry_space_group_name_H-M Cm
_cell_length_a 5.5
_cell_length_b 5.5
_cell_length_c 7.48
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural YTl2P
_chemical_formula_sum 'Y2 Tl4 P2'
_cell_volume 225.83
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 2 0.44 0.5 0.33 1.0
Tl Tl1 2 0.0 0.0 0.97 1.0
Tl Tl2 2 0.44 0.5 0.13 1.0
P P3 2 0.0 0.0 0.78 1.0
|
Y Tl Tl P 3.89 3.89 7.48 90 90 90
|
Y Tl Tl P
|
3.9 3.9 7.5
90 90 90
Y
0.94 0.94 0.33
Tl
0.94 0.94 0.13
Tl
0.00 0.00 0.97
P
0.00 0.00 0.78
|
tetragonal
|
Y Tl Tl P 0 1 o o o 1 2 + + - 2 3 o o o
|
Y
Tl 1 1.5
Tl 1 7.0 2 133
P 3 1.4 1 47 2 0
| null |
5UDWvSMdeX_4opkTqaFkcpbXSW4A
|
Cm
Br (1a) Br[Ru]
Ir (1a) [Ru].[Ir]
Ru (1a) [Ru].[Ir]
|
BrIrRu
|
data_IrRuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53
_cell_length_b 7.24
_cell_length_c 2.88
_cell_angle_alpha 84.56
_cell_angle_beta 73.05
_cell_angle_gamma 22.39
_symmetry_Int_Tables_number 1
_chemical_formula_structural IrRuBr
_chemical_formula_sum 'Ir1 Ru1 Br1'
_cell_volume 50.24
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir1 1 0.41 0.52 0.57 1.0
Ru Ru2 1 0.41 0.52 0.51 1.0
Br Br0 1 0.41 0.52 0.12 1.0
|
data_IrRuBr
_symmetry_space_group_name_H-M Cm
_cell_length_a 2.81
_cell_length_b 14.2
_cell_length_c 2.88
_cell_angle_alpha 90.0
_cell_angle_beta 119.19
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural IrRuBr
_chemical_formula_sum 'Ir2 Ru2 Br2'
_cell_volume 100.47
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 2 0.02 0.5 0.02 1.0
Ru Ru1 2 0.02 0.5 0.08 1.0
Br Br2 2 0.02 0.5 0.47 1.0
|
Ir Ru Br 7.53 7.24 2.88 84 73 22
|
Ir Ru Br
|
7.5 7.2 2.9
84 73 22
Ir
0.41 0.52 0.57
Ru
0.41 0.52 0.51
Br
0.41 0.52 0.12
|
orthorhombic
|
Ir Ru Br 0 1 o o o 0 2 o o o 1 2 o o o
|
Ir
Ru 1 0.2
Br 2 1.1 1 180
| null |
x4ZlCJUmgy2R8Zwd_S1y9KBrTSXW
|
R3m
Cd (1a) [K][Cd]
K (1a) [K][Cd].[Ru]
Na (1a) [Na][Ru]
Ru (1a) [Na][Ru][K]
|
CdKNaRu
|
data_KNaCdRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35
_cell_length_b 5.35
_cell_length_c 5.35
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaCdRu
_chemical_formula_sum 'K1 Na1 Cd1 Ru1'
_cell_volume 108.36
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K1 1 0.78 0.78 0.78 1.0
Na Na2 1 0.0 0.0 0.0 1.0
Cd Cd0 1 0.68 0.68 0.68 1.0
Ru Ru3 1 0.89 0.89 0.89 1.0
|
data_KNaCdRu
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.35
_cell_length_b 5.35
_cell_length_c 13.11
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural KNaCdRu
_chemical_formula_sum 'K3 Na3 Cd3 Ru3'
_cell_volume 325.07
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 3 0.0 0.0 0.22 1.0
Na Na1 3 0.0 0.0 0.0 1.0
Cd Cd2 3 0.0 0.0 0.32 1.0
Ru Ru3 3 0.0 0.0 0.11 1.0
|
K Na Cd Ru 5.35 5.35 5.35 60 60 60
|
K Na Cd Ru
|
5.4 5.4 5.4
59 59 59
K
0.78 0.78 0.78
Na
0.00 0.00 0.00
Cd
0.68 0.68 0.68
Ru
0.89 0.89 0.89
|
cubic
|
K Na Cd Ru 0 2 o o o 0 3 o o o 1 3 - - -
|
K
Na 1 10.2
Cd 1 1.3 2 0
Ru 1 1.4 3 180 2 -90
| null |
F1cdMYozqJqpG6s7tuXEnaIjaNiS
|
P1
Sn (1a) [Pt][Sn]=[Pt]
Pt (1a) [Sn][Pt](=[Pt])[W]
Pt (1a) [Sn][Pt](=[Pt])[W]
W (1a) [Sn][Pt]([W][Pt]([Pt])[W])[W]
|
Pt2SnW
|
data_SnPt2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.9
_cell_length_b 4.9
_cell_length_c 5.0
_cell_angle_alpha 97.77
_cell_angle_beta 97.77
_cell_angle_gamma 35.15
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnPt2W
_chemical_formula_sum 'Sn1 Pt2 W1'
_cell_volume 68.39
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn2 1 0.0 0.0 0.0 1.0
Pt Pt0 1 0.87 0.0 0.32 1.0
Pt Pt1 1 0.76 0.0 0.63 1.0
W W3 1 0.31 0.0 0.48 1.0
|
data_SnPt2W
_symmetry_space_group_name_H-M P1
_cell_length_a 2.96
_cell_length_b 4.9
_cell_length_c 5.0
_cell_angle_alpha 97.77
_cell_angle_beta 90.0
_cell_angle_gamma 107.57
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnPt2W
_chemical_formula_sum 'Sn1 Pt2 W1'
_cell_volume 68.39
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.0 0.0 0.0 1.0
Pt Pt1 1 0.0 0.13 0.68 1.0
Pt Pt2 1 0.0 0.24 0.37 1.0
W W3 1 0.0 0.69 0.52 1.0
|
Sn Pt Pt W 4.9 4.9 5.0 97 97 35
|
Sn Pt Pt W
|
4.9 4.9 5.0
97 97 35
Sn
0.00 0.00 0.00
Pt
0.87 0.00 0.32
Pt
0.76 0.00 0.63
W
0.31 0.00 0.48
|
monoclinic
|
Sn Pt Pt W 0 2 - o - 0 1 - o o 1 2 o o o 1 3 + o o 2 3 o o o
|
Sn
Pt 1 4.3
Pt 2 1.7 1 85
W 3 2.2 1 24 2 180
| null |
NDlHPQq4CARaUFhQmUd6ykSxLlEk
|
P1
Mo (1a) [B][Mo]#[V]
B (1a) [Mo]B=[Mo]
V (1a) [Mo][V]#[Mo]
Mo (1a) [V][Mo]=[B]
|
BMo2V
|
data_VBMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.72
_cell_length_b 3.98
_cell_length_c 5.02
_cell_angle_alpha 90.0
_cell_angle_beta 100.72
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural VBMo2
_chemical_formula_sum 'V1 B1 Mo2'
_cell_volume 53.33
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V3 1 0.89 0.0 0.46 1.0
B B0 1 0.0 0.0 0.0 1.0
Mo Mo1 1 0.84 0.99 0.2 1.0
Mo Mo2 1 0.94 0.99 0.73 1.0
|
data_VBMo2
_symmetry_space_group_name_H-M Pm
_cell_length_a 2.72
_cell_length_b 3.98
_cell_length_c 5.02
_cell_angle_alpha 90.0
_cell_angle_beta 100.72
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 6
_chemical_formula_structural VBMo2
_chemical_formula_sum 'V1 B1 Mo2'
_cell_volume 53.33
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.89 0.0 0.46 1.0
B B1 1 0.0 0.0 0.0 1.0
Mo Mo2 1 0.84 0.0 0.2 1.0
Mo Mo3 1 0.94 0.0 0.73 1.0
|
V B Mo Mo 2.72 3.98 5.02 90 100 90
|
V B Mo Mo
|
2.7 4.0 5.0
90 100 90
V
0.89 0.00 0.46
B
0.00 0.00 0.00
Mo
0.84 0.99 0.20
Mo
0.94 0.99 0.73
|
monoclinic
|
V B Mo Mo 0 2 o - o 0 3 o - o 1 3 - - - 1 2 - - o
|
V
B 1 3.0
Mo 1 4.1 2 78
Mo 3 2.6 1 72 2 132
| null |
2ft11nFfOJQ-9WZRDrdGnx8eDAtv
|
R3m
W (1a) [W]1[Y@]23[W]4[Y@]56[Zr]3[W]371([Zr]2[Y@]4([W]3)[Zr]67)[W]5.[Zr]
Y (1a) [Y]#[W]
W (1a) [Y]#[W]
Zr (1a) [Y]1[W@]23[Y]4[W@]56[W]3[Zr]371([W]2[W@]4([Y]3)[W]67)[Y]5.[W]
|
W2YZr
|
data_YZrW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81
_cell_length_b 4.81
_cell_length_c 4.81
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZrW2
_chemical_formula_sum 'Y1 Zr1 W2'
_cell_volume 78.67
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y2 1 0.0 0.0 0.0 1.0
Zr Zr3 1 0.7 0.7 0.7 1.0
W W0 1 0.4 0.4 0.4 1.0
W W1 1 0.1 0.1 0.1 1.0
|
data_YZrW2
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.81
_cell_length_b 4.81
_cell_length_c 11.78
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural YZrW2
_chemical_formula_sum 'Y3 Zr3 W6'
_cell_volume 236.0
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 3 0.0 0.0 0.0 1.0
Zr Zr1 3 0.0 0.0 0.3 1.0
W W2 3 0.0 0.0 0.6 1.0
W W3 3 0.0 0.0 0.9 1.0
|
Y Zr W W 4.81 4.81 4.81 60 60 60
|
Y Zr W W
|
4.8 4.8 4.8
59 59 59
Y
0.00 0.00 0.00
Zr
0.70 0.70 0.70
W
0.40 0.40 0.40
W
0.10 0.10 0.10
|
cubic
|
Y Zr W W 0 3 o o o 0 1 o - - 0 1 - o - 0 1 - - o 0 2 o o - 0 2 o - o 0 2 - o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 o + + 1 3 + o + 1 3 + + o 2 3 o o + 2 3 o + o 2 3 + o o
|
Y
Zr 1 8.2
W 2 3.5 1 0
W 1 1.2 3 0 2 0
|
YZrW2 crystallizes in the trigonal R3m space group. Y(1) is bonded in a single-bond geometry to four equivalent Zr(1), one W(2), and three equivalent W(1) atoms. There are three shorter (2.81 Å) and one longer (3.53 Å) Y(1)-Zr(1) bond length. The Y(1)-W(2) bond length is 1.19 Å. All Y(1)-W(1) bond lengths are 2.89 Å. Zr(1) is bonded in a 11-coordinate geometry to four equivalent Y(1), three equivalent W(2), and four equivalent W(1) atoms. All Zr(1)-W(2) bond lengths are 2.89 Å. There are three shorter (2.81 Å) and one longer (3.53 Å) Zr(1)-W(1) bond length. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 7-coordinate geometry to three equivalent Y(1) and four equivalent Zr(1) atoms. In the second W site, W(2) is bonded in a single-bond geometry to one Y(1) and three equivalent Zr(1) atoms.
|
t2Fem8hZ5_m5jNxNSMbO_LNKqMLu
|
P1
In (1a) [Ga][In][In]
In (1a) [Ni][Ga][In]
Ga (1a) [Ni][In][Ga]
Ni (1a) [Ni][In][Ga]
|
GaIn2Ni
|
data_In2GaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26
_cell_length_b 5.26
_cell_length_c 5.26
_cell_angle_alpha 133.28
_cell_angle_beta 133.28
_cell_angle_gamma 68.22
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2GaNi
_chemical_formula_sum 'In2 Ga1 Ni1'
_cell_volume 75.78
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In1 1 0.0 0.0 0.35 1.0
In In2 1 0.0 0.09 0.18 1.0
Ga Ga0 1 0.09 0.0 0.18 1.0
Ni Ni3 1 0.0 0.0 0.0 1.0
|
data_In2GaNi
_symmetry_space_group_name_H-M P1
_cell_length_a 4.17
_cell_length_b 4.17
_cell_length_c 5.26
_cell_angle_alpha 113.36
_cell_angle_beta 113.36
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2GaNi
_chemical_formula_sum 'In2 Ga1 Ni1'
_cell_volume 75.78
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.65 0.0 0.65 1.0
In In1 1 0.91 0.09 0.91 1.0
Ga Ga2 1 0.82 0.0 0.91 1.0
Ni Ni3 1 0.0 0.0 0.0 1.0
|
In In Ga Ni 5.26 5.26 5.26 133 133 68
|
In In Ga Ni
|
5.3 5.3 5.3
133 133 68
In
0.00 0.00 0.35
In
0.00 0.09 0.18
Ga
0.09 0.00 0.18
Ni
0.00 0.00 0.00
|
tetragonal
|
In In Ga Ni 0 1 o o o 0 2 o o o 1 2 o o o 1 3 o o o 2 3 o o o
|
In
In 1 1.3
Ga 2 0.5 1 78
Ni 2 0.7 3 68 1 -150
| null |
KFTQtnbanXWEx9SJGBZjHHH0JKsV
|
P1
Fe (1a) [Fe].[Rh]
Rh (1a) [Fe].[Rh]
Li (1a) [Li][Fe]
Rh (1a) [Rh]#[Rh]
|
FeLiRh2
|
data_LiFeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01
_cell_length_b 4.9
_cell_length_c 4.9
_cell_angle_alpha 31.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeRh2
_chemical_formula_sum 'Li1 Fe1 Rh2'
_cell_volume 49.65
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li1 1 0.0 0.0 0.0 1.0
Fe Fe0 1 0.01 0.0 0.68 1.0
Rh Rh2 1 0.01 0.0 0.62 1.0
Rh Rh3 1 0.0 0.0 0.46 1.0
|
data_LiFeRh2
_symmetry_space_group_name_H-M Pm
_cell_length_a 2.62
_cell_length_b 4.01
_cell_length_c 4.9
_cell_angle_alpha 90.0
_cell_angle_beta 105.5
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 6
_chemical_formula_structural LiFeRh2
_chemical_formula_sum 'Li1 Fe1 Rh2'
_cell_volume 49.65
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 1.0 0.0 1.0 1.0
Fe Fe1 1 0.32 0.0 0.32 1.0
Rh Rh2 1 0.38 0.0 0.38 1.0
Rh Rh3 1 0.54 0.0 0.54 1.0
|
Li Fe Rh Rh 4.01 4.9 4.9 31 90 90
|
Li Fe Rh Rh
|
4.0 4.9 4.9
31 90 90
Li
0.00 0.00 0.00
Fe
0.01 0.00 0.68
Rh
0.01 0.00 0.62
Rh
0.00 0.00 0.46
|
orthorhombic
|
Li Fe Rh Rh 0 2 o o - 0 1 o o - 1 2 o o o 2 3 o o o
|
Li
Fe 1 3.3
Rh 2 0.3 1 1
Rh 3 0.8 2 177 1 0
| null |
4BUKTbxwd93PfnaSvArGIfv17ZAr
|
P1
Au (1a) [Au]#[Au]
Au (1a) [Au]#[Au]
Mn (1a) [V]#[Mn]
V (1a) [V]#[Mn]
|
Au2MnV
|
data_MnVAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05
_cell_length_b 3.84
_cell_length_c 5.56
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnVAu2
_chemical_formula_sum 'Mn1 V1 Au2'
_cell_volume 65.2
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn2 1 0.0 0.0 0.78 1.0
V V3 1 0.0 0.0 0.0 1.0
Au Au0 1 0.53 0.92 0.39 1.0
Au Au1 1 0.53 0.92 0.17 1.0
|
data_MnVAu2
_symmetry_space_group_name_H-M P1
_cell_length_a 3.05
_cell_length_b 3.84
_cell_length_c 5.56
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnVAu2
_chemical_formula_sum 'Mn1 V1 Au2'
_cell_volume 65.2
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.0 0.0 0.78 1.0
V V1 1 0.0 0.0 0.0 1.0
Au Au2 1 0.53 0.92 0.17 1.0
Au Au3 1 0.53 0.92 0.39 1.0
|
Mn V Au Au 3.05 3.84 5.56 90 90 90
|
Mn V Au Au
|
3.1 3.8 5.6
90 90 90
Mn
0.00 0.00 0.78
V
0.00 0.00 0.00
Au
0.53 0.92 0.39
Au
0.53 0.92 0.17
|
orthorhombic
|
Mn V Au Au 0 1 o o + 2 3 o o o
|
Mn
V 1 4.3
Au 1 4.4 2 61
Au 3 1.2 2 61 1 180
| null |
qQOgnBhyo310ETaNV1uT8myVVTn0
|
R3m
Ti (1a) [Ti]#[Pb]
Pb (1a) [Ti]#[Pb]
Ta (1a) [Ti][Pb][Ta]([Pb][Ti])[Pb][Ti].[Ti]
|
PbTaTi
|
data_TaTiPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61
_cell_length_b 4.61
_cell_length_c 4.61
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTiPb
_chemical_formula_sum 'Ta1 Ti1 Pb1'
_cell_volume 69.26
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta1 1 0.26 0.26 0.26 1.0
Ti Ti2 1 0.0 0.0 0.0 1.0
Pb Pb0 1 0.89 0.89 0.89 1.0
|
data_TaTiPb
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.61
_cell_length_b 4.61
_cell_length_c 11.29
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural TaTiPb
_chemical_formula_sum 'Ta3 Ti3 Pb3'
_cell_volume 207.79
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 3 0.0 0.0 0.74 1.0
Ti Ti1 3 0.0 0.0 0.0 1.0
Pb Pb2 3 0.0 0.0 0.11 1.0
|
Ta Ti Pb 4.61 4.61 4.61 60 60 60
|
Ta Ti Pb
|
4.6 4.6 4.6
59 59 59
Ta
0.26 0.26 0.26
Ti
0.00 0.00 0.00
Pb
0.89 0.89 0.89
|
cubic
|
Ta Ti Pb 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - - o 0 2 - o - 0 2 o - - 1 2 - - -
|
Ta
Ti 1 2.9
Pb 1 7.1 2 180
|
TiTaPb crystallizes in the trigonal R3m space group. Ti(1) is bonded in a single-bond geometry to four equivalent Ta(1) and one Pb(1) atom. There are three shorter (2.79 Å) and one longer (2.93 Å) Ti(1)-Ta(1) bond length. The Ti(1)-Pb(1) bond length is 1.25 Å. Ta(1) is bonded in a 7-coordinate geometry to four equivalent Ti(1) and three equivalent Pb(1) atoms. All Ta(1)-Pb(1) bond lengths are 2.69 Å. Pb(1) is bonded in a single-bond geometry to one Ti(1) and three equivalent Ta(1) atoms.
|
mmPjlRXmd4V7dti-5JN8ODxjyWNt
|
Cm
Fe (1a) O1[Fe][Bi]1
Bi (1a) O1[Fe][Bi]1
O (1a) O1[Fe][Bi]1
O (2b) O=O
|
BiFeO3
|
data_FeBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77
_cell_length_b 3.77
_cell_length_c 4.83
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeBiO3
_chemical_formula_sum 'Fe1 Bi1 O3'
_cell_volume 68.5
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.0 0.0 0.29 1.0
Bi Bi1 1 0.88 0.88 0.23 1.0
O O2 1 0.88 0.0 0.59 1.0
O O3 1 0.0 0.88 0.59 1.0
O O4 1 0.0 0.0 0.15 1.0
|
data_FeBiO3
_symmetry_space_group_name_H-M Cm
_cell_length_a 5.33
_cell_length_b 5.33
_cell_length_c 4.83
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural FeBiO3
_chemical_formula_sum 'Fe2 Bi2 O6'
_cell_volume 137.0
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 2 0.0 0.0 0.29 1.0
Bi Bi1 2 0.38 0.5 0.23 1.0
O O2 4 0.44 0.44 0.59 1.0
O O3 2 0.0 0.0 0.15 1.0
|
Fe Bi O O O 3.77 3.77 4.83 90 90 90
|
Fe Bi O O O
|
3.8 3.8 4.8
90 90 90
Fe
0.00 0.00 0.29
Bi
0.88 0.88 0.23
O
0.88 0.00 0.59
O
0.00 0.88 0.59
O
0.00 0.00 0.15
|
tetragonal
|
Fe Bi O O O 0 1 - - o 0 4 o o o 1 4 + + o 2 3 + - o
|
Fe
Bi 1 4.7
O 1 3.6 2 52
O 1 3.6 2 52 3 112
O 1 0.7 3 114 4 112
| null |
10TA7wnyzy0VCSEtMad4t5qvNRjB
|
P1
Mo (1a) [Mo][Mo][In]
Ti (1a) [Ti]#[In]
In (1a) [Ti]#[In]
Mo (1a) [Ti][Mo][Mo]
|
InMo2Ti
|
data_TiInMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17
_cell_length_b 5.17
_cell_length_c 2.83
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 113.99
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiInMo2
_chemical_formula_sum 'Ti1 In1 Mo2'
_cell_volume 69.12
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti3 1 0.0 0.0 0.0 1.0
In In0 1 0.82 0.0 0.0 1.0
Mo Mo1 1 0.41 0.83 0.41 1.0
Mo Mo2 1 0.41 0.17 0.41 1.0
|
data_TiInMo2
_symmetry_space_group_name_H-M P1
_cell_length_a 2.83
_cell_length_b 5.17
_cell_length_c 5.17
_cell_angle_alpha 113.99
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiInMo2
_chemical_formula_sum 'Ti1 In1 Mo2'
_cell_volume 69.12
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.0 0.0 0.0 1.0
In In1 1 0.0 0.82 0.0 1.0
Mo Mo2 1 0.41 0.41 0.17 1.0
Mo Mo3 1 0.41 0.41 0.83 1.0
|
Ti In Mo Mo 5.17 5.17 2.83 90 90 113
|
Ti In Mo Mo
|
5.2 5.2 2.8
90 90 113
Ti
0.00 0.00 0.00
In
0.82 0.00 0.00
Mo
0.41 0.83 0.41
Mo
0.41 0.17 0.41
|
orthorhombic
|
Ti In Mo Mo 0 1 - o o 2 3 o + o
|
Ti
In 1 4.2
Mo 1 4.1 2 85
Mo 1 2.3 2 39 3 -39
| null |
WfG3jZ0BUudqb7I076qp5VOtop6F
|
R3m
Zn (1a) [Zn]#[Ga]
Ga (1a) [Zn]#[Ga]
Sn (1a) [Zn][Ga][Sn]([Ga][Zn])[Ga][Zn].[Zn]
|
GaSnZn
|
data_ZnGaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.6
_cell_length_b 4.6
_cell_length_c 4.6
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnGaSn
_chemical_formula_sum 'Zn1 Ga1 Sn1'
_cell_volume 69.05
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn2 1 0.0 0.0 0.0 1.0
Ga Ga0 1 0.88 0.88 0.88 1.0
Sn Sn1 1 0.26 0.26 0.26 1.0
|
data_ZnGaSn
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.6
_cell_length_b 4.6
_cell_length_c 11.28
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural ZnGaSn
_chemical_formula_sum 'Zn3 Ga3 Sn3'
_cell_volume 207.14
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 3 0.0 0.0 0.0 1.0
Ga Ga1 3 0.0 0.0 0.12 1.0
Sn Sn2 3 0.0 0.0 0.74 1.0
|
Zn Ga Sn 4.6 4.6 4.6 60 60 60
|
Zn Ga Sn
|
4.6 4.6 4.6
59 59 59
Zn
0.00 0.00 0.00
Ga
0.88 0.88 0.88
Sn
0.26 0.26 0.26
|
cubic
|
Zn Ga Sn 0 1 - - - 0 2 o o o 0 2 o o - 0 2 o - o 0 2 - o o 1 2 + + o 1 2 + o + 1 2 o + +
|
Zn
Ga 1 9.9
Sn 1 2.9 2 0
|
SnZnGa crystallizes in the trigonal R3m space group. Zn(1) is bonded in a single-bond geometry to one Ga(1) and four equivalent Sn(1) atoms. The Zn(1)-Ga(1) bond length is 1.31 Å. There are three shorter (2.80 Å) and one longer (2.89 Å) Zn(1)-Sn(1) bond length. Ga(1) is bonded in a single-bond geometry to one Zn(1) and three equivalent Sn(1) atoms. All Ga(1)-Sn(1) bond lengths are 2.69 Å. Sn(1) is bonded to four equivalent Zn(1) and three equivalent Ga(1) atoms to form a mixture of distorted edge and corner-sharing SnZn4Ga3 hexagonal pyramids.
|
h5ym_O7Mf7AgUwNViB2xm3qZ8OFa
|
R3m
Cr (1a) [Cr]#[Co]
Co (1a) [Cr]#[Co]
Mn (1a) [Mn]#[Ni]
Ni (1a) [Mn]#[Ni]
|
CoCrMnNi
|
data_MnCrCoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03
_cell_length_b 4.03
_cell_length_c 4.03
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCrCoNi
_chemical_formula_sum 'Mn1 Cr1 Co1 Ni1'
_cell_volume 46.27
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn2 1 0.27 0.27 0.27 1.0
Cr Cr1 1 0.0 0.0 0.0 1.0
Co Co0 1 0.85 0.85 0.85 1.0
Ni Ni3 1 0.42 0.42 0.42 1.0
|
data_MnCrCoNi
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.03
_cell_length_b 4.03
_cell_length_c 9.87
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural MnCrCoNi
_chemical_formula_sum 'Mn3 Cr3 Co3 Ni3'
_cell_volume 138.81
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 3 0.0 0.0 0.73 1.0
Cr Cr1 3 0.0 0.0 0.0 1.0
Co Co2 3 0.0 0.0 0.15 1.0
Ni Ni3 3 0.0 0.0 0.58 1.0
|
Mn Cr Co Ni 4.03 4.03 4.03 60 60 60
|
Mn Cr Co Ni
|
4.0 4.0 4.0
59 59 59
Mn
0.27 0.27 0.27
Cr
0.00 0.00 0.00
Co
0.85 0.85 0.85
Ni
0.42 0.42 0.42
|
cubic
|
Mn Cr Co Ni 0 3 o o o 1 2 - - -
|
Mn
Cr 1 2.7
Co 1 5.7 2 180
Ni 1 1.5 2 180 3 90
| null |
pSoPphoeLGSj_75pMI4LDC4MBn2a
|
P1
Br (1a) BrBr
Br (1a) BrBr
Bi (1a) Br[Bi][Sb]
Sb (1a) Br[Sb][Bi]
|
BiBr2Sb
|
data_BiSbBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91
_cell_length_b 5.91
_cell_length_c 3.39
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 109.91
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiSbBr2
_chemical_formula_sum 'Bi1 Sb1 Br2'
_cell_volume 111.29
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.39 0.0 0.0 1.0
Sb Sb3 1 0.0 0.0 0.0 1.0
Br Br1 1 0.7 0.58 0.7 1.0
Br Br2 1 0.7 0.42 0.7 1.0
|
data_BiSbBr2
_symmetry_space_group_name_H-M P1
_cell_length_a 3.39
_cell_length_b 5.91
_cell_length_c 5.91
_cell_angle_alpha 109.91
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiSbBr2
_chemical_formula_sum 'Bi1 Sb1 Br2'
_cell_volume 111.29
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.0 0.39 0.0 1.0
Sb Sb1 1 0.0 0.0 0.0 1.0
Br Br2 1 0.7 0.7 0.42 1.0
Br Br3 1 0.7 0.7 0.58 1.0
|
Bi Sb Br Br 5.91 5.91 3.39 90 90 109
|
Bi Sb Br Br
|
5.9 5.9 3.4
90 90 109
Bi
0.39 0.00 0.00
Sb
0.00 0.00 0.00
Br
0.70 0.58 0.70
Br
0.70 0.42 0.70
|
orthorhombic
|
Bi Sb Br Br 0 1 o o o 0 3 o o - 1 2 - - - 2 3 o o o
|
Bi
Sb 1 2.3
Br 1 4.1 2 99
Br 3 0.9 1 46 2 130
| null |
7qH_cHZkHyTONPqFl2SD51U0Gzg0
|
R3m
Mo (1a) [Mo]#[Rh]
Rh (1a) [Mo]#[Rh]
Ni (1a) [Mo]1[Rh]2[Mo][Rh@@]34[Mo][Rh@]51[Mo][Rh@@]([Mo]2)([Ni]35)[Mo]4
|
MoNiRh
|
data_NiMoRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03
_cell_length_b 4.03
_cell_length_c 4.03
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiMoRh
_chemical_formula_sum 'Ni1 Mo1 Rh1'
_cell_volume 46.23
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni1 1 0.0 0.0 0.0 1.0
Mo Mo0 1 0.42 0.42 0.42 1.0
Rh Rh2 1 0.27 0.27 0.27 1.0
|
data_NiMoRh
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.03
_cell_length_b 4.03
_cell_length_c 9.87
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural NiMoRh
_chemical_formula_sum 'Ni3 Mo3 Rh3'
_cell_volume 138.7
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 3 0.0 0.0 0.0 1.0
Mo Mo1 3 0.0 0.0 0.58 1.0
Rh Rh2 3 0.0 0.0 0.73 1.0
|
Ni Mo Rh 4.03 4.03 4.03 60 60 60
|
Ni Mo Rh
|
4.0 4.0 4.0
59 59 59
Ni
0.00 0.00 0.00
Mo
0.42 0.42 0.42
Rh
0.27 0.27 0.27
|
cubic
|
Ni Mo Rh 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 0 1 - o o 0 1 o - o 0 1 o o - 1 2 o o o
|
Ni
Mo 1 4.1
Rh 2 1.5 1 0
|
MoRhNi is half-Heusler structured and crystallizes in the trigonal R3m space group. Mo(1) is bonded in a single-bond geometry to one Rh(1) and three equivalent Ni(1) atoms. The Mo(1)-Rh(1) bond length is 1.49 Å. All Mo(1)-Ni(1) bond lengths are 2.49 Å. Rh(1) is bonded in a distorted single-bond geometry to one Mo(1) and four equivalent Ni(1) atoms. There are three shorter (2.40 Å) and one longer (2.69 Å) Rh(1)-Ni(1) bond length. Ni(1) is bonded in a 7-coordinate geometry to three equivalent Mo(1) and four equivalent Rh(1) atoms.
|
uReUhU9AoY8iWaBRiKBOuzsu9059
|
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