data_[Ti3Cr1As2C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cr  1.6600  1.4000  0.9400
  As  2.1800  1.1500  0.6600
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.1627]
_cell_length_b [3.1627]
_cell_length_c [11.7447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ti3Cr(AsC)2]
_chemical_formula_sum '[Ti3 Cr1 As2 C2]'
_cell_volume [101.7419]
_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  0.0000  0.0000  0.5996  1
  Ti  Ti1  1  0.3333  0.6667  0.0864  1
  Ti  Ti2  1  0.3333  0.6667  0.4045  1
  Cr  Cr3  1  0.0000  0.0000  0.9089  1
  As  As4  1  0.0000  0.0000  0.2459  1
  As  As5  1  0.3333  0.6667  0.7629  1
  C  C6  1  0.6667  0.3333  0.5021  1
  C  C7  1  0.6667  0.3333  0.9898  1
]