data_[Cr6Ni6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1867]
_cell_length_b [3.6675]
_cell_length_c [10.6726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3535]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CrNiAs]
_chemical_formula_sum '[Cr6 Ni6 As6]'
_cell_volume [242.1578]
_cell_formula_units_Z [6]
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  2  0.0365  0.7500  0.7124  1.0
  Cr  Cr1  2  0.3488  0.2500  0.0810  1.0
  Cr  Cr2  2  0.4619  0.2500  0.3833  1.0
  Ni  Ni3  2  0.0025  0.7500  0.0894  1.0
  Ni  Ni4  2  0.1387  0.7500  0.4587  1.0
  Ni  Ni5  2  0.3703  0.2500  0.7932  1.0
  As  As6  2  0.2480  0.2500  0.5846  1.0
  As  As7  2  0.2492  0.7500  0.9185  1.0
  As  As8  2  0.2593  0.7500  0.2506  1.0
]