data_[Ca4Cr4Bi4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cr  1.6600  1.4000  0.9400
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5567]
_cell_length_b [4.9969]
_cell_length_c [6.7453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6966]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaCrBi]
_chemical_formula_sum '[Ca4 Cr4 Bi4]'
_cell_volume [354.0631]
_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
[
  Ca  Ca0  2  0.0772  0.0000  0.1945  1
  Ca  Ca1  2  0.3432  0.0000  0.7871  1
  Cr  Cr2  2  0.1481  0.5000  0.6428  1
  Cr  Cr3  2  0.2804  0.5000  0.4607  1
  Bi  Bi4  2  0.0236  0.0000  0.6652  1
  Bi  Bi5  2  0.2577  0.5000  0.0559  1
]