data_[Cr6Bi6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.2825]
_cell_length_b [13.6968]
_cell_length_c [6.7305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [CrBi]
_chemical_formula_sum '[Cr6 Bi6]'
_cell_volume [302.6020]
_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  4  0.0000  0.3004  0.0351  1
  Cr  Cr1  2  0.0000  0.0000  0.5733  1
  Bi  Bi2  4  0.0000  0.1705  0.3293  1
  Bi  Bi3  2  0.0000  0.5000  0.0781  1
]