data_CrBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   7.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBi
_chemical_formula_sum   'Cr4 Bi4'
_cell_volume   168.95
_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
  Cr  Cr4  1  0.52  0.46  0.98  1.0
  Cr  Cr5  1  0.0  0.91  0.81  1.0
  Cr  Cr6  1  0.0  0.91  0.69  1.0
  Cr  Cr7  1  0.52  0.46  0.86  1.0
  Bi  Bi0  1  0.0  0.0  0.92  1.0
  Bi  Bi1  1  0.0  0.0  0.75  1.0
  Bi  Bi2  1  0.52  0.46  0.75  1.0
  Bi  Bi3  1  0.0  0.91  0.92  1.0

data_CrBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   7.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBi
_chemical_formula_sum   'Cr4 Bi4'
_cell_volume   168.95
_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
  Cr  Cr0  1  0.0  0.91  0.69  1.0
  Cr  Cr1  1  0.0  0.91  0.81  1.0
  Cr  Cr2  1  0.52  0.46  0.86  1.0
  Cr  Cr3  1  0.52  0.46  0.98  1.0
  Bi  Bi4  1  0.0  0.0  0.75  1.0
  Bi  Bi5  1  0.0  0.0  0.92  1.0
  Bi  Bi6  1  0.0  0.91  0.92  1.0
  Bi  Bi7  1  0.52  0.46  0.75  1.0

Cr Cr Cr Cr Bi Bi Bi Bi
Cr Cr Cr Cr Bi Bi Bi Bi 0 3 o o o 1 5 o + o 2 5 o + o 3 6 o o o 4 7 o - o 