data_CrBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   4.74
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   106.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBi
_chemical_formula_sum   'Cr2 Bi2'
_cell_volume   91.44
_cell_formula_units_Z   2
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  Cr2  1  0.93  0.55  0.75  1.0
  Cr  Cr3  1  0.9  0.18  0.82  1.0
  Bi  Bi0  1  0.63  0.55  0.21  1.0
  Bi  Bi1  1  0.21  0.18  0.36  1.0

data_CrBi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.47
_cell_length_b   4.74
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   106.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CrBi
_chemical_formula_sum   'Cr2 Bi2'
_cell_volume   91.44
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.49  0.82  0.54  1.0
  Bi  Bi1  2  0.21  0.18  0.92  1.0

Cr Cr Bi Bi
Cr Cr Bi Bi 0 1 o o o 0 2 + o + 0 2 o o + 0 2 o o o 0 3 + o o 0 3 o o o 1 2 + o + 1 2 o o + 1 3 + o + 1 3 + o o 1 3 o o o 2 3 o o o 2 3 + o o 