data_CrBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   5.7
_cell_length_c   4.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBi
_chemical_formula_sum   'Cr2 Bi2'
_cell_volume   93.5
_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  0.0  0.0  0.83  1.0
  Cr  Cr3  1  1.0  0.85  0.27  1.0
  Bi  Bi0  1  1.0  0.0  0.9  1.0
  Bi  Bi1  1  0.0  0.85  0.2  1.0

data_CrBi
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   4.11
_cell_length_b   4.0
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   CrBi
_chemical_formula_sum   'Cr2 Bi2'
_cell_volume   93.5
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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  0.28  0.0  0.08  1.0
  Bi  Bi1  2  0.35  0.0  0.08  1.0

Cr Cr Bi Bi