data_Co2BiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   7.03
_cell_angle_alpha   102.34
_cell_angle_beta   102.34
_cell_angle_gamma   57.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2BiBr
_chemical_formula_sum   'Co2 Bi1 Br1'
_cell_volume   85.86
_cell_formula_units_Z   1
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
  Co  Co2  1  0.98  0.0  0.27  1.0
  Co  Co3  1  0.38  0.0  0.61  1.0
  Bi  Bi0  1  0.59  0.0  0.1  1.0
  Br  Br1  1  0.77  0.0  0.06  1.0

data_Co2BiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   3.87
_cell_length_c   7.03
_cell_angle_alpha   102.34
_cell_angle_beta   90.0
_cell_angle_gamma   118.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2BiBr
_chemical_formula_sum   'Co2 Bi1 Br1'
_cell_volume   85.86
_cell_formula_units_Z   1
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
  Co  Co0  1  0.0  0.02  0.73  1.0
  Co  Co1  1  0.0  0.62  0.39  1.0
  Bi  Bi2  1  0.0  0.41  0.9  1.0
  Br  Br3  1  0.0  0.23  0.94  1.0

Co Co Bi Br