data_Bi2PtBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35
_cell_length_b   5.22
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   109.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2PtBr
_chemical_formula_sum   'Bi2 Pt1 Br1'
_cell_volume   120.82
_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
  Bi  Bi0  1  0.35  0.0  0.95  1.0
  Bi  Bi1  1  0.2  0.61  0.08  1.0
  Pt  Pt3  1  0.25  0.61  0.72  1.0
  Br  Br2  1  0.09  0.0  0.55  1.0

data_Bi2PtBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.35
_cell_length_b   5.22
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   109.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2PtBr
_chemical_formula_sum   'Bi2 Pt1 Br1'
_cell_volume   120.82
_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
  Bi  Bi0  1  0.2  0.61  0.08  1.0
  Bi  Bi1  1  0.35  0.0  0.95  1.0
  Pt  Pt2  1  0.25  0.61  0.72  1.0
  Br  Br3  1  0.09  0.0  0.55  1.0

Bi Bi Pt Br
Bi Bi Pt Br 0 2 o - o 0 1 o - + 0 3 o o o 1 2 o o - 2 3 o + o 