data_BiPt2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97
_cell_length_b   4.06
_cell_length_c   6.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiPt2Br
_chemical_formula_sum   'Bi1 Pt2 Br1'
_cell_volume   100.51
_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  0.93  0.03  0.24  1.0
  Pt  Pt2  1  0.95  0.03  0.22  1.0
  Pt  Pt3  1  0.89  0.0  0.08  1.0
  Br  Br1  1  0.03  0.0  0.81  1.0

data_BiPt2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   4.06
_cell_length_c   6.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiPt2Br
_chemical_formula_sum   'Bi1 Pt2 Br1'
_cell_volume   100.51
_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  0.93  0.03  0.24  1.0
  Pt  Pt1  1  0.89  0.0  0.08  1.0
  Pt  Pt2  1  0.95  0.03  0.22  1.0
  Br  Br3  1  0.03  0.0  0.81  1.0

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