data_BiPtBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51
_cell_length_b   6.41
_cell_length_c   3.46
_cell_angle_alpha   76.08
_cell_angle_beta   72.84
_cell_angle_gamma   31.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiPtBr
_chemical_formula_sum   'Bi1 Pt1 Br1'
_cell_volume   71.28
_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  0.31  0.58  0.61  1.0
  Pt  Pt2  1  0.31  0.58  0.08  1.0
  Br  Br1  1  0.31  0.58  0.23  1.0

data_BiPtBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.62
_cell_length_b   11.96
_cell_length_c   3.46
_cell_angle_alpha   90.0
_cell_angle_beta   131.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BiPtBr
_chemical_formula_sum   'Bi2 Pt2 Br2'
_cell_volume   142.57
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.31  0.0  0.92  1.0
  Pt  Pt1  2  0.31  0.0  0.39  1.0
  Br  Br2  2  0.31  0.0  0.55  1.0

Bi Pt Br
Bi Pt Br 0 2 o o o 1 2 o o o 