data_BPt2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   3.43
_cell_length_c   8.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPt2Br
_chemical_formula_sum   'B1 Pt2 Br1'
_cell_volume   83.23
_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
  B  B0  1  0.0  0.0  0.95  1.0
  Pt  Pt2  1  0.0  0.0  0.97  1.0
  Pt  Pt3  1  0.42  0.71  0.09  1.0
  Br  Br1  1  0.42  0.71  0.41  1.0

data_BPt2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   3.43
_cell_length_c   8.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPt2Br
_chemical_formula_sum   'B1 Pt2 Br1'
_cell_volume   83.23
_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
  B  B0  1  0.0  0.0  0.95  1.0
  Pt  Pt1  1  0.0  0.0  0.97  1.0
  Pt  Pt2  1  0.42  0.71  0.09  1.0
  Br  Br3  1  0.42  0.71  0.41  1.0

B Pt Pt Br