data_BPtBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   142.13
_cell_angle_beta   100.52
_cell_angle_gamma   91.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPtBr2
_chemical_formula_sum   'B1 Pt1 Br2'
_cell_volume   99.61
_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  0.0  1.0
  Pt  Pt3  1  0.0  0.56  0.0  1.0
  Br  Br1  1  0.81  0.76  0.0  1.0
  Br  Br2  1  0.0  0.8  0.88  1.0

data_BPtBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   79.48
_cell_angle_beta   71.07
_cell_angle_gamma   71.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPtBr2
_chemical_formula_sum   'B1 Pt1 Br2'
_cell_volume   99.61
_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  0.0  1.0
  Pt  Pt1  1  0.0  0.0  0.56  1.0
  Br  Br2  1  0.19  0.81  0.76  1.0
  Br  Br3  1  0.88  0.0  0.92  1.0

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