data_BP2Br5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.14
_cell_length_b   10.14
_cell_length_c   8.23
_cell_angle_alpha   91.19
_cell_angle_beta   91.19
_cell_angle_gamma   38.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BP2Br5
_chemical_formula_sum   'B2 P4 Br10'
_cell_volume   522.95
_cell_formula_units_Z   2
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  0.7  0.34  0.11  1.0
  B  B1  1  0.79  0.66  0.0  1.0
  P  P12  1  0.59  0.89  0.49  1.0
  P  P13  1  0.5  0.89  0.63  1.0
  P  P14  1  0.41  0.11  0.74  1.0
  P  P15  1  0.5  0.11  0.6  1.0
  Br  Br2  1  0.54  0.94  0.06  1.0
  Br  Br3  1  0.45  0.06  0.17  1.0
  Br  Br4  1  0.65  0.45  0.77  1.0
  Br  Br5  1  0.26  0.45  0.57  1.0
  Br  Br6  1  0.35  0.55  0.46  1.0
  Br  Br7  1  0.74  0.55  0.65  1.0
  Br  Br8  1  0.04  0.3  0.82  1.0
  Br  Br9  1  0.86  0.3  0.52  1.0
  Br  Br10  1  0.95  0.7  0.41  1.0
  Br  Br11  1  0.13  0.7  0.7  1.0

data_BP2Br5
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.63
_cell_length_b   8.23
_cell_length_c   10.14
_cell_angle_alpha   91.19
_cell_angle_beta   109.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BP2Br5
_chemical_formula_sum   'B2 P4 Br10'
_cell_volume   522.95
_cell_formula_units_Z   2
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  0.34  0.11  0.05  1.0
  B  B1  1  0.66  0.0  0.45  1.0
  P  P2  1  0.11  0.6  0.6  1.0
  P  P3  1  0.11  0.74  0.52  1.0
  P  P4  1  0.89  0.49  0.48  1.0
  P  P5  1  0.89  0.63  0.39  1.0
  Br  Br6  1  0.06  0.17  0.51  1.0
  Br  Br7  1  0.3  0.52  0.17  1.0
  Br  Br8  1  0.3  0.82  0.35  1.0
  Br  Br9  1  0.45  0.57  0.71  1.0
  Br  Br10  1  0.45  0.77  0.1  1.0
  Br  Br11  1  0.55  0.46  0.9  1.0
  Br  Br12  1  0.55  0.65  0.28  1.0
  Br  Br13  1  0.7  0.41  0.65  1.0
  Br  Br14  1  0.7  0.7  0.83  1.0
  Br  Br15  1  0.94  0.06  0.48  1.0

B B P P P P Br Br Br Br Br Br Br Br Br Br
B B P P P P Br Br Br Br Br Br Br Br Br Br 0 10 o o o 0 13 o o o 0 8 o o - 1 6 o o o 1 12 + o - 2 3 o o o 2 14 o o o 3 11 o o o 4 5 o o o 4 12 o o o 5 9 o o o 6 7 o + o 8 11 o o o 9 14 - o o 9 10 o o o 9 15 o o o 11 13 o o o 11 12 + o o 