data_PBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.71
_cell_length_b   10.29
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PBr
_chemical_formula_sum   'P12 Br12'
_cell_volume   853.59
_cell_formula_units_Z   12
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
  P  P12  1  0.1  0.87  0.63  1.0
  P  P13  1  0.61  0.42  0.9  1.0
  P  P14  1  0.61  0.73  0.63  1.0
  P  P15  1  0.1  0.56  0.9  1.0
  P  P16  1  0.88  0.64  0.63  1.0
  P  P17  1  0.83  0.65  0.9  1.0
  P  P18  1  0.83  0.5  0.63  1.0
  P  P19  1  0.88  0.79  0.9  1.0
  P  P20  1  0.44  0.72  0.0  1.0
  P  P21  1  0.27  0.57  0.26  1.0
  P  P22  1  0.27  0.57  0.0  1.0
  P  P23  1  0.44  0.72  0.26  1.0
  Br  Br0  1  0.42  0.8  0.63  1.0
  Br  Br1  1  0.28  0.49  0.9  1.0
  Br  Br2  1  0.28  0.95  0.63  1.0
  Br  Br3  1  0.42  0.35  0.9  1.0
  Br  Br4  1  0.65  0.41  0.63  1.0
  Br  Br5  1  0.05  0.88  0.9  1.0
  Br  Br6  1  0.05  0.26  0.63  1.0
  Br  Br7  1  0.65  0.03  0.9  1.0
  Br  Br8  1  0.33  0.72  0.0  1.0
  Br  Br9  1  0.38  0.57  0.26  1.0
  Br  Br10  1  0.38  0.57  0.0  1.0
  Br  Br11  1  0.33  0.72  0.26  1.0

data_PBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.53
_cell_length_b   10.29
_cell_length_c   12.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PBr
_chemical_formula_sum   'P12 Br12'
_cell_volume   853.59
_cell_formula_units_Z   12
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
  P  P0  1  0.0  0.28  0.56  1.0
  P  P1  1  0.0  0.43  0.73  1.0
  P  P2  1  0.1  0.21  0.12  1.0
  P  P3  1  0.1  0.35  0.17  1.0
  P  P4  1  0.1  0.44  0.9  1.0
  P  P5  1  0.1  0.58  0.39  1.0
  P  P6  1  0.37  0.13  0.9  1.0
  P  P7  1  0.37  0.27  0.39  1.0
  P  P8  1  0.37  0.36  0.12  1.0
  P  P9  1  0.37  0.5  0.17  1.0
  P  P10  1  0.74  0.28  0.56  1.0
  P  P11  1  0.74  0.43  0.73  1.0
  Br  Br12  1  0.0  0.28  0.67  1.0
  Br  Br13  1  0.0  0.43  0.62  1.0
  Br  Br14  1  0.1  0.12  0.95  1.0
  Br  Br15  1  0.1  0.51  0.72  1.0
  Br  Br16  1  0.1  0.65  0.58  1.0
  Br  Br17  1  0.1  0.97  0.35  1.0
  Br  Br18  1  0.37  0.05  0.72  1.0
  Br  Br19  1  0.37  0.2  0.58  1.0
  Br  Br20  1  0.37  0.59  0.35  1.0
  Br  Br21  1  0.37  0.74  0.95  1.0
  Br  Br22  1  0.74  0.28  0.67  1.0
  Br  Br23  1  0.74  0.43  0.62  1.0

P P P P P P P P P P P P Br Br Br Br Br Br Br Br Br Br Br Br
P P P P P P P P P P P P Br Br Br Br Br Br Br Br Br Br Br Br 0 17 o o o 0 14 o o o 0 18 o + o 1 16 o o o 1 15 o o o 1 19 o o o 2 12 o o o 2 19 o + o 3 13 o o o 3 10 o o + 3 18 o o o 4 6 o o o 4 5 o o o 4 18 + o o 5 7 o o o 5 19 o + o 6 18 + o o 7 19 o + o 8 22 o o o 8 20 o o o 8 12 o o - 8 19 o + - 9 23 o o o 9 21 o o o 10 13 o o - 10 20 o o o 10 22 o o o 11 21 o o o 11 23 o o o 11 12 o o o 12 23 o o o 12 20 o o + 12 14 o o o 12 19 o + o 13 15 o o o 13 18 o o o 13 22 o o + 14 18 o + o 15 22 o o + 15 19 o o o 16 19 o o o 17 18 o + o 20 22 o o o 20 23 o o o 21 23 o o o 21 22 o o o 