data_B6P4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   76.57
_cell_angle_beta   76.57
_cell_angle_gamma   76.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B6P4Br
_chemical_formula_sum   'B12 P8 Br2'
_cell_volume   255.23
_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  0.56  0.51  1.0
  B  B1  1  0.95  0.33  0.51  1.0
  B  B2  1  0.71  0.11  0.51  1.0
  B  B3  1  0.31  0.11  0.39  1.0
  B  B4  1  0.98  0.34  0.39  1.0
  B  B5  1  0.71  0.54  0.39  1.0
  B  B6  1  0.66  0.44  0.12  1.0
  B  B7  1  0.05  0.67  0.12  1.0
  B  B8  1  0.29  0.89  0.12  1.0
  B  B9  1  0.69  0.89  0.24  1.0
  B  B10  1  0.02  0.66  0.24  1.0
  B  B11  1  0.29  0.46  0.24  1.0
  P  P14  1  0.0  0.0  0.22  1.0
  P  P15  1  0.0  0.0  0.41  1.0
  P  P16  1  0.87  0.96  0.68  1.0
  P  P17  1  0.89  0.37  0.68  1.0
  P  P18  1  0.24  0.67  0.68  1.0
  P  P19  1  0.13  0.04  0.95  1.0
  P  P20  1  0.11  0.63  0.95  1.0
  P  P21  1  0.76  0.33  0.95  1.0
  Br  Br12  1  0.0  0.0  0.0  1.0
  Br  Br13  1  0.0  0.0  0.81  1.0

data_B6P4Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   76.57
_cell_angle_beta   76.57
_cell_angle_gamma   76.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B6P4Br
_chemical_formula_sum   'B12 P8 Br2'
_cell_volume   255.23
_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  0.11  0.71  0.88  1.0
  B  B1  1  0.11  0.31  0.76  1.0
  B  B2  1  0.33  0.95  0.88  1.0
  B  B3  1  0.34  0.98  0.76  1.0
  B  B4  1  0.44  0.66  0.49  1.0
  B  B5  1  0.46  0.29  0.61  1.0
  B  B6  1  0.54  0.71  0.76  1.0
  B  B7  1  0.56  0.34  0.88  1.0
  B  B8  1  0.66  0.02  0.61  1.0
  B  B9  1  0.67  0.05  0.49  1.0
  B  B10  1  0.89  0.69  0.61  1.0
  B  B11  1  0.89  0.29  0.49  1.0
  P  P12  1  0.0  0.0  0.59  1.0
  P  P13  1  0.0  0.0  0.78  1.0
  P  P14  1  0.04  0.13  0.32  1.0
  P  P15  1  0.33  0.76  0.32  1.0
  P  P16  1  0.37  0.89  0.05  1.0
  P  P17  1  0.63  0.11  0.32  1.0
  P  P18  1  0.67  0.24  0.05  1.0
  P  P19  1  0.96  0.87  0.05  1.0
  Br  Br20  1  0.0  0.0  0.0  1.0
  Br  Br21  1  0.0  0.0  0.19  1.0

B B B B B B B B B B B B P P P P P P P P Br Br
B6P4Br crystallizes in the triclinic P1 space group. There are twelve inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to one B(12), one B(6), and one P(5) atom. The B(1)-B(12) bond length is 2.14 Å. The B(1)-B(6) bond length is 2.36 Å. The B(1)-P(5) bond length is 1.41 Å. In the second B site, B(2) is bonded in a bent 150 degrees geometry to one B(5), one B(6), and one P(4) atom. The B(2)-B(5) bond length is 0.74 Å. The B(2)-B(6) bond length is 2.00 Å. The B(2)-P(4) bond length is 1.15 Å. In the third B site, B(3) is bonded in a 2-coordinate geometry to one P(2) and one P(3) atom. The B(3)-P(2) bond length is 1.86 Å. The B(3)-P(3) bond length is 1.66 Å. In the fourth B site, B(4) is bonded in a 2-coordinate geometry to one B(12) and one P(2) atom. The B(4)-B(12) bond length is 2.22 Å. The B(4)-P(2) bond length is 2.26 Å. In the fifth B site, B(5) is bonded in a single-bond geometry to one B(12), one B(2), one B(6), and one P(2) atom. The B(5)-B(12) bond length is 2.23 Å. The B(5)-B(6) bond length is 1.91 Å. The B(5)-P(2) bond length is 2.19 Å. In the sixth B site, B(6) is bonded in a 7-coordinate geometry to one B(1), one B(10), one B(11), one B(2), one B(5), one B(7), and one P(4) atom. The B(6)-B(10) bond length is 2.22 Å. The B(6)-B(11) bond length is 2.23 Å. The B(6)-B(7) bond length is 2.14 Å. The B(6)-P(4) bond length is 2.37 Å. In the seventh B site, B(7) is bonded in a distorted single-bond geometry to one B(12), one B(6), and one P(8) atom. The B(7)-B(12) bond length is 2.36 Å. The B(7)-P(8) bond length is 1.41 Å. In the eighth B site, B(8) is bonded in a 3-coordinate geometry to one B(11), one B(12), one P(7), and one Br(1) atom. The B(8)-B(11) bond length is 0.74 Å. The B(8)-B(12) bond length is 2.00 Å. The B(8)-P(7) bond length is 1.15 Å. The B(8)-Br(1) bond length is 2.08 Å. In the ninth B site, B(9) is bonded in a 2-coordinate geometry to one P(1) and one P(6) atom. The B(9)-P(1) bond length is 1.86 Å. The B(9)-P(6) bond length is 1.66 Å. In the tenth B site, B(10) is bonded in a 4-coordinate geometry to one B(11), one B(6), one P(1), and one Br(1) atom. The B(10)-B(11) bond length is 2.31 Å. The B(10)-P(1) bond length is 2.26 Å. The B(10)-Br(1) bond length is 2.38 Å. In the eleventh B site, B(11) is bonded in a single-bond geometry to one B(10), one B(12), one B(6), and one B(8) atom. The B(11)-B(12) bond length is 1.91 Å. In the twelfth B site, B(12) is bonded in a 7-coordinate geometry to one B(1), one B(11), one B(4), one B(5), one B(7), one B(8), and one P(7) atom. The B(12)-P(7) bond length is 2.37 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded in a 1-coordinate geometry to one B(10), one B(9), one P(2), and one Br(1) atom. The P(1)-P(2) bond length is 1.21 Å. The P(1)-Br(1) bond length is 1.43 Å. In the second P site, P(2) is bonded in a 5-coordinate geometry to one B(3), one B(4), one B(5), one P(1), and one P(3) atom. The P(2)-P(3) bond length is 1.76 Å. In the third P site, P(3) is bonded in a distorted single-bond geometry to one B(3), one P(2), and one Br(2) atom. The P(3)-Br(2) bond length is 1.48 Å. In the fourth P site, P(4) is bonded in a distorted single-bond geometry to one B(2), one B(6), and one P(8) atom. The P(4)-P(8) bond length is 1.76 Å. In the fifth P site, P(5) is bonded in a distorted single-bond geometry to one B(1) atom. In the sixth P site, P(6) is bonded in a single-bond geometry to one B(9) and one Br(1) atom. The P(6)-Br(1) bond length is 0.93 Å. In the seventh P site, P(7) is bonded in a single-bond geometry to one B(12) and one B(8) atom. In the eighth P site, P(8) is bonded in a 3-coordinate geometry to one B(7), one P(4), and one Br(1) atom. The P(8)-Br(1) bond length is 2.32 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 1-coordinate geometry to one B(10), one B(8), one P(1), one P(6), and one P(8) atom. In the second Br site, Br(2) is bonded in a 1-coordinate geometry to one P(3) atom.