data_B5P3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.38
_cell_length_b   7.3
_cell_length_c   9.4
_cell_angle_alpha   90.0
_cell_angle_beta   107.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B5P3Br
_chemical_formula_sum   'B20 P12 Br4'
_cell_volume   547.03
_cell_formula_units_Z   4
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  0.18  0.44  0.83  1.0
  B  B1  1  0.33  0.09  0.12  1.0
  B  B2  1  0.28  0.88  0.54  1.0
  B  B3  1  0.23  0.23  0.41  1.0
  B  B4  1  0.22  0.04  0.37  1.0
  B  B5  1  0.28  0.69  0.58  1.0
  B  B6  1  0.59  0.71  0.85  1.0
  B  B7  1  0.91  0.36  0.1  1.0
  B  B8  1  0.38  0.54  0.92  1.0
  B  B9  1  0.12  0.89  0.03  1.0
  B  B10  1  0.73  0.17  0.6  1.0
  B  B11  1  0.78  0.81  0.35  1.0
  B  B12  1  0.42  0.07  0.82  1.0
  B  B13  1  0.08  0.42  0.12  1.0
  B  B14  1  0.0  0.71  0.48  1.0
  B  B15  1  0.5  0.06  0.47  1.0
  B  B16  1  0.93  0.99  0.6  1.0
  B  B17  1  0.58  0.64  0.35  1.0
  B  B18  1  0.22  0.09  0.69  1.0
  B  B19  1  0.28  0.74  0.26  1.0
  P  P24  1  0.51  0.75  0.86  1.0
  P  P25  1  1.0  0.1  0.09  1.0
  P  P26  1  0.24  0.47  0.11  1.0
  P  P27  1  0.26  0.11  0.84  1.0
  P  P28  1  0.63  0.63  0.71  1.0
  P  P29  1  0.88  0.28  0.24  1.0
  P  P30  1  0.93  0.45  0.1  1.0
  P  P31  1  0.58  0.1  0.85  1.0
  P  P32  1  0.79  0.71  0.81  1.0
  P  P33  1  0.71  0.06  0.14  1.0
  P  P34  1  0.92  0.15  0.88  1.0
  P  P35  1  0.59  0.8  0.07  1.0
  Br  Br20  1  0.75  0.09  0.11  1.0
  Br  Br21  1  0.75  0.44  0.84  1.0
  Br  Br22  1  0.28  0.66  0.23  1.0
  Br  Br23  1  0.22  0.31  0.72  1.0

data_B5P3Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.3
_cell_length_b   8.38
_cell_length_c   9.4
_cell_angle_alpha   107.79
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B5P3Br
_chemical_formula_sum   'B20 P12 Br4'
_cell_volume   547.03
_cell_formula_units_Z   4
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  0.01  0.07  0.4  1.0
  B  B1  1  0.11  0.88  0.97  1.0
  B  B2  1  0.12  0.72  0.46  1.0
  B  B3  1  0.19  0.22  0.65  1.0
  B  B4  1  0.26  0.72  0.74  1.0
  B  B5  1  0.29  0.41  0.15  1.0
  B  B6  1  0.29  1.0  0.52  1.0
  B  B7  1  0.31  0.72  0.42  1.0
  B  B8  1  0.36  0.42  0.65  1.0
  B  B9  1  0.46  0.62  0.08  1.0
  B  B10  1  0.56  0.82  0.17  1.0
  B  B11  1  0.58  0.92  0.88  1.0
  B  B12  1  0.64  0.09  0.9  1.0
  B  B13  1  0.77  0.77  0.59  1.0
  B  B14  1  0.83  0.27  0.4  1.0
  B  B15  1  0.91  0.78  0.31  1.0
  B  B16  1  0.91  0.67  0.88  1.0
  B  B17  1  0.93  0.58  0.18  1.0
  B  B18  1  0.94  0.5  0.53  1.0
  B  B19  1  0.96  0.78  0.63  1.0
  P  P20  1  0.2  0.41  0.93  1.0
  P  P21  1  0.25  0.49  0.14  1.0
  P  P22  1  0.29  0.21  0.19  1.0
  P  P23  1  0.37  0.37  0.29  1.0
  P  P24  1  0.53  0.76  0.89  1.0
  P  P25  1  0.55  0.07  0.9  1.0
  P  P26  1  0.72  0.12  0.76  1.0
  P  P27  1  0.85  0.08  0.12  1.0
  P  P28  1  0.89  0.74  0.16  1.0
  P  P29  1  0.9  0.0  0.91  1.0
  P  P30  1  0.9  0.42  0.15  1.0
  P  P31  1  0.94  0.29  0.86  1.0
  Br  Br32  1  0.34  0.72  0.77  1.0
  Br  Br33  1  0.56  0.25  0.16  1.0
  Br  Br34  1  0.69  0.78  0.28  1.0
  Br  Br35  1  0.91  0.25  0.89  1.0

B B B B B B B B B B B B B B B B B B B B P P P P P P P P P P P P Br Br Br Br
B5P3Br crystallizes in the triclinic P1 space group. There are twenty inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one B(9) and one Br(4) atom. The B(1)-B(9) bond length is 1.82 Å. The B(1)-Br(4) bond length is 1.48 Å. In the second B site, B(2) is bonded in a 2-coordinate geometry to one B(10) and one P(4) atom. The B(2)-B(10) bond length is 2.20 Å. The B(2)-P(4) bond length is 2.50 Å. In the third B site, B(3) is bonded in a 3-coordinate geometry to one B(19), one B(5), and one B(6) atom. The B(3)-B(19) bond length is 2.21 Å. The B(3)-B(5) bond length is 1.94 Å. The B(3)-B(6) bond length is 1.48 Å. In the fourth B site, B(4) is bonded in a single-bond geometry to one B(5) atom. The B(4)-B(5) bond length is 1.48 Å. In the fifth B site, B(5) is bonded in a 3-coordinate geometry to one B(16), one B(3), and one B(4) atom. The B(5)-B(16) bond length is 2.26 Å. In the sixth B site, B(6) is bonded in a distorted single-bond geometry to one B(15) and one B(3) atom. The B(6)-B(15) bond length is 2.26 Å. In the seventh B site, B(7) is bonded in a distorted single-bond geometry to one P(1), one P(5), one P(9), and one Br(2) atom. The B(7)-P(1) bond length is 0.77 Å. The B(7)-P(5) bond length is 1.53 Å. The B(7)-P(9) bond length is 1.84 Å. The B(7)-Br(2) bond length is 2.42 Å. In the eighth B site, B(8) is bonded in a distorted single-bond geometry to one P(2), one P(6), one P(7), and one Br(2) atom. The B(8)-P(2) bond length is 2.07 Å. The B(8)-P(6) bond length is 1.53 Å. The B(8)-P(7) bond length is 0.63 Å. The B(8)-Br(2) bond length is 2.51 Å. In the ninth B site, B(9) is bonded in a 4-coordinate geometry to one B(1), one P(1), one P(3), and one Br(4) atom. The B(9)-P(1) bond length is 2.00 Å. The B(9)-P(3) bond length is 2.51 Å. The B(9)-Br(4) bond length is 2.52 Å. In the tenth B site, B(10) is bonded in a 1-coordinate geometry to one B(2) and one P(2) atom. The B(10)-P(2) bond length is 2.00 Å. In the eleventh B site, B(11) is bonded in a 3-coordinate geometry to one B(16), one B(17), and one P(11) atom. The B(11)-B(16) bond length is 2.05 Å. The B(11)-B(17) bond length is 2.10 Å. The B(11)-P(11) bond length is 2.60 Å. In the twelfth B site, B(12) is bonded in a 4-coordinate geometry to one B(15), one B(18), one P(10), and one P(12) atom. The B(12)-B(15) bond length is 2.05 Å. The B(12)-B(18) bond length is 2.10 Å. The B(12)-P(10) bond length is 2.58 Å. The B(12)-P(12) bond length is 2.60 Å. In the thirteenth B site, B(13) is bonded in a distorted bent 150 degrees geometry to one P(4) and one P(8) atom. The B(13)-P(4) bond length is 1.42 Å. The B(13)-P(8) bond length is 1.28 Å. In the fourteenth B site, B(14) is bonded in a distorted bent 150 degrees geometry to one P(3) and one P(7) atom. The B(14)-P(3) bond length is 1.42 Å. The B(14)-P(7) bond length is 1.28 Å. In the fifteenth B site, B(15) is bonded in a bent 150 degrees geometry to one B(12) and one B(6) atom. In the sixteenth B site, B(16) is bonded in a bent 150 degrees geometry to one B(11) and one B(5) atom. In the seventeenth B site, B(17) is bonded in a single-bond geometry to one B(11) atom. In the eighteenth B site, B(18) is bonded in a distorted bent 120 degrees geometry to one B(12) and one Br(3) atom. The B(18)-Br(3) bond length is 2.38 Å. In the nineteenth B site, B(19) is bonded in a 2-coordinate geometry to one B(3), one P(4), and one Br(4) atom. The B(19)-P(4) bond length is 1.35 Å. The B(19)-Br(4) bond length is 1.65 Å. In the twentieth B site, B(20) is bonded in a single-bond geometry to one Br(3) atom. The B(20)-Br(3) bond length is 0.64 Å. There are twelve inequivalent P sites. In the first P site, P(1) is bonded in a single-bond geometry to one B(7), one B(9), and one P(12) atom. The P(1)-P(12) bond length is 1.94 Å. In the second P site, P(2) is bonded in a 4-coordinate geometry to one B(10), one B(8), one P(11), and one Br(1) atom. The P(2)-P(11) bond length is 1.94 Å. The P(2)-Br(1) bond length is 2.13 Å. In the third P site, P(3) is bonded in a distorted water-like geometry to one B(14), one B(9), and one Br(3) atom. The P(3)-Br(3) bond length is 1.80 Å. In the fourth P site, P(4) is bonded in a 3-coordinate geometry to one B(13), one B(19), one B(2), and one Br(4) atom. The P(4)-Br(4) bond length is 1.80 Å. In the fifth P site, P(5) is bonded in a 3-coordinate geometry to one B(7), one P(9), and one Br(2) atom. The P(5)-P(9) bond length is 1.50 Å. The P(5)-Br(2) bond length is 1.93 Å. In the sixth P site, P(6) is bonded in an L-shaped geometry to one B(8) and one Br(1) atom. The P(6)-Br(1) bond length is 1.93 Å. In the seventh P site, P(7) is bonded in a distorted single-bond geometry to one B(14), one B(8), and one Br(2) atom. The P(7)-Br(2) bond length is 2.41 Å. In the eighth P site, P(8) is bonded in a 2-coordinate geometry to one B(13), one Br(1), and one Br(2) atom. The P(8)-Br(1) bond length is 2.41 Å. The P(8)-Br(2) bond length is 2.96 Å. In the ninth P site, P(9) is bonded in a 3-coordinate geometry to one B(7), one P(5), and one Br(2) atom. The P(9)-Br(2) bond length is 2.00 Å. In the tenth P site, P(10) is bonded in a single-bond geometry to one B(12), one P(12), and one Br(1) atom. The P(10)-P(12) bond length is 2.18 Å. The P(10)-Br(1) bond length is 0.55 Å. In the eleventh P site, P(11) is bonded in a 2-coordinate geometry to one B(11), one P(2), and one Br(2) atom. The P(11)-Br(2) bond length is 2.51 Å. In the twelfth P site, P(12) is bonded in a 2-coordinate geometry to one B(12), one P(1), and one P(10) atom. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one P(10), one P(2), one P(6), and one P(8) atom. In the second Br site, Br(2) is bonded in a 7-coordinate geometry to one B(7), one B(8), one P(11), one P(5), one P(7), one P(8), and one P(9) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to one B(18), one B(20), and one P(3) atom. In the fourth Br site, Br(4) is bonded in a 3-coordinate geometry to one B(1), one B(19), one B(9), and one P(4) atom.