The material described by BSBr is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four cyclo-1,3,5-trithia-2,4,6-triborane, 2,4,6-tribromo- molecules. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one S(1,3); one S(2); and one Br(1,2) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one S(1,3); one S(2); and one Br(1,2) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to two equivalent S(1,3) and one Br(3) atom. There are two inequivalent S sites. In the first S site, S(1,3) is bonded in a water-like geometry to one B(1) and one B(3) atom. In the second S site, S(2) is bonded in a water-like geometry to one B(1) and one B(2) atom. There are two inequivalent Br sites. In the first Br site, Br(1,2) is bonded in a single-bond geometry to one B(2) atom. In the second Br site, Br(3) is bonded in a single-bond geometry to one B(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BSBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.954
_cell_length_b   14.687
_cell_length_c   18.927
_cell_angle_alpha   64.718
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1245.319
_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
  B  B0  1  0.261  0.825  0.231  1.0
  B  B1  1  0.846  0.248  0.100  1.0
  B  B2  1  0.154  0.752  0.900  1.0
  B  B3  1  0.340  0.613  0.836  1.0
  B  B4  1  0.660  0.387  0.164  1.0
  B  B5  1  0.160  0.613  0.336  1.0
  B  B6  1  0.239  0.825  0.731  1.0
  B  B7  1  0.739  0.175  0.769  1.0
  B  B8  1  0.346  0.752  0.400  1.0
  B  B9  1  0.761  0.175  0.269  1.0
  B  B10  1  0.654  0.248  0.600  1.0
  B  B11  1  0.840  0.387  0.664  1.0
  S  S12  1  0.644  0.294  0.264  1.0
  S  S13  1  0.366  0.861  0.307  1.0
  S  S14  1  0.144  0.706  0.236  1.0
  S  S15  1  0.134  0.861  0.807  1.0
  S  S16  1  0.634  0.139  0.693  1.0
  S  S17  1  0.866  0.139  0.193  1.0
  S  S18  1  0.744  0.377  0.576  1.0
  S  S19  1  0.856  0.294  0.764  1.0
  S  S20  1  0.756  0.377  0.076  1.0
  S  S21  1  0.244  0.623  0.924  1.0
  S  S22  1  0.256  0.623  0.424  1.0
  S  S23  1  0.356  0.706  0.736  1.0
  Br  Br24  1  0.559  0.222  0.512  1.0
  Br  Br25  1  0.726  0.068  0.873  1.0
  Br  Br26  1  0.946  0.521  0.648  1.0
  Br  Br27  1  0.441  0.778  0.488  1.0
  Br  Br28  1  0.226  0.932  0.627  1.0
  Br  Br29  1  0.941  0.222  0.012  1.0
  Br  Br30  1  0.059  0.778  0.988  1.0
  Br  Br31  1  0.554  0.521  0.148  1.0
  Br  Br32  1  0.054  0.479  0.352  1.0
  Br  Br33  1  0.774  0.068  0.373  1.0
  Br  Br34  1  0.274  0.932  0.127  1.0
  Br  Br35  1  0.446  0.479  0.852  1.0
[/CIF]
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The material described by BSBr is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four cyclo-1,3,5-trithia-2,4,6-triborane, 2,4,6-tribromo- molecules. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one S(1,3); one S(2); and one Br(1,2) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one S(1,3); one S(2); and one Br(1,2) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to two equivalent S(1,3) and one Br(3) atom. There are two inequivalent S sites. In the first S site, S(1,3) is bonded in a water-like geometry to one B(1) and one B(3) atom. In the second S site, S(2) is bonded in a water-like geometry to one B(1) and one B(2) atom. There are two inequivalent Br sites. In the first Br site, Br(1,2) is bonded in a single-bond geometry to one B(2) atom. In the second Br site, Br(3) is bonded in a single-bond geometry to one B(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BSBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.954
_cell_length_b   14.687
_cell_length_c   18.927
_cell_angle_alpha   64.718
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1245.319
_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
  B  B0  1  0.261  0.825  0.231  1.0
  B  B1  1  0.846  0.248  0.100  1.0
  B  B2  1  0.154  0.752  0.900  1.0
  B  B3  1  0.340  0.613  0.836  1.0
  B  B4  1  0.660  0.387  0.164  1.0
  B  B5  1  0.160  0.613  0.336  1.0
  B  B6  1  0.239  0.825  0.731  1.0
  B  B7  1  0.739  0.175  0.769  1.0
  B  B8  1  0.346  0.752  0.400  1.0
  B  B9  1  0.761  0.175  0.269  1.0
  B  B10  1  0.654  0.248  0.600  1.0
  B  B11  1  0.840  0.387  0.664  1.0
  S  S12  1  0.644  0.294  0.264  1.0
  S  S13  1  0.366  0.861  0.307  1.0
  S  S14  1  0.144  0.706  0.236  1.0
  S  S15  1  0.134  0.861  0.807  1.0
  S  S16  1  0.634  0.139  0.693  1.0
  S  S17  1  0.866  0.139  0.193  1.0
  S  S18  1  0.744  0.377  0.576  1.0
  S  S19  1  0.856  0.294  0.764  1.0
  S  S20  1  0.756  0.377  0.076  1.0
  S  S21  1  0.244  0.623  0.924  1.0
  S  S22  1  0.256  0.623  0.424  1.0
  S  S23  1  0.356  0.706  0.736  1.0
  Br  Br24  1  0.559  0.222  0.512  1.0
  Br  Br25  1  0.726  0.068  0.873  1.0
  Br  Br26  1  0.946  0.521  0.648  1.0
  Br  Br27  1  0.441  0.778  0.488  1.0
  Br  Br28  1  0.226  0.932  0.627  1.0
  Br  Br29  1  0.941  0.222  0.012  1.0
  Br  Br30  1  0.059  0.778  0.988  1.0
  Br  Br31  1  0.554  0.521  0.148  1.0
  Br  Br32  1  0.054  0.479  0.352  1.0
  Br  Br33  1  0.774  0.068  0.373  1.0
  Br  Br34  1  0.274  0.932  0.127  1.0
  Br  Br35  1  0.446  0.479  0.852  1.0
[/CIF]
.