The crystal structure described by Cs3B6H12Se4Br crystallizes in the hexagonal P6_3mc space group. Cs(1) is bonded in a 6-coordinate geometry to four equivalent H(1) and two equivalent Br(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded to two equivalent H(1), one Se(1), and one Se(2) atom to form corner-sharing BH2Se2 tetrahedra. In the second B site, B(2) is bonded to one H(2), one H(3), and two equivalent Se(1) atoms to form corner-sharing BH2Se2 tetrahedra. There are three inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one B(2) atom. In the second H site, H(1) is bonded in a single-bond geometry to two equivalent Cs(1) and one B(1) atom. In the third H site, H(2) is bonded in a single-bond geometry to one B(2) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one B(1) and two equivalent B(2) atoms. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to three equivalent B(1) atoms. Br(1) is bonded to six equivalent Cs(1) atoms to form face-sharing BrCs6 octahedra. is represented by the CIF file [CIF]
data_Cs3B6H12Se4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.015
_cell_length_b   11.015
_cell_length_c   9.040
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   949.904
_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
  Cs  Cs0  1  0.693  0.847  0.750  1.0
  Cs  Cs1  1  0.153  0.847  0.750  1.0
  Cs  Cs2  1  0.153  0.307  0.750  1.0
  Cs  Cs3  1  0.307  0.153  0.250  1.0
  Cs  Cs4  1  0.847  0.153  0.250  1.0
  Cs  Cs5  1  0.847  0.693  0.250  1.0
  B  B6  1  0.767  0.233  0.889  1.0
  B  B7  1  0.767  0.534  0.889  1.0
  B  B8  1  0.466  0.233  0.889  1.0
  B  B9  1  0.233  0.767  0.389  1.0
  B  B10  1  0.233  0.466  0.389  1.0
  B  B11  1  0.534  0.767  0.389  1.0
  B  B12  1  0.568  0.432  0.583  1.0
  B  B13  1  0.568  0.135  0.583  1.0
  B  B14  1  0.865  0.432  0.583  1.0
  B  B15  1  0.432  0.568  0.083  1.0
  B  B16  1  0.432  0.865  0.083  1.0
  B  B17  1  0.135  0.568  0.083  1.0
  H  H18  1  0.703  0.112  0.930  1.0
  H  H19  1  0.888  0.590  0.930  1.0
  H  H20  1  0.410  0.297  0.930  1.0
  H  H21  1  0.888  0.297  0.930  1.0
  H  H22  1  0.410  0.112  0.930  1.0
  H  H23  1  0.703  0.590  0.930  1.0
  H  H24  1  0.297  0.888  0.430  1.0
  H  H25  1  0.112  0.410  0.430  1.0
  H  H26  1  0.590  0.703  0.430  1.0
  H  H27  1  0.112  0.703  0.430  1.0
  H  H28  1  0.590  0.888  0.430  1.0
  H  H29  1  0.297  0.410  0.430  1.0
  H  H30  1  0.507  0.493  0.621  1.0
  H  H31  1  0.507  0.013  0.621  1.0
  H  H32  1  0.987  0.493  0.621  1.0
  H  H33  1  0.493  0.507  0.121  1.0
  H  H34  1  0.493  0.987  0.121  1.0
  H  H35  1  0.013  0.507  0.121  1.0
  H  H36  1  0.578  0.422  0.451  1.0
  H  H37  1  0.578  0.155  0.451  1.0
  H  H38  1  0.845  0.422  0.451  1.0
  H  H39  1  0.422  0.578  0.951  1.0
  H  H40  1  0.422  0.845  0.951  1.0
  H  H41  1  0.155  0.578  0.951  1.0
  Se  Se42  1  0.772  0.228  0.660  1.0
  Se  Se43  1  0.772  0.544  0.660  1.0
  Se  Se44  1  0.456  0.228  0.660  1.0
  Se  Se45  1  0.228  0.772  0.160  1.0
  Se  Se46  1  0.228  0.456  0.160  1.0
  Se  Se47  1  0.544  0.772  0.160  1.0
  Se  Se48  1  0.667  0.333  0.978  1.0
  Se  Se49  1  0.333  0.667  0.478  1.0
  Br  Br50  1  0.000  0.000  0.496  1.0
  Br  Br51  1  0.000  0.000  0.996  1.0
[/CIF]
.
The crystal structure described by Cs3B6H12Se4Br crystallizes in the hexagonal P6_3mc space group. Cs(1) is bonded in a 6-coordinate geometry to four equivalent H(1) and two equivalent Br(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded to two equivalent H(1), one Se(1), and one Se(2) atom to form corner-sharing BH2Se2 tetrahedra. In the second B site, B(2) is bonded to one H(2), one H(3), and two equivalent Se(1) atoms to form corner-sharing BH2Se2 tetrahedra. There are three inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one B(2) atom. In the second H site, H(1) is bonded in a single-bond geometry to two equivalent Cs(1) and one B(1) atom. In the third H site, H(2) is bonded in a single-bond geometry to one B(2) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one B(1) and two equivalent B(2) atoms. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to three equivalent B(1) atoms. Br(1) is bonded to six equivalent Cs(1) atoms to form face-sharing BrCs6 octahedra. is represented by the CIF file [CIF]
data_Cs3B6H12Se4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.015
_cell_length_b   11.015
_cell_length_c   9.040
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   949.904
_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
  Cs  Cs0  1  0.693  0.847  0.750  1.0
  Cs  Cs1  1  0.153  0.847  0.750  1.0
  Cs  Cs2  1  0.153  0.307  0.750  1.0
  Cs  Cs3  1  0.307  0.153  0.250  1.0
  Cs  Cs4  1  0.847  0.153  0.250  1.0
  Cs  Cs5  1  0.847  0.693  0.250  1.0
  B  B6  1  0.767  0.233  0.889  1.0
  B  B7  1  0.767  0.534  0.889  1.0
  B  B8  1  0.466  0.233  0.889  1.0
  B  B9  1  0.233  0.767  0.389  1.0
  B  B10  1  0.233  0.466  0.389  1.0
  B  B11  1  0.534  0.767  0.389  1.0
  B  B12  1  0.568  0.432  0.583  1.0
  B  B13  1  0.568  0.135  0.583  1.0
  B  B14  1  0.865  0.432  0.583  1.0
  B  B15  1  0.432  0.568  0.083  1.0
  B  B16  1  0.432  0.865  0.083  1.0
  B  B17  1  0.135  0.568  0.083  1.0
  H  H18  1  0.703  0.112  0.930  1.0
  H  H19  1  0.888  0.590  0.930  1.0
  H  H20  1  0.410  0.297  0.930  1.0
  H  H21  1  0.888  0.297  0.930  1.0
  H  H22  1  0.410  0.112  0.930  1.0
  H  H23  1  0.703  0.590  0.930  1.0
  H  H24  1  0.297  0.888  0.430  1.0
  H  H25  1  0.112  0.410  0.430  1.0
  H  H26  1  0.590  0.703  0.430  1.0
  H  H27  1  0.112  0.703  0.430  1.0
  H  H28  1  0.590  0.888  0.430  1.0
  H  H29  1  0.297  0.410  0.430  1.0
  H  H30  1  0.507  0.493  0.621  1.0
  H  H31  1  0.507  0.013  0.621  1.0
  H  H32  1  0.987  0.493  0.621  1.0
  H  H33  1  0.493  0.507  0.121  1.0
  H  H34  1  0.493  0.987  0.121  1.0
  H  H35  1  0.013  0.507  0.121  1.0
  H  H36  1  0.578  0.422  0.451  1.0
  H  H37  1  0.578  0.155  0.451  1.0
  H  H38  1  0.845  0.422  0.451  1.0
  H  H39  1  0.422  0.578  0.951  1.0
  H  H40  1  0.422  0.845  0.951  1.0
  H  H41  1  0.155  0.578  0.951  1.0
  Se  Se42  1  0.772  0.228  0.660  1.0
  Se  Se43  1  0.772  0.544  0.660  1.0
  Se  Se44  1  0.456  0.228  0.660  1.0
  Se  Se45  1  0.228  0.772  0.160  1.0
  Se  Se46  1  0.228  0.456  0.160  1.0
  Se  Se47  1  0.544  0.772  0.160  1.0
  Se  Se48  1  0.667  0.333  0.978  1.0
  Se  Se49  1  0.333  0.667  0.478  1.0
  Br  Br50  1  0.000  0.000  0.496  1.0
  Br  Br51  1  0.000  0.000  0.996  1.0
[/CIF]
.