The material described by Cs(BBr)6 crystallizes in the trigonal R-3 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to three equivalent Br(1), three equivalent Br(3), and six equivalent Br(2) atoms to form distorted edge-sharing CsBr12 cuboctahedra. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to three equivalent Br(1) and six equivalent Br(4) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to one Br(3) atom. In the second B site, B(2) is bonded in a distorted single-bond geometry to one Br(2) atom. In the third B site, B(3) is bonded in a distorted single-bond geometry to one Br(4) atom. In the fourth B site, B(4) is bonded in a distorted single-bond geometry to one Br(1) atom. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), and one B(4) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to two equivalent Cs(1) and one B(2) atom. In the third Br site, Br(3) is bonded in a single-bond geometry to one Cs(1) and one B(1) atom. In the fourth Br site, Br(4) is bonded in a single-bond geometry to two equivalent Cs(2) and one B(3) atom. is represented by the CIF file [CIF]
data_Cs(BBr)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.033
_cell_length_b   17.033
_cell_length_c   17.033
_cell_angle_alpha   34.171
_cell_angle_beta   34.171
_cell_angle_gamma   34.171
_symmetry_Int_Tables_number   1
_cell_volume   1389.924
_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
  Cs  Cs0  1  0.373  0.373  0.373  1.0
  Cs  Cs1  1  0.791  0.791  0.791  1.0
  Cs  Cs2  1  0.209  0.209  0.209  1.0
  Cs  Cs3  1  0.627  0.627  0.627  1.0
  B  B4  1  0.916  0.120  0.048  1.0
  B  B5  1  0.813  0.140  0.027  1.0
  B  B6  1  0.679  0.446  0.356  1.0
  B  B7  1  0.140  0.027  0.813  1.0
  B  B8  1  0.644  0.321  0.554  1.0
  B  B9  1  0.084  0.880  0.952  1.0
  B  B10  1  0.321  0.554  0.644  1.0
  B  B11  1  0.502  0.557  0.357  1.0
  B  B12  1  0.027  0.813  0.140  1.0
  B  B13  1  0.356  0.679  0.446  1.0
  B  B14  1  0.554  0.644  0.321  1.0
  B  B15  1  0.973  0.187  0.860  1.0
  B  B16  1  0.187  0.860  0.973  1.0
  B  B17  1  0.952  0.084  0.880  1.0
  B  B18  1  0.048  0.916  0.120  1.0
  B  B19  1  0.860  0.973  0.187  1.0
  B  B20  1  0.880  0.952  0.084  1.0
  B  B21  1  0.443  0.643  0.498  1.0
  B  B22  1  0.557  0.357  0.502  1.0
  B  B23  1  0.446  0.356  0.679  1.0
  B  B24  1  0.498  0.443  0.643  1.0
  B  B25  1  0.357  0.502  0.557  1.0
  B  B26  1  0.120  0.048  0.916  1.0
  B  B27  1  0.643  0.498  0.443  1.0
  Br  Br28  1  0.806  0.498  0.377  1.0
  Br  Br29  1  0.377  0.806  0.498  1.0
  Br  Br30  1  0.056  0.597  0.300  1.0
  Br  Br31  1  0.181  0.742  0.897  1.0
  Br  Br32  1  0.812  0.119  0.616  1.0
  Br  Br33  1  0.742  0.897  0.181  1.0
  Br  Br34  1  0.498  0.377  0.806  1.0
  Br  Br35  1  0.881  0.384  0.188  1.0
  Br  Br36  1  0.700  0.944  0.403  1.0
  Br  Br37  1  0.258  0.103  0.819  1.0
  Br  Br38  1  0.403  0.700  0.944  1.0
  Br  Br39  1  0.502  0.623  0.194  1.0
  Br  Br40  1  0.188  0.881  0.384  1.0
  Br  Br41  1  0.103  0.819  0.258  1.0
  Br  Br42  1  0.119  0.616  0.812  1.0
  Br  Br43  1  0.616  0.812  0.119  1.0
  Br  Br44  1  0.897  0.181  0.742  1.0
  Br  Br45  1  0.819  0.258  0.103  1.0
  Br  Br46  1  0.194  0.502  0.623  1.0
  Br  Br47  1  0.300  0.056  0.597  1.0
  Br  Br48  1  0.623  0.194  0.502  1.0
  Br  Br49  1  0.944  0.403  0.700  1.0
  Br  Br50  1  0.384  0.188  0.881  1.0
  Br  Br51  1  0.597  0.300  0.056  1.0
[/CIF]
.
The material described by Cs(BBr)6 crystallizes in the trigonal R-3 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to three equivalent Br(1), three equivalent Br(3), and six equivalent Br(2) atoms to form distorted edge-sharing CsBr12 cuboctahedra. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to three equivalent Br(1) and six equivalent Br(4) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to one Br(3) atom. In the second B site, B(2) is bonded in a distorted single-bond geometry to one Br(2) atom. In the third B site, B(3) is bonded in a distorted single-bond geometry to one Br(4) atom. In the fourth B site, B(4) is bonded in a distorted single-bond geometry to one Br(1) atom. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), and one B(4) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to two equivalent Cs(1) and one B(2) atom. In the third Br site, Br(3) is bonded in a single-bond geometry to one Cs(1) and one B(1) atom. In the fourth Br site, Br(4) is bonded in a single-bond geometry to two equivalent Cs(2) and one B(3) atom. is represented by the CIF file [CIF]
data_Cs(BBr)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.033
_cell_length_b   17.033
_cell_length_c   17.033
_cell_angle_alpha   34.171
_cell_angle_beta   34.171
_cell_angle_gamma   34.171
_symmetry_Int_Tables_number   1
_cell_volume   1389.924
_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
  Cs  Cs0  1  0.373  0.373  0.373  1.0
  Cs  Cs1  1  0.791  0.791  0.791  1.0
  Cs  Cs2  1  0.209  0.209  0.209  1.0
  Cs  Cs3  1  0.627  0.627  0.627  1.0
  B  B4  1  0.916  0.120  0.048  1.0
  B  B5  1  0.813  0.140  0.027  1.0
  B  B6  1  0.679  0.446  0.356  1.0
  B  B7  1  0.140  0.027  0.813  1.0
  B  B8  1  0.644  0.321  0.554  1.0
  B  B9  1  0.084  0.880  0.952  1.0
  B  B10  1  0.321  0.554  0.644  1.0
  B  B11  1  0.502  0.557  0.357  1.0
  B  B12  1  0.027  0.813  0.140  1.0
  B  B13  1  0.356  0.679  0.446  1.0
  B  B14  1  0.554  0.644  0.321  1.0
  B  B15  1  0.973  0.187  0.860  1.0
  B  B16  1  0.187  0.860  0.973  1.0
  B  B17  1  0.952  0.084  0.880  1.0
  B  B18  1  0.048  0.916  0.120  1.0
  B  B19  1  0.860  0.973  0.187  1.0
  B  B20  1  0.880  0.952  0.084  1.0
  B  B21  1  0.443  0.643  0.498  1.0
  B  B22  1  0.557  0.357  0.502  1.0
  B  B23  1  0.446  0.356  0.679  1.0
  B  B24  1  0.498  0.443  0.643  1.0
  B  B25  1  0.357  0.502  0.557  1.0
  B  B26  1  0.120  0.048  0.916  1.0
  B  B27  1  0.643  0.498  0.443  1.0
  Br  Br28  1  0.806  0.498  0.377  1.0
  Br  Br29  1  0.377  0.806  0.498  1.0
  Br  Br30  1  0.056  0.597  0.300  1.0
  Br  Br31  1  0.181  0.742  0.897  1.0
  Br  Br32  1  0.812  0.119  0.616  1.0
  Br  Br33  1  0.742  0.897  0.181  1.0
  Br  Br34  1  0.498  0.377  0.806  1.0
  Br  Br35  1  0.881  0.384  0.188  1.0
  Br  Br36  1  0.700  0.944  0.403  1.0
  Br  Br37  1  0.258  0.103  0.819  1.0
  Br  Br38  1  0.403  0.700  0.944  1.0
  Br  Br39  1  0.502  0.623  0.194  1.0
  Br  Br40  1  0.188  0.881  0.384  1.0
  Br  Br41  1  0.103  0.819  0.258  1.0
  Br  Br42  1  0.119  0.616  0.812  1.0
  Br  Br43  1  0.616  0.812  0.119  1.0
  Br  Br44  1  0.897  0.181  0.742  1.0
  Br  Br45  1  0.819  0.258  0.103  1.0
  Br  Br46  1  0.194  0.502  0.623  1.0
  Br  Br47  1  0.300  0.056  0.597  1.0
  Br  Br48  1  0.623  0.194  0.502  1.0
  Br  Br49  1  0.944  0.403  0.700  1.0
  Br  Br50  1  0.384  0.188  0.881  1.0
  Br  Br51  1  0.597  0.300  0.056  1.0
[/CIF]
.