The crystal structure described by Cs(BI)6 crystallizes in the trigonal R-3 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to three equivalent I(2) and three equivalent I(4) atoms. In the second Cs site, Cs(2) is bonded to three equivalent I(1), three equivalent I(2), and six equivalent I(3) atoms to form distorted edge-sharing CsI12 cuboctahedra. There are four inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to two equivalent B(1), three equivalent B(4), and one I(2) atom. In the second B site, B(2) is bonded in a distorted single-bond geometry to two equivalent B(2), three equivalent B(3), and one I(3) atom. In the third B site, B(3) is bonded in a distorted single-bond geometry to two equivalent B(3), three equivalent B(2), and one I(1) atom. In the fourth B site, B(4) is bonded in a distorted single-bond geometry to two equivalent B(4), three equivalent B(1), and one I(4) atom. There are four inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one Cs(2) and one B(3) atom. In the second I site, I(2) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), and one B(1) atom. In the third I site, I(3) is bonded in a distorted single-bond geometry to two equivalent Cs(2) and one B(2) atom. In the fourth I site, I(4) is bonded in a distorted single-bond geometry to one Cs(1) and one B(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs(BI)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   18.257
_cell_length_b   18.257
_cell_length_c   18.257
_cell_angle_alpha   34.301
_cell_angle_beta   34.301
_cell_angle_gamma   34.301
_symmetry_Int_Tables_number   1
_cell_volume   1723.522
_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  0.210  0.210  0.210  1.0
  Cs  Cs1  1  0.627  0.627  0.627  1.0
  Cs  Cs2  1  0.790  0.790  0.790  1.0
  Cs  Cs3  1  0.373  0.373  0.373  1.0
  B  B4  1  0.450  0.635  0.495  1.0
  B  B5  1  0.826  0.131  0.024  1.0
  B  B6  1  0.174  0.869  0.976  1.0
  B  B7  1  0.365  0.505  0.550  1.0
  B  B8  1  0.505  0.550  0.365  1.0
  B  B9  1  0.888  0.955  0.078  1.0
  B  B10  1  0.495  0.450  0.635  1.0
  B  B11  1  0.331  0.557  0.630  1.0
  B  B12  1  0.955  0.078  0.888  1.0
  B  B13  1  0.630  0.331  0.557  1.0
  B  B14  1  0.869  0.976  0.174  1.0
  B  B15  1  0.922  0.112  0.045  1.0
  B  B16  1  0.443  0.370  0.669  1.0
  B  B17  1  0.370  0.669  0.443  1.0
  B  B18  1  0.635  0.495  0.450  1.0
  B  B19  1  0.024  0.826  0.131  1.0
  B  B20  1  0.078  0.888  0.955  1.0
  B  B21  1  0.557  0.630  0.331  1.0
  B  B22  1  0.045  0.922  0.112  1.0
  B  B23  1  0.976  0.174  0.869  1.0
  B  B24  1  0.112  0.045  0.922  1.0
  B  B25  1  0.131  0.024  0.826  1.0
  B  B26  1  0.550  0.365  0.505  1.0
  B  B27  1  0.669  0.443  0.370  1.0
  I  I28  1  0.899  0.177  0.744  1.0
  I  I29  1  0.510  0.616  0.194  1.0
  I  I30  1  0.298  0.055  0.602  1.0
  I  I31  1  0.118  0.629  0.799  1.0
  I  I32  1  0.384  0.806  0.490  1.0
  I  I33  1  0.945  0.398  0.702  1.0
  I  I34  1  0.101  0.823  0.256  1.0
  I  I35  1  0.256  0.101  0.823  1.0
  I  I36  1  0.702  0.945  0.398  1.0
  I  I37  1  0.744  0.899  0.177  1.0
  I  I38  1  0.882  0.371  0.201  1.0
  I  I39  1  0.055  0.602  0.298  1.0
  I  I40  1  0.602  0.298  0.055  1.0
  I  I41  1  0.490  0.384  0.806  1.0
  I  I42  1  0.177  0.744  0.899  1.0
  I  I43  1  0.823  0.256  0.101  1.0
  I  I44  1  0.799  0.118  0.629  1.0
  I  I45  1  0.194  0.510  0.616  1.0
  I  I46  1  0.806  0.490  0.384  1.0
  I  I47  1  0.629  0.799  0.118  1.0
  I  I48  1  0.201  0.882  0.371  1.0
  I  I49  1  0.371  0.201  0.882  1.0
  I  I50  1  0.398  0.702  0.945  1.0
  I  I51  1  0.616  0.194  0.510  1.0
[/CIF]
.
The crystal structure described by Cs(BI)6 crystallizes in the trigonal R-3 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to three equivalent I(2) and three equivalent I(4) atoms. In the second Cs site, Cs(2) is bonded to three equivalent I(1), three equivalent I(2), and six equivalent I(3) atoms to form distorted edge-sharing CsI12 cuboctahedra. There are four inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to two equivalent B(1), three equivalent B(4), and one I(2) atom. In the second B site, B(2) is bonded in a distorted single-bond geometry to two equivalent B(2), three equivalent B(3), and one I(3) atom. In the third B site, B(3) is bonded in a distorted single-bond geometry to two equivalent B(3), three equivalent B(2), and one I(1) atom. In the fourth B site, B(4) is bonded in a distorted single-bond geometry to two equivalent B(4), three equivalent B(1), and one I(4) atom. There are four inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one Cs(2) and one B(3) atom. In the second I site, I(2) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), and one B(1) atom. In the third I site, I(3) is bonded in a distorted single-bond geometry to two equivalent Cs(2) and one B(2) atom. In the fourth I site, I(4) is bonded in a distorted single-bond geometry to one Cs(1) and one B(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs(BI)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   18.257
_cell_length_b   18.257
_cell_length_c   18.257
_cell_angle_alpha   34.301
_cell_angle_beta   34.301
_cell_angle_gamma   34.301
_symmetry_Int_Tables_number   1
_cell_volume   1723.522
_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  0.210  0.210  0.210  1.0
  Cs  Cs1  1  0.627  0.627  0.627  1.0
  Cs  Cs2  1  0.790  0.790  0.790  1.0
  Cs  Cs3  1  0.373  0.373  0.373  1.0
  B  B4  1  0.450  0.635  0.495  1.0
  B  B5  1  0.826  0.131  0.024  1.0
  B  B6  1  0.174  0.869  0.976  1.0
  B  B7  1  0.365  0.505  0.550  1.0
  B  B8  1  0.505  0.550  0.365  1.0
  B  B9  1  0.888  0.955  0.078  1.0
  B  B10  1  0.495  0.450  0.635  1.0
  B  B11  1  0.331  0.557  0.630  1.0
  B  B12  1  0.955  0.078  0.888  1.0
  B  B13  1  0.630  0.331  0.557  1.0
  B  B14  1  0.869  0.976  0.174  1.0
  B  B15  1  0.922  0.112  0.045  1.0
  B  B16  1  0.443  0.370  0.669  1.0
  B  B17  1  0.370  0.669  0.443  1.0
  B  B18  1  0.635  0.495  0.450  1.0
  B  B19  1  0.024  0.826  0.131  1.0
  B  B20  1  0.078  0.888  0.955  1.0
  B  B21  1  0.557  0.630  0.331  1.0
  B  B22  1  0.045  0.922  0.112  1.0
  B  B23  1  0.976  0.174  0.869  1.0
  B  B24  1  0.112  0.045  0.922  1.0
  B  B25  1  0.131  0.024  0.826  1.0
  B  B26  1  0.550  0.365  0.505  1.0
  B  B27  1  0.669  0.443  0.370  1.0
  I  I28  1  0.899  0.177  0.744  1.0
  I  I29  1  0.510  0.616  0.194  1.0
  I  I30  1  0.298  0.055  0.602  1.0
  I  I31  1  0.118  0.629  0.799  1.0
  I  I32  1  0.384  0.806  0.490  1.0
  I  I33  1  0.945  0.398  0.702  1.0
  I  I34  1  0.101  0.823  0.256  1.0
  I  I35  1  0.256  0.101  0.823  1.0
  I  I36  1  0.702  0.945  0.398  1.0
  I  I37  1  0.744  0.899  0.177  1.0
  I  I38  1  0.882  0.371  0.201  1.0
  I  I39  1  0.055  0.602  0.298  1.0
  I  I40  1  0.602  0.298  0.055  1.0
  I  I41  1  0.490  0.384  0.806  1.0
  I  I42  1  0.177  0.744  0.899  1.0
  I  I43  1  0.823  0.256  0.101  1.0
  I  I44  1  0.799  0.118  0.629  1.0
  I  I45  1  0.194  0.510  0.616  1.0
  I  I46  1  0.806  0.490  0.384  1.0
  I  I47  1  0.629  0.799  0.118  1.0
  I  I48  1  0.201  0.882  0.371  1.0
  I  I49  1  0.371  0.201  0.882  1.0
  I  I50  1  0.398  0.702  0.945  1.0
  I  I51  1  0.616  0.194  0.510  1.0
[/CIF]
.