The compound described by Cs(BCl)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 9-coordinate geometry to three equivalent Cl(4) and six equivalent Cl(1) atoms. In the second Cs site, Cs(2) is bonded to three equivalent Cl(3), three equivalent Cl(4), and six equivalent Cl(2) atoms to form distorted edge-sharing CsCl12 cuboctahedra. There are four inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one Cl(1) atom. In the second B site, B(2) is bonded in a single-bond geometry to one Cl(3) atom. In the third B site, B(3) is bonded in a single-bond geometry to one Cl(4) atom. In the fourth B site, B(4) is bonded in a single-bond geometry to one Cl(2) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to two equivalent Cs(1) and one B(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to two equivalent Cs(2) and one B(4) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Cs(2) and one B(2) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one Cs(1), one Cs(2), and one B(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs(BCl)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.442
_cell_length_b   16.442
_cell_length_c   16.442
_cell_angle_alpha   34.475
_cell_angle_beta   34.475
_cell_angle_gamma   34.475
_symmetry_Int_Tables_number   1
_cell_volume   1270.453
_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  0.208  0.208  0.208  1.0
  Cs  Cs1  1  0.373  0.373  0.373  1.0
  Cs  Cs2  1  0.627  0.627  0.627  1.0
  Cs  Cs3  1  0.792  0.792  0.792  1.0
  B  B4  1  0.348  0.448  0.683  1.0
  B  B5  1  0.652  0.552  0.317  1.0
  B  B6  1  0.125  0.915  0.048  1.0
  B  B7  1  0.560  0.499  0.353  1.0
  B  B8  1  0.915  0.048  0.125  1.0
  B  B9  1  0.499  0.353  0.560  1.0
  B  B10  1  0.647  0.440  0.501  1.0
  B  B11  1  0.024  0.147  0.809  1.0
  B  B12  1  0.147  0.809  0.024  1.0
  B  B13  1  0.501  0.647  0.440  1.0
  B  B14  1  0.683  0.348  0.448  1.0
  B  B15  1  0.048  0.125  0.915  1.0
  B  B16  1  0.353  0.560  0.499  1.0
  B  B17  1  0.976  0.853  0.191  1.0
  B  B18  1  0.875  0.085  0.952  1.0
  B  B19  1  0.552  0.317  0.652  1.0
  B  B20  1  0.809  0.024  0.147  1.0
  B  B21  1  0.085  0.952  0.875  1.0
  B  B22  1  0.952  0.875  0.085  1.0
  B  B23  1  0.853  0.191  0.976  1.0
  B  B24  1  0.317  0.652  0.552  1.0
  B  B25  1  0.440  0.501  0.647  1.0
  B  B26  1  0.448  0.683  0.348  1.0
  B  B27  1  0.191  0.976  0.853  1.0
  Cl  Cl28  1  0.874  0.187  0.394  1.0
  Cl  Cl29  1  0.049  0.301  0.606  1.0
  Cl  Cl30  1  0.394  0.874  0.187  1.0
  Cl  Cl31  1  0.606  0.126  0.813  1.0
  Cl  Cl32  1  0.394  0.951  0.699  1.0
  Cl  Cl33  1  0.824  0.098  0.258  1.0
  Cl  Cl34  1  0.606  0.049  0.301  1.0
  Cl  Cl35  1  0.502  0.803  0.376  1.0
  Cl  Cl36  1  0.951  0.699  0.394  1.0
  Cl  Cl37  1  0.498  0.197  0.624  1.0
  Cl  Cl38  1  0.742  0.176  0.902  1.0
  Cl  Cl39  1  0.176  0.902  0.742  1.0
  Cl  Cl40  1  0.187  0.394  0.874  1.0
  Cl  Cl41  1  0.376  0.502  0.803  1.0
  Cl  Cl42  1  0.902  0.742  0.176  1.0
  Cl  Cl43  1  0.624  0.498  0.197  1.0
  Cl  Cl44  1  0.699  0.394  0.951  1.0
  Cl  Cl45  1  0.803  0.376  0.502  1.0
  Cl  Cl46  1  0.258  0.824  0.098  1.0
  Cl  Cl47  1  0.098  0.258  0.824  1.0
  Cl  Cl48  1  0.126  0.813  0.606  1.0
  Cl  Cl49  1  0.197  0.624  0.498  1.0
  Cl  Cl50  1  0.301  0.606  0.049  1.0
  Cl  Cl51  1  0.813  0.606  0.126  1.0
[/CIF]
.
The compound described by Cs(BCl)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 9-coordinate geometry to three equivalent Cl(4) and six equivalent Cl(1) atoms. In the second Cs site, Cs(2) is bonded to three equivalent Cl(3), three equivalent Cl(4), and six equivalent Cl(2) atoms to form distorted edge-sharing CsCl12 cuboctahedra. There are four inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one Cl(1) atom. In the second B site, B(2) is bonded in a single-bond geometry to one Cl(3) atom. In the third B site, B(3) is bonded in a single-bond geometry to one Cl(4) atom. In the fourth B site, B(4) is bonded in a single-bond geometry to one Cl(2) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to two equivalent Cs(1) and one B(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to two equivalent Cs(2) and one B(4) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Cs(2) and one B(2) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one Cs(1), one Cs(2), and one B(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs(BCl)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.442
_cell_length_b   16.442
_cell_length_c   16.442
_cell_angle_alpha   34.475
_cell_angle_beta   34.475
_cell_angle_gamma   34.475
_symmetry_Int_Tables_number   1
_cell_volume   1270.453
_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  0.208  0.208  0.208  1.0
  Cs  Cs1  1  0.373  0.373  0.373  1.0
  Cs  Cs2  1  0.627  0.627  0.627  1.0
  Cs  Cs3  1  0.792  0.792  0.792  1.0
  B  B4  1  0.348  0.448  0.683  1.0
  B  B5  1  0.652  0.552  0.317  1.0
  B  B6  1  0.125  0.915  0.048  1.0
  B  B7  1  0.560  0.499  0.353  1.0
  B  B8  1  0.915  0.048  0.125  1.0
  B  B9  1  0.499  0.353  0.560  1.0
  B  B10  1  0.647  0.440  0.501  1.0
  B  B11  1  0.024  0.147  0.809  1.0
  B  B12  1  0.147  0.809  0.024  1.0
  B  B13  1  0.501  0.647  0.440  1.0
  B  B14  1  0.683  0.348  0.448  1.0
  B  B15  1  0.048  0.125  0.915  1.0
  B  B16  1  0.353  0.560  0.499  1.0
  B  B17  1  0.976  0.853  0.191  1.0
  B  B18  1  0.875  0.085  0.952  1.0
  B  B19  1  0.552  0.317  0.652  1.0
  B  B20  1  0.809  0.024  0.147  1.0
  B  B21  1  0.085  0.952  0.875  1.0
  B  B22  1  0.952  0.875  0.085  1.0
  B  B23  1  0.853  0.191  0.976  1.0
  B  B24  1  0.317  0.652  0.552  1.0
  B  B25  1  0.440  0.501  0.647  1.0
  B  B26  1  0.448  0.683  0.348  1.0
  B  B27  1  0.191  0.976  0.853  1.0
  Cl  Cl28  1  0.874  0.187  0.394  1.0
  Cl  Cl29  1  0.049  0.301  0.606  1.0
  Cl  Cl30  1  0.394  0.874  0.187  1.0
  Cl  Cl31  1  0.606  0.126  0.813  1.0
  Cl  Cl32  1  0.394  0.951  0.699  1.0
  Cl  Cl33  1  0.824  0.098  0.258  1.0
  Cl  Cl34  1  0.606  0.049  0.301  1.0
  Cl  Cl35  1  0.502  0.803  0.376  1.0
  Cl  Cl36  1  0.951  0.699  0.394  1.0
  Cl  Cl37  1  0.498  0.197  0.624  1.0
  Cl  Cl38  1  0.742  0.176  0.902  1.0
  Cl  Cl39  1  0.176  0.902  0.742  1.0
  Cl  Cl40  1  0.187  0.394  0.874  1.0
  Cl  Cl41  1  0.376  0.502  0.803  1.0
  Cl  Cl42  1  0.902  0.742  0.176  1.0
  Cl  Cl43  1  0.624  0.498  0.197  1.0
  Cl  Cl44  1  0.699  0.394  0.951  1.0
  Cl  Cl45  1  0.803  0.376  0.502  1.0
  Cl  Cl46  1  0.258  0.824  0.098  1.0
  Cl  Cl47  1  0.098  0.258  0.824  1.0
  Cl  Cl48  1  0.126  0.813  0.606  1.0
  Cl  Cl49  1  0.197  0.624  0.498  1.0
  Cl  Cl50  1  0.301  0.606  0.049  1.0
  Cl  Cl51  1  0.813  0.606  0.126  1.0
[/CIF]
.