The crystal structure described by Cs3B12H12Cl crystallizes in the trigonal R-3m space group. Cs(1) is bonded to four equivalent H(2), six equivalent H(1), and two equivalent Cl(1) atoms to form a mixture of distorted corner and face-sharing CsH10Cl2 cuboctahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one H(1) atom. In the second B site, B(2) is bonded in a single-bond geometry to one H(2) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to three equivalent Cs(1) and one B(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to two equivalent Cs(1) and one B(2) atom. Cl(1) is bonded to six equivalent Cs(1) atoms to form corner-sharing ClCs6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Cs3B12H12Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.270
_cell_length_b   7.270
_cell_length_c   7.270
_cell_angle_alpha   92.652
_cell_angle_beta   92.652
_cell_angle_gamma   92.652
_symmetry_Int_Tables_number   1
_cell_volume   383.019
_cell_formula_units_Z   1
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  0.000  0.500  0.500  1.0
  Cs  Cs1  1  0.500  0.000  0.500  1.0
  Cs  Cs2  1  0.500  0.500  0.000  1.0
  B  B3  1  0.118  0.844  0.118  1.0
  B  B4  1  0.882  0.156  0.882  1.0
  B  B5  1  0.156  0.882  0.882  1.0
  B  B6  1  0.882  0.882  0.156  1.0
  B  B7  1  0.056  0.056  0.225  1.0
  B  B8  1  0.225  0.056  0.056  1.0
  B  B9  1  0.056  0.225  0.056  1.0
  B  B10  1  0.944  0.775  0.944  1.0
  B  B11  1  0.944  0.944  0.775  1.0
  B  B12  1  0.775  0.944  0.944  1.0
  B  B13  1  0.118  0.118  0.844  1.0
  B  B14  1  0.844  0.118  0.118  1.0
  H  H15  1  0.797  0.797  0.266  1.0
  H  H16  1  0.266  0.797  0.797  1.0
  H  H17  1  0.797  0.266  0.797  1.0
  H  H18  1  0.203  0.734  0.203  1.0
  H  H19  1  0.905  0.905  0.615  1.0
  H  H20  1  0.615  0.905  0.905  1.0
  H  H21  1  0.905  0.615  0.905  1.0
  H  H22  1  0.095  0.385  0.095  1.0
  H  H23  1  0.095  0.095  0.385  1.0
  H  H24  1  0.385  0.095  0.095  1.0
  H  H25  1  0.203  0.203  0.734  1.0
  H  H26  1  0.734  0.203  0.203  1.0
  Cl  Cl27  1  0.500  0.500  0.500  1.0
[/CIF]
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The crystal structure described by Cs3B12H12Cl crystallizes in the trigonal R-3m space group. Cs(1) is bonded to four equivalent H(2), six equivalent H(1), and two equivalent Cl(1) atoms to form a mixture of distorted corner and face-sharing CsH10Cl2 cuboctahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one H(1) atom. In the second B site, B(2) is bonded in a single-bond geometry to one H(2) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to three equivalent Cs(1) and one B(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to two equivalent Cs(1) and one B(2) atom. Cl(1) is bonded to six equivalent Cs(1) atoms to form corner-sharing ClCs6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Cs3B12H12Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.270
_cell_length_b   7.270
_cell_length_c   7.270
_cell_angle_alpha   92.652
_cell_angle_beta   92.652
_cell_angle_gamma   92.652
_symmetry_Int_Tables_number   1
_cell_volume   383.019
_cell_formula_units_Z   1
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  0.000  0.500  0.500  1.0
  Cs  Cs1  1  0.500  0.000  0.500  1.0
  Cs  Cs2  1  0.500  0.500  0.000  1.0
  B  B3  1  0.118  0.844  0.118  1.0
  B  B4  1  0.882  0.156  0.882  1.0
  B  B5  1  0.156  0.882  0.882  1.0
  B  B6  1  0.882  0.882  0.156  1.0
  B  B7  1  0.056  0.056  0.225  1.0
  B  B8  1  0.225  0.056  0.056  1.0
  B  B9  1  0.056  0.225  0.056  1.0
  B  B10  1  0.944  0.775  0.944  1.0
  B  B11  1  0.944  0.944  0.775  1.0
  B  B12  1  0.775  0.944  0.944  1.0
  B  B13  1  0.118  0.118  0.844  1.0
  B  B14  1  0.844  0.118  0.118  1.0
  H  H15  1  0.797  0.797  0.266  1.0
  H  H16  1  0.266  0.797  0.797  1.0
  H  H17  1  0.797  0.266  0.797  1.0
  H  H18  1  0.203  0.734  0.203  1.0
  H  H19  1  0.905  0.905  0.615  1.0
  H  H20  1  0.615  0.905  0.905  1.0
  H  H21  1  0.905  0.615  0.905  1.0
  H  H22  1  0.095  0.385  0.095  1.0
  H  H23  1  0.095  0.095  0.385  1.0
  H  H24  1  0.385  0.095  0.095  1.0
  H  H25  1  0.203  0.203  0.734  1.0
  H  H26  1  0.734  0.203  0.203  1.0
  Cl  Cl27  1  0.500  0.500  0.500  1.0
[/CIF]
.