The material described by CsSbCl6 crystallizes in the monoclinic Cc space group. Cs(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), two equivalent Cl(3), two equivalent Cl(4), two equivalent Cl(5), and two equivalent Cl(6) atoms to form CsCl12 cuboctahedra that share corners with four equivalent Cs(1)Cl12 cuboctahedra, corners with two equivalent Sb(1)Cl6 octahedra, edges with four equivalent Cs(1)Cl12 cuboctahedra, edges with two equivalent Sb(1)Cl6 octahedra, and faces with two equivalent Sb(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 48°. Sb(1) is bonded to one Cl(1), one Cl(2), one Cl(3), one Cl(4), one Cl(5), and one Cl(6) atom to form SbCl6 octahedra that share corners with two equivalent Cs(1)Cl12 cuboctahedra, edges with two equivalent Cs(1)Cl12 cuboctahedra, and faces with two equivalent Cs(1)Cl12 cuboctahedra. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom. In the fourth Cl site, Cl(4) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom. In the fifth Cl site, Cl(5) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom. In the sixth Cl site, Cl(6) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom. is represented by the CIF card [CIF]
data_CsSbCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.550
_cell_length_b   6.999
_cell_length_c   12.496
_cell_angle_alpha   101.102
_cell_angle_beta   90.000
_cell_angle_gamma   117.900
_symmetry_Int_Tables_number   1
_cell_volume   494.067
_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  0.129  0.500  0.001  1.0
  Cs  Cs1  1  0.371  0.500  0.501  1.0
  Sb  Sb2  1  0.249  0.999  0.751  1.0
  Sb  Sb3  1  0.750  0.999  0.251  1.0
  Cl  Cl4  1  0.546  0.342  0.859  1.0
  Cl  Cl5  1  0.797  0.342  0.359  1.0
  Cl  Cl6  1  0.618  0.072  0.092  1.0
  Cl  Cl7  1  0.952  0.655  0.643  1.0
  Cl  Cl8  1  0.453  0.072  0.592  1.0
  Cl  Cl9  1  0.883  0.926  0.409  1.0
  Cl  Cl10  1  0.142  0.187  0.209  1.0
  Cl  Cl11  1  0.045  0.187  0.709  1.0
  Cl  Cl12  1  0.358  0.811  0.293  1.0
  Cl  Cl13  1  0.044  0.926  0.909  1.0
  Cl  Cl14  1  0.453  0.811  0.793  1.0
  Cl  Cl15  1  0.704  0.655  0.143  1.0
[/CIF]
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The material described by CsSbCl6 crystallizes in the monoclinic Cc space group. Cs(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), two equivalent Cl(3), two equivalent Cl(4), two equivalent Cl(5), and two equivalent Cl(6) atoms to form CsCl12 cuboctahedra that share corners with four equivalent Cs(1)Cl12 cuboctahedra, corners with two equivalent Sb(1)Cl6 octahedra, edges with four equivalent Cs(1)Cl12 cuboctahedra, edges with two equivalent Sb(1)Cl6 octahedra, and faces with two equivalent Sb(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 48°. Sb(1) is bonded to one Cl(1), one Cl(2), one Cl(3), one Cl(4), one Cl(5), and one Cl(6) atom to form SbCl6 octahedra that share corners with two equivalent Cs(1)Cl12 cuboctahedra, edges with two equivalent Cs(1)Cl12 cuboctahedra, and faces with two equivalent Cs(1)Cl12 cuboctahedra. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom. In the fourth Cl site, Cl(4) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom. In the fifth Cl site, Cl(5) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom. In the sixth Cl site, Cl(6) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom. is represented by the CIF card [CIF]
data_CsSbCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.550
_cell_length_b   6.999
_cell_length_c   12.496
_cell_angle_alpha   101.102
_cell_angle_beta   90.000
_cell_angle_gamma   117.900
_symmetry_Int_Tables_number   1
_cell_volume   494.067
_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  0.129  0.500  0.001  1.0
  Cs  Cs1  1  0.371  0.500  0.501  1.0
  Sb  Sb2  1  0.249  0.999  0.751  1.0
  Sb  Sb3  1  0.750  0.999  0.251  1.0
  Cl  Cl4  1  0.546  0.342  0.859  1.0
  Cl  Cl5  1  0.797  0.342  0.359  1.0
  Cl  Cl6  1  0.618  0.072  0.092  1.0
  Cl  Cl7  1  0.952  0.655  0.643  1.0
  Cl  Cl8  1  0.453  0.072  0.592  1.0
  Cl  Cl9  1  0.883  0.926  0.409  1.0
  Cl  Cl10  1  0.142  0.187  0.209  1.0
  Cl  Cl11  1  0.045  0.187  0.709  1.0
  Cl  Cl12  1  0.358  0.811  0.293  1.0
  Cl  Cl13  1  0.044  0.926  0.909  1.0
  Cl  Cl14  1  0.453  0.811  0.793  1.0
  Cl  Cl15  1  0.704  0.655  0.143  1.0
[/CIF]
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