The material structure described by Cs4TlSbCl12 crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), four equivalent Cl(3), and four equivalent Cl(4) atoms to form distorted CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, faces with two equivalent Tl(1)Cl6 octahedra, and faces with two equivalent Sb(1)Cl6 octahedra. Tl(1) is bonded to two equivalent Cl(1) and four equivalent Cl(4) atoms to form TlCl6 octahedra that share faces with eight equivalent Cs(1)Cl12 cuboctahedra. Sb(1) is bonded to two equivalent Cl(2) and four equivalent Cl(3) atoms to form SbCl6 octahedra that share faces with eight equivalent Cs(1)Cl12 cuboctahedra. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Tl(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Sb(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to four equivalent Cs(1) and one Sb(1) atom. In the fourth Cl site, Cl(4) is bonded to four equivalent Cs(1) and one Tl(1) atom to form a mixture of distorted edge, corner, and face-sharing ClCs4Tl square pyramids. is represented by the CIF card [CIF]
data_Cs4TlSbCl12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.657
_cell_length_b   7.657
_cell_length_c   10.630
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   623.185
_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  0.500  0.000  0.777  1.0
  Cs  Cs1  1  0.000  0.500  0.223  1.0
  Cs  Cs2  1  0.500  0.000  0.223  1.0
  Cs  Cs3  1  0.000  0.500  0.777  1.0
  Tl  Tl4  1  0.000  0.000  0.000  1.0
  Sb  Sb5  1  0.500  0.500  0.500  1.0
  Cl  Cl6  1  0.000  0.000  0.752  1.0
  Cl  Cl7  1  0.500  0.500  0.273  1.0
  Cl  Cl8  1  0.723  0.723  0.500  1.0
  Cl  Cl9  1  0.244  0.244  0.000  1.0
  Cl  Cl10  1  0.723  0.277  0.500  1.0
  Cl  Cl11  1  0.244  0.756  0.000  1.0
  Cl  Cl12  1  0.000  0.000  0.248  1.0
  Cl  Cl13  1  0.500  0.500  0.727  1.0
  Cl  Cl14  1  0.277  0.277  0.500  1.0
  Cl  Cl15  1  0.756  0.756  0.000  1.0
  Cl  Cl16  1  0.277  0.723  0.500  1.0
  Cl  Cl17  1  0.756  0.244  0.000  1.0
[/CIF]
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The material structure described by Cs4TlSbCl12 crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), four equivalent Cl(3), and four equivalent Cl(4) atoms to form distorted CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, faces with two equivalent Tl(1)Cl6 octahedra, and faces with two equivalent Sb(1)Cl6 octahedra. Tl(1) is bonded to two equivalent Cl(1) and four equivalent Cl(4) atoms to form TlCl6 octahedra that share faces with eight equivalent Cs(1)Cl12 cuboctahedra. Sb(1) is bonded to two equivalent Cl(2) and four equivalent Cl(3) atoms to form SbCl6 octahedra that share faces with eight equivalent Cs(1)Cl12 cuboctahedra. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Tl(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Sb(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to four equivalent Cs(1) and one Sb(1) atom. In the fourth Cl site, Cl(4) is bonded to four equivalent Cs(1) and one Tl(1) atom to form a mixture of distorted edge, corner, and face-sharing ClCs4Tl square pyramids. is represented by the CIF card [CIF]
data_Cs4TlSbCl12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.657
_cell_length_b   7.657
_cell_length_c   10.630
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   623.185
_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  0.500  0.000  0.777  1.0
  Cs  Cs1  1  0.000  0.500  0.223  1.0
  Cs  Cs2  1  0.500  0.000  0.223  1.0
  Cs  Cs3  1  0.000  0.500  0.777  1.0
  Tl  Tl4  1  0.000  0.000  0.000  1.0
  Sb  Sb5  1  0.500  0.500  0.500  1.0
  Cl  Cl6  1  0.000  0.000  0.752  1.0
  Cl  Cl7  1  0.500  0.500  0.273  1.0
  Cl  Cl8  1  0.723  0.723  0.500  1.0
  Cl  Cl9  1  0.244  0.244  0.000  1.0
  Cl  Cl10  1  0.723  0.277  0.500  1.0
  Cl  Cl11  1  0.244  0.756  0.000  1.0
  Cl  Cl12  1  0.000  0.000  0.248  1.0
  Cl  Cl13  1  0.500  0.500  0.727  1.0
  Cl  Cl14  1  0.277  0.277  0.500  1.0
  Cl  Cl15  1  0.756  0.756  0.000  1.0
  Cl  Cl16  1  0.277  0.723  0.500  1.0
  Cl  Cl17  1  0.756  0.244  0.000  1.0
[/CIF]
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