The material structure described by Cs2ScInCl6 crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Sc(1)Cl6 octahedra, and faces with four equivalent In(1)Cl6 octahedra. Sc(1) is bonded to six equivalent Cl(1) atoms to form ScCl6 octahedra that share corners with six equivalent In(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. In(1) is bonded to six equivalent Cl(1) atoms to form InCl6 octahedra that share corners with six equivalent Sc(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a 6-coordinate geometry to four equivalent Cs(1), one Sc(1), and one In(1) atom. is represented by the CIF file [CIF]
data_Cs2ScInCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.888
_cell_length_b   7.888
_cell_length_c   7.888
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   347.055
_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  0.750  0.750  0.750  1.0
  Cs  Cs1  1  0.250  0.250  0.250  1.0
  Sc  Sc2  1  0.000  0.000  0.000  1.0
  In  In3  1  0.500  0.500  0.500  1.0
  Cl  Cl4  1  0.775  0.225  0.225  1.0
  Cl  Cl5  1  0.225  0.225  0.775  1.0
  Cl  Cl6  1  0.225  0.775  0.775  1.0
  Cl  Cl7  1  0.225  0.775  0.225  1.0
  Cl  Cl8  1  0.775  0.225  0.775  1.0
  Cl  Cl9  1  0.775  0.775  0.225  1.0
[/CIF]
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The material structure described by Cs2ScInCl6 crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Sc(1)Cl6 octahedra, and faces with four equivalent In(1)Cl6 octahedra. Sc(1) is bonded to six equivalent Cl(1) atoms to form ScCl6 octahedra that share corners with six equivalent In(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. In(1) is bonded to six equivalent Cl(1) atoms to form InCl6 octahedra that share corners with six equivalent Sc(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a 6-coordinate geometry to four equivalent Cs(1), one Sc(1), and one In(1) atom. is represented by the CIF file [CIF]
data_Cs2ScInCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.888
_cell_length_b   7.888
_cell_length_c   7.888
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   347.055
_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  0.750  0.750  0.750  1.0
  Cs  Cs1  1  0.250  0.250  0.250  1.0
  Sc  Sc2  1  0.000  0.000  0.000  1.0
  In  In3  1  0.500  0.500  0.500  1.0
  Cl  Cl4  1  0.775  0.225  0.225  1.0
  Cl  Cl5  1  0.225  0.225  0.775  1.0
  Cl  Cl6  1  0.225  0.775  0.775  1.0
  Cl  Cl7  1  0.225  0.775  0.225  1.0
  Cl  Cl8  1  0.775  0.225  0.775  1.0
  Cl  Cl9  1  0.775  0.775  0.225  1.0
[/CIF]
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