The crystal structure described by Cs3YCl6 crystallizes in the cubic Fm-3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to twelve equivalent Cl(1) 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 four equivalent Cs(2)Cl6 octahedra, and faces with four equivalent Y(1)Cl6 octahedra. In the second Cs site, Cs(2) is bonded to six equivalent Cl(1) atoms to form CsCl6 octahedra that share corners with six equivalent Y(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Y(1) is bonded to six equivalent Cl(1) atoms to form YCl6 octahedra that share corners with six equivalent Cs(2)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a linear geometry to one Cs(2), four equivalent Cs(1), and one Y(1) atom. is represented by the CIF card [CIF]
data_Cs3YCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.390
_cell_length_b   8.390
_cell_length_c   8.390
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   417.671
_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
  Cs  Cs2  1  0.500  0.500  0.500  1.0
  Y  Y3  1  0.000  0.000  0.000  1.0
  Cl  Cl4  1  0.777  0.223  0.223  1.0
  Cl  Cl5  1  0.223  0.223  0.777  1.0
  Cl  Cl6  1  0.223  0.777  0.777  1.0
  Cl  Cl7  1  0.223  0.777  0.223  1.0
  Cl  Cl8  1  0.777  0.223  0.777  1.0
  Cl  Cl9  1  0.777  0.777  0.223  1.0
[/CIF]
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The crystal structure described by Cs3YCl6 crystallizes in the cubic Fm-3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to twelve equivalent Cl(1) 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 four equivalent Cs(2)Cl6 octahedra, and faces with four equivalent Y(1)Cl6 octahedra. In the second Cs site, Cs(2) is bonded to six equivalent Cl(1) atoms to form CsCl6 octahedra that share corners with six equivalent Y(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Y(1) is bonded to six equivalent Cl(1) atoms to form YCl6 octahedra that share corners with six equivalent Cs(2)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a linear geometry to one Cs(2), four equivalent Cs(1), and one Y(1) atom. is represented by the CIF card [CIF]
data_Cs3YCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.390
_cell_length_b   8.390
_cell_length_c   8.390
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   417.671
_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
  Cs  Cs2  1  0.500  0.500  0.500  1.0
  Y  Y3  1  0.000  0.000  0.000  1.0
  Cl  Cl4  1  0.777  0.223  0.223  1.0
  Cl  Cl5  1  0.223  0.223  0.777  1.0
  Cl  Cl6  1  0.223  0.777  0.777  1.0
  Cl  Cl7  1  0.223  0.777  0.223  1.0
  Cl  Cl8  1  0.777  0.223  0.777  1.0
  Cl  Cl9  1  0.777  0.777  0.223  1.0
[/CIF]
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