The crystal structure described by CsScCl3 crystallizes in the hexagonal P6_3/mmc space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, corners with six equivalent Sc(1)Cl6 octahedra, faces with eight equivalent Cs(1)Cl12 cuboctahedra, and faces with six equivalent Sc(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 18°. Sc(1) is bonded to six equivalent Cl(1) atoms to form ScCl6 octahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with two equivalent Sc(1)Cl6 octahedra. Cl(1) is bonded to four equivalent Cs(1) and two equivalent Sc(1) atoms to form a mixture of distorted face, edge, and corner-sharing ClCs4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 0-73°. is represented by the CIF card [CIF]
data_CsScCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.525
_cell_length_b   7.525
_cell_length_c   5.969
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   292.716
_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  0.667  0.333  0.250  1.0
  Cs  Cs1  1  0.333  0.667  0.750  1.0
  Sc  Sc2  1  0.000  0.000  0.000  1.0
  Sc  Sc3  1  0.000  0.000  0.500  1.0
  Cl  Cl4  1  0.163  0.326  0.250  1.0
  Cl  Cl5  1  0.674  0.837  0.250  1.0
  Cl  Cl6  1  0.163  0.837  0.250  1.0
  Cl  Cl7  1  0.837  0.163  0.750  1.0
  Cl  Cl8  1  0.837  0.674  0.750  1.0
  Cl  Cl9  1  0.326  0.163  0.750  1.0
[/CIF]
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The crystal structure described by CsScCl3 crystallizes in the hexagonal P6_3/mmc space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, corners with six equivalent Sc(1)Cl6 octahedra, faces with eight equivalent Cs(1)Cl12 cuboctahedra, and faces with six equivalent Sc(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 18°. Sc(1) is bonded to six equivalent Cl(1) atoms to form ScCl6 octahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with two equivalent Sc(1)Cl6 octahedra. Cl(1) is bonded to four equivalent Cs(1) and two equivalent Sc(1) atoms to form a mixture of distorted face, edge, and corner-sharing ClCs4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 0-73°. is represented by the CIF card [CIF]
data_CsScCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.525
_cell_length_b   7.525
_cell_length_c   5.969
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   292.716
_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  0.667  0.333  0.250  1.0
  Cs  Cs1  1  0.333  0.667  0.750  1.0
  Sc  Sc2  1  0.000  0.000  0.000  1.0
  Sc  Sc3  1  0.000  0.000  0.500  1.0
  Cl  Cl4  1  0.163  0.326  0.250  1.0
  Cl  Cl5  1  0.674  0.837  0.250  1.0
  Cl  Cl6  1  0.163  0.837  0.250  1.0
  Cl  Cl7  1  0.837  0.163  0.750  1.0
  Cl  Cl8  1  0.837  0.674  0.750  1.0
  Cl  Cl9  1  0.326  0.163  0.750  1.0
[/CIF]
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