The material structure described by CsCuCl3 crystallizes in the hexagonal P6_3mc 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 Cu(1)Cl6 octahedra, faces with eight equivalent Cs(1)Cl12 cuboctahedra, and faces with six equivalent Cu(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 14-16°. Cu(1) is bonded to six equivalent Cl(1) atoms to form CuCl6 octahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with two equivalent Cu(1)Cl6 octahedra. Cl(1) is bonded in a 2-coordinate geometry to four equivalent Cs(1) and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_CsCuCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.311
_cell_length_b   7.311
_cell_length_c   6.031
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   279.175
_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  0.255  1.0
  Cs  Cs1  1  0.333  0.667  0.755  1.0
  Cu  Cu2  1  0.000  0.000  0.024  1.0
  Cu  Cu3  1  0.000  0.000  0.524  1.0
  Cl  Cl4  1  0.847  0.153  0.775  1.0
  Cl  Cl5  1  0.153  0.306  0.275  1.0
  Cl  Cl6  1  0.694  0.847  0.275  1.0
  Cl  Cl7  1  0.153  0.847  0.275  1.0
  Cl  Cl8  1  0.847  0.694  0.775  1.0
  Cl  Cl9  1  0.306  0.153  0.775  1.0
[/CIF]
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The material structure described by CsCuCl3 crystallizes in the hexagonal P6_3mc 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 Cu(1)Cl6 octahedra, faces with eight equivalent Cs(1)Cl12 cuboctahedra, and faces with six equivalent Cu(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 14-16°. Cu(1) is bonded to six equivalent Cl(1) atoms to form CuCl6 octahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with two equivalent Cu(1)Cl6 octahedra. Cl(1) is bonded in a 2-coordinate geometry to four equivalent Cs(1) and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_CsCuCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.311
_cell_length_b   7.311
_cell_length_c   6.031
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   279.175
_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  0.255  1.0
  Cs  Cs1  1  0.333  0.667  0.755  1.0
  Cu  Cu2  1  0.000  0.000  0.024  1.0
  Cu  Cu3  1  0.000  0.000  0.524  1.0
  Cl  Cl4  1  0.847  0.153  0.775  1.0
  Cl  Cl5  1  0.153  0.306  0.275  1.0
  Cl  Cl6  1  0.694  0.847  0.275  1.0
  Cl  Cl7  1  0.153  0.847  0.275  1.0
  Cl  Cl8  1  0.847  0.694  0.775  1.0
  Cl  Cl9  1  0.306  0.153  0.775  1.0
[/CIF]
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