The crystal structure described by CsCuCl3 crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to two equivalent Cl(1), two equivalent Cl(3), two equivalent Cl(4), two equivalent Cl(5), and four equivalent Cl(2) atoms to form distorted 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(2)Cl12 cuboctahedra, and faces with six equivalent Cu(2)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 8-24°. In the second Cs site, Cs(2) is bonded to one Cl(4), two equivalent Cl(2), three equivalent Cl(1), three equivalent Cl(3), and three equivalent Cl(5) atoms to form distorted CsCl12 cuboctahedra that share corners with six equivalent Cs(2)Cl12 cuboctahedra, corners with six equivalent Cu(2)Cl6 octahedra, faces with four equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Cs(2)Cl12 cuboctahedra, faces with three equivalent Cu(1)Cl6 octahedra, and faces with three equivalent Cu(2)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 8-24°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Cl(1), two equivalent Cl(3), and two equivalent Cl(5) atoms to form distorted CuCl6 octahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(2)Cl12 cuboctahedra, and faces with two equivalent Cu(2)Cl6 octahedra. In the second Cu site, Cu(2) is bonded to one Cl(1), one Cl(3), one Cl(4), one Cl(5), and two equivalent Cl(2) atoms to form distorted CuCl6 octahedra that share corners with six equivalent Cs(2)Cl12 cuboctahedra, faces with three equivalent Cs(1)Cl12 cuboctahedra, faces with three equivalent Cs(2)Cl12 cuboctahedra,  a faceface with one Cu(1)Cl6 octahedra, and  a faceface with one Cu(2)Cl6 octahedra. There are five inequivalent Cl sites. In the first Cl site, Cl(4) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Cu(2) atoms. In the second Cl site, Cl(5) is bonded in a distorted L-shaped geometry to one Cs(1), three equivalent Cs(2), one Cu(1), and one Cu(2) atom. In the third Cl site, Cl(1) is bonded in a 6-coordinate geometry to one Cs(1), three equivalent Cs(2), one Cu(1), and one Cu(2) atom. In the fourth Cl site, Cl(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Cu(2) atoms. In the fifth Cl site, Cl(3) is bonded in a 6-coordinate geometry to one Cs(1), three equivalent Cs(2), one Cu(1), and one Cu(2) atom. is represented by the CIF file [CIF]
data_CsCuCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.284
_cell_length_b   7.283
_cell_length_c   18.185
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   835.375
_cell_formula_units_Z   6
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  0.645  0.289  0.750  1.0
  Cs  Cs1  1  0.356  0.644  0.916  1.0
  Cs  Cs2  1  0.289  0.644  0.584  1.0
  Cs  Cs3  1  0.711  0.356  0.084  1.0
  Cs  Cs4  1  0.644  0.356  0.416  1.0
  Cs  Cs5  1  0.355  0.711  0.250  1.0
  Cu  Cu6  1  0.930  0.000  0.500  1.0
  Cu  Cu7  1  0.932  0.932  0.666  1.0
  Cu  Cu8  1  0.999  0.068  0.334  1.0
  Cu  Cu9  1  0.001  0.932  0.834  1.0
  Cu  Cu10  1  0.068  0.068  0.166  1.0
  Cu  Cu11  1  0.070  1.000  1.000  1.0
  Cl  Cl12  1  0.360  0.145  0.925  1.0
  Cl  Cl13  1  0.855  0.214  0.259  1.0
  Cl  Cl14  1  0.786  0.642  0.592  1.0
  Cl  Cl15  1  0.214  0.358  0.092  1.0
  Cl  Cl16  1  0.641  0.786  0.741  1.0
  Cl  Cl17  1  0.640  0.855  0.425  1.0
  Cl  Cl18  1  0.145  0.786  0.759  1.0
  Cl  Cl19  1  0.856  0.642  0.908  1.0
  Cl  Cl20  1  0.785  0.145  0.575  1.0
  Cl  Cl21  1  0.215  0.855  0.075  1.0
  Cl  Cl22  1  0.144  0.358  0.408  1.0
  Cl  Cl23  1  0.359  0.214  0.241  1.0
  Cl  Cl24  1  0.894  0.788  0.250  1.0
  Cl  Cl25  1  0.105  0.894  0.417  1.0
  Cl  Cl26  1  0.789  0.894  0.083  1.0
  Cl  Cl27  1  0.211  0.106  0.583  1.0
  Cl  Cl28  1  0.895  0.106  0.917  1.0
  Cl  Cl29  1  0.106  0.212  0.750  1.0
[/CIF]
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The crystal structure described by CsCuCl3 crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to two equivalent Cl(1), two equivalent Cl(3), two equivalent Cl(4), two equivalent Cl(5), and four equivalent Cl(2) atoms to form distorted 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(2)Cl12 cuboctahedra, and faces with six equivalent Cu(2)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 8-24°. In the second Cs site, Cs(2) is bonded to one Cl(4), two equivalent Cl(2), three equivalent Cl(1), three equivalent Cl(3), and three equivalent Cl(5) atoms to form distorted CsCl12 cuboctahedra that share corners with six equivalent Cs(2)Cl12 cuboctahedra, corners with six equivalent Cu(2)Cl6 octahedra, faces with four equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Cs(2)Cl12 cuboctahedra, faces with three equivalent Cu(1)Cl6 octahedra, and faces with three equivalent Cu(2)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 8-24°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Cl(1), two equivalent Cl(3), and two equivalent Cl(5) atoms to form distorted CuCl6 octahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(2)Cl12 cuboctahedra, and faces with two equivalent Cu(2)Cl6 octahedra. In the second Cu site, Cu(2) is bonded to one Cl(1), one Cl(3), one Cl(4), one Cl(5), and two equivalent Cl(2) atoms to form distorted CuCl6 octahedra that share corners with six equivalent Cs(2)Cl12 cuboctahedra, faces with three equivalent Cs(1)Cl12 cuboctahedra, faces with three equivalent Cs(2)Cl12 cuboctahedra,  a faceface with one Cu(1)Cl6 octahedra, and  a faceface with one Cu(2)Cl6 octahedra. There are five inequivalent Cl sites. In the first Cl site, Cl(4) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Cu(2) atoms. In the second Cl site, Cl(5) is bonded in a distorted L-shaped geometry to one Cs(1), three equivalent Cs(2), one Cu(1), and one Cu(2) atom. In the third Cl site, Cl(1) is bonded in a 6-coordinate geometry to one Cs(1), three equivalent Cs(2), one Cu(1), and one Cu(2) atom. In the fourth Cl site, Cl(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Cu(2) atoms. In the fifth Cl site, Cl(3) is bonded in a 6-coordinate geometry to one Cs(1), three equivalent Cs(2), one Cu(1), and one Cu(2) atom. is represented by the CIF file [CIF]
data_CsCuCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.284
_cell_length_b   7.283
_cell_length_c   18.185
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   835.375
_cell_formula_units_Z   6
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  0.645  0.289  0.750  1.0
  Cs  Cs1  1  0.356  0.644  0.916  1.0
  Cs  Cs2  1  0.289  0.644  0.584  1.0
  Cs  Cs3  1  0.711  0.356  0.084  1.0
  Cs  Cs4  1  0.644  0.356  0.416  1.0
  Cs  Cs5  1  0.355  0.711  0.250  1.0
  Cu  Cu6  1  0.930  0.000  0.500  1.0
  Cu  Cu7  1  0.932  0.932  0.666  1.0
  Cu  Cu8  1  0.999  0.068  0.334  1.0
  Cu  Cu9  1  0.001  0.932  0.834  1.0
  Cu  Cu10  1  0.068  0.068  0.166  1.0
  Cu  Cu11  1  0.070  1.000  1.000  1.0
  Cl  Cl12  1  0.360  0.145  0.925  1.0
  Cl  Cl13  1  0.855  0.214  0.259  1.0
  Cl  Cl14  1  0.786  0.642  0.592  1.0
  Cl  Cl15  1  0.214  0.358  0.092  1.0
  Cl  Cl16  1  0.641  0.786  0.741  1.0
  Cl  Cl17  1  0.640  0.855  0.425  1.0
  Cl  Cl18  1  0.145  0.786  0.759  1.0
  Cl  Cl19  1  0.856  0.642  0.908  1.0
  Cl  Cl20  1  0.785  0.145  0.575  1.0
  Cl  Cl21  1  0.215  0.855  0.075  1.0
  Cl  Cl22  1  0.144  0.358  0.408  1.0
  Cl  Cl23  1  0.359  0.214  0.241  1.0
  Cl  Cl24  1  0.894  0.788  0.250  1.0
  Cl  Cl25  1  0.105  0.894  0.417  1.0
  Cl  Cl26  1  0.789  0.894  0.083  1.0
  Cl  Cl27  1  0.211  0.106  0.583  1.0
  Cl  Cl28  1  0.895  0.106  0.917  1.0
  Cl  Cl29  1  0.106  0.212  0.750  1.0
[/CIF]
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