The material described by Cs2CuCl4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 11-coordinate geometry to two equivalent Cl(3), three equivalent Cl(2), and six equivalent Cl(1) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to two equivalent Cl(2), three equivalent Cl(3), and four equivalent Cl(1) atoms. Cu(1) is bonded in a distorted trigonal pyramidal geometry to one Cl(2), one Cl(3), and two equivalent Cl(1) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to two equivalent Cs(2), three equivalent Cs(1), and one Cu(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to two equivalent Cs(2), three equivalent Cs(1), and one Cu(1) atom. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1), three equivalent Cs(2), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Cs2CuCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.624
_cell_length_b   9.840
_cell_length_c   12.336
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   925.403
_cell_formula_units_Z   4
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  0.250  0.134  0.896  1.0
  Cs  Cs1  1  0.750  0.366  0.396  1.0
  Cs  Cs2  1  0.250  0.634  0.604  1.0
  Cs  Cs3  1  0.250  0.013  0.327  1.0
  Cs  Cs4  1  0.750  0.987  0.673  1.0
  Cs  Cs5  1  0.750  0.866  0.104  1.0
  Cs  Cs6  1  0.250  0.513  0.173  1.0
  Cs  Cs7  1  0.750  0.487  0.827  1.0
  Cu  Cu8  1  0.250  0.729  0.917  1.0
  Cu  Cu9  1  0.250  0.229  0.583  1.0
  Cu  Cu10  1  0.750  0.771  0.417  1.0
  Cu  Cu11  1  0.750  0.271  0.083  1.0
  Cl  Cl12  1  0.515  0.287  0.643  1.0
  Cl  Cl13  1  0.985  0.287  0.643  1.0
  Cl  Cl14  1  0.515  0.787  0.857  1.0
  Cl  Cl15  1  0.250  0.348  0.427  1.0
  Cl  Cl16  1  0.015  0.713  0.357  1.0
  Cl  Cl17  1  0.250  0.848  0.073  1.0
  Cl  Cl18  1  0.485  0.213  0.143  1.0
  Cl  Cl19  1  0.750  0.495  0.121  1.0
  Cl  Cl20  1  0.985  0.787  0.857  1.0
  Cl  Cl21  1  0.250  0.505  0.879  1.0
  Cl  Cl22  1  0.015  0.213  0.143  1.0
  Cl  Cl23  1  0.750  0.995  0.379  1.0
  Cl  Cl24  1  0.485  0.713  0.357  1.0
  Cl  Cl25  1  0.750  0.652  0.573  1.0
  Cl  Cl26  1  0.750  0.152  0.927  1.0
  Cl  Cl27  1  0.250  0.005  0.621  1.0
[/CIF]
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The material described by Cs2CuCl4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 11-coordinate geometry to two equivalent Cl(3), three equivalent Cl(2), and six equivalent Cl(1) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to two equivalent Cl(2), three equivalent Cl(3), and four equivalent Cl(1) atoms. Cu(1) is bonded in a distorted trigonal pyramidal geometry to one Cl(2), one Cl(3), and two equivalent Cl(1) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to two equivalent Cs(2), three equivalent Cs(1), and one Cu(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to two equivalent Cs(2), three equivalent Cs(1), and one Cu(1) atom. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1), three equivalent Cs(2), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Cs2CuCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.624
_cell_length_b   9.840
_cell_length_c   12.336
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   925.403
_cell_formula_units_Z   4
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  0.250  0.134  0.896  1.0
  Cs  Cs1  1  0.750  0.366  0.396  1.0
  Cs  Cs2  1  0.250  0.634  0.604  1.0
  Cs  Cs3  1  0.250  0.013  0.327  1.0
  Cs  Cs4  1  0.750  0.987  0.673  1.0
  Cs  Cs5  1  0.750  0.866  0.104  1.0
  Cs  Cs6  1  0.250  0.513  0.173  1.0
  Cs  Cs7  1  0.750  0.487  0.827  1.0
  Cu  Cu8  1  0.250  0.729  0.917  1.0
  Cu  Cu9  1  0.250  0.229  0.583  1.0
  Cu  Cu10  1  0.750  0.771  0.417  1.0
  Cu  Cu11  1  0.750  0.271  0.083  1.0
  Cl  Cl12  1  0.515  0.287  0.643  1.0
  Cl  Cl13  1  0.985  0.287  0.643  1.0
  Cl  Cl14  1  0.515  0.787  0.857  1.0
  Cl  Cl15  1  0.250  0.348  0.427  1.0
  Cl  Cl16  1  0.015  0.713  0.357  1.0
  Cl  Cl17  1  0.250  0.848  0.073  1.0
  Cl  Cl18  1  0.485  0.213  0.143  1.0
  Cl  Cl19  1  0.750  0.495  0.121  1.0
  Cl  Cl20  1  0.985  0.787  0.857  1.0
  Cl  Cl21  1  0.250  0.505  0.879  1.0
  Cl  Cl22  1  0.015  0.213  0.143  1.0
  Cl  Cl23  1  0.750  0.995  0.379  1.0
  Cl  Cl24  1  0.485  0.713  0.357  1.0
  Cl  Cl25  1  0.750  0.652  0.573  1.0
  Cl  Cl26  1  0.750  0.152  0.927  1.0
  Cl  Cl27  1  0.250  0.005  0.621  1.0
[/CIF]
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