The compound described by CsCu5S3 crystallizes in the orthorhombic Pmma space group. Cs(1) is bonded in a 11-coordinate geometry to two equivalent Cu(1), one S(2), and eight equivalent S(1) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a bent 150 degrees geometry to two equivalent Cs(1) and two equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded in a distorted trigonal non-coplanar geometry to one S(1) and two equivalent S(2) atoms. In the third Cu site, Cu(3) is bonded in a distorted trigonal planar geometry to one S(2) and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to four equivalent Cs(1), one Cu(1), one Cu(2), and two equivalent Cu(3) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Cs(1), two equivalent Cu(3), and four equivalent Cu(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsCu5S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.915
_cell_length_b   9.015
_cell_length_c   9.607
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   339.063
_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  0.000  0.059  0.250  1.0
  Cs  Cs1  1  0.000  0.941  0.750  1.0
  Cu  Cu2  1  0.500  0.714  0.250  1.0
  Cu  Cu3  1  0.500  0.577  0.887  1.0
  Cu  Cu4  1  0.000  0.640  0.078  1.0
  Cu  Cu5  1  0.500  0.423  0.387  1.0
  Cu  Cu6  1  0.500  0.423  0.113  1.0
  Cu  Cu7  1  0.000  0.360  0.922  1.0
  Cu  Cu8  1  0.000  0.360  0.578  1.0
  Cu  Cu9  1  0.500  0.577  0.613  1.0
  Cu  Cu10  1  0.000  0.640  0.422  1.0
  Cu  Cu11  1  0.500  0.286  0.750  1.0
  S  S12  1  0.500  0.220  0.528  1.0
  S  S13  1  0.000  0.458  0.250  1.0
  S  S14  1  0.500  0.780  0.028  1.0
  S  S15  1  0.000  0.542  0.750  1.0
  S  S16  1  0.500  0.220  0.972  1.0
  S  S17  1  0.500  0.780  0.472  1.0
[/CIF]
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The compound described by CsCu5S3 crystallizes in the orthorhombic Pmma space group. Cs(1) is bonded in a 11-coordinate geometry to two equivalent Cu(1), one S(2), and eight equivalent S(1) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a bent 150 degrees geometry to two equivalent Cs(1) and two equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded in a distorted trigonal non-coplanar geometry to one S(1) and two equivalent S(2) atoms. In the third Cu site, Cu(3) is bonded in a distorted trigonal planar geometry to one S(2) and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to four equivalent Cs(1), one Cu(1), one Cu(2), and two equivalent Cu(3) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Cs(1), two equivalent Cu(3), and four equivalent Cu(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsCu5S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.915
_cell_length_b   9.015
_cell_length_c   9.607
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   339.063
_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  0.000  0.059  0.250  1.0
  Cs  Cs1  1  0.000  0.941  0.750  1.0
  Cu  Cu2  1  0.500  0.714  0.250  1.0
  Cu  Cu3  1  0.500  0.577  0.887  1.0
  Cu  Cu4  1  0.000  0.640  0.078  1.0
  Cu  Cu5  1  0.500  0.423  0.387  1.0
  Cu  Cu6  1  0.500  0.423  0.113  1.0
  Cu  Cu7  1  0.000  0.360  0.922  1.0
  Cu  Cu8  1  0.000  0.360  0.578  1.0
  Cu  Cu9  1  0.500  0.577  0.613  1.0
  Cu  Cu10  1  0.000  0.640  0.422  1.0
  Cu  Cu11  1  0.500  0.286  0.750  1.0
  S  S12  1  0.500  0.220  0.528  1.0
  S  S13  1  0.000  0.458  0.250  1.0
  S  S14  1  0.500  0.780  0.028  1.0
  S  S15  1  0.000  0.542  0.750  1.0
  S  S16  1  0.500  0.220  0.972  1.0
  S  S17  1  0.500  0.780  0.472  1.0
[/CIF]
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