The crystal structure described by CsCuS4 crystallizes in the orthorhombic P2_12_12_1 space group. Cs(1) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and three equivalent S(4) atoms. Cu(1) is bonded to one S(3), one S(4), and two equivalent S(2) atoms to form distorted corner-sharing CuS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one S(3), and one S(4) atom. In the second S site, S(2) is bonded in a distorted water-like geometry to two equivalent Cs(1) and two equivalent Cu(1) atoms. In the third S site, S(3) is bonded in a 1-coordinate geometry to two equivalent Cs(1), one Cu(1), and one S(1) atom. In the fourth S site, S(4) is bonded in a distorted single-bond geometry to three equivalent Cs(1), one Cu(1), and one S(1) atom. is represented by the CIF card [CIF]
data_CsCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.233
_cell_length_b   8.934
_cell_length_c   13.758
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   643.172
_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  0.326  0.579  0.163  1.0
  Cs  Cs1  1  0.826  0.921  0.837  1.0
  Cs  Cs2  1  0.674  0.079  0.337  1.0
  Cs  Cs3  1  0.174  0.421  0.663  1.0
  Cu  Cu4  1  0.465  0.644  0.439  1.0
  Cu  Cu5  1  0.965  0.856  0.561  1.0
  Cu  Cu6  1  0.535  0.144  0.061  1.0
  Cu  Cu7  1  0.035  0.356  0.939  1.0
  S  S8  1  0.064  0.938  0.076  1.0
  S  S9  1  0.564  0.562  0.924  1.0
  S  S10  1  0.936  0.438  0.424  1.0
  S  S11  1  0.436  0.062  0.576  1.0
  S  S12  1  0.118  0.792  0.410  1.0
  S  S13  1  0.618  0.708  0.590  1.0
  S  S14  1  0.882  0.292  0.090  1.0
  S  S15  1  0.382  0.208  0.910  1.0
  S  S16  1  0.349  0.858  0.647  1.0
  S  S17  1  0.849  0.642  0.353  1.0
  S  S18  1  0.651  0.358  0.853  1.0
  S  S19  1  0.151  0.142  0.147  1.0
  S  S20  1  0.181  0.591  0.902  1.0
  S  S21  1  0.681  0.909  0.098  1.0
  S  S22  1  0.819  0.091  0.598  1.0
  S  S23  1  0.319  0.409  0.402  1.0
[/CIF]
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The crystal structure described by CsCuS4 crystallizes in the orthorhombic P2_12_12_1 space group. Cs(1) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and three equivalent S(4) atoms. Cu(1) is bonded to one S(3), one S(4), and two equivalent S(2) atoms to form distorted corner-sharing CuS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one S(3), and one S(4) atom. In the second S site, S(2) is bonded in a distorted water-like geometry to two equivalent Cs(1) and two equivalent Cu(1) atoms. In the third S site, S(3) is bonded in a 1-coordinate geometry to two equivalent Cs(1), one Cu(1), and one S(1) atom. In the fourth S site, S(4) is bonded in a distorted single-bond geometry to three equivalent Cs(1), one Cu(1), and one S(1) atom. is represented by the CIF card [CIF]
data_CsCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.233
_cell_length_b   8.934
_cell_length_c   13.758
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   643.172
_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  0.326  0.579  0.163  1.0
  Cs  Cs1  1  0.826  0.921  0.837  1.0
  Cs  Cs2  1  0.674  0.079  0.337  1.0
  Cs  Cs3  1  0.174  0.421  0.663  1.0
  Cu  Cu4  1  0.465  0.644  0.439  1.0
  Cu  Cu5  1  0.965  0.856  0.561  1.0
  Cu  Cu6  1  0.535  0.144  0.061  1.0
  Cu  Cu7  1  0.035  0.356  0.939  1.0
  S  S8  1  0.064  0.938  0.076  1.0
  S  S9  1  0.564  0.562  0.924  1.0
  S  S10  1  0.936  0.438  0.424  1.0
  S  S11  1  0.436  0.062  0.576  1.0
  S  S12  1  0.118  0.792  0.410  1.0
  S  S13  1  0.618  0.708  0.590  1.0
  S  S14  1  0.882  0.292  0.090  1.0
  S  S15  1  0.382  0.208  0.910  1.0
  S  S16  1  0.349  0.858  0.647  1.0
  S  S17  1  0.849  0.642  0.353  1.0
  S  S18  1  0.651  0.358  0.853  1.0
  S  S19  1  0.151  0.142  0.147  1.0
  S  S20  1  0.181  0.591  0.902  1.0
  S  S21  1  0.681  0.909  0.098  1.0
  S  S22  1  0.819  0.091  0.598  1.0
  S  S23  1  0.319  0.409  0.402  1.0
[/CIF]
.