The crystal structure described by CsCuPS3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 11-coordinate geometry to one Cu(2), one S(2), one S(3), one S(5), two equivalent S(4), two equivalent S(6), and three equivalent S(1) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one Cu(1), one S(1), one S(3), one S(4), two equivalent S(2), and two equivalent S(5) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted trigonal planar geometry to one Cs(2), one S(4), one S(5), and one S(6) atom. In the second Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to one Cs(1), one S(1), one S(2), and one S(3) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(4), and one S(6) atom. In the second P site, P(2) is bonded in a distorted trigonal non-coplanar geometry to one S(2), one S(3), and one S(5) atom. There are six inequivalent S sites. In the first S site, S(3) is bonded in a distorted L-shaped geometry to one Cs(1), one Cs(2), one Cu(2), and one P(2) atom. In the second S site, S(4) is bonded in a distorted L-shaped geometry to one Cs(2), two equivalent Cs(1), one Cu(1), and one P(1) atom. In the third S site, S(5) is bonded in a distorted water-like geometry to one Cs(1), two equivalent Cs(2), one Cu(1), and one P(2) atom. In the fourth S site, S(6) is bonded in a distorted water-like geometry to two equivalent Cs(1), one Cu(1), and one P(1) atom. In the fifth S site, S(1) is bonded in a 2-coordinate geometry to one Cs(2), three equivalent Cs(1), one Cu(2), and one P(1) atom. In the sixth S site, S(2) is bonded in a distorted water-like geometry to one Cs(1), two equivalent Cs(2), one Cu(2), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsCuPS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.221
_cell_length_b   9.717
_cell_length_c   10.702
_cell_angle_alpha   74.008
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1321.575
_cell_formula_units_Z   8
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  0.684  0.889  0.118  1.0
  Cs  Cs1  1  0.184  0.111  0.382  1.0
  Cs  Cs2  1  0.316  0.111  0.882  1.0
  Cs  Cs3  1  0.816  0.889  0.618  1.0
  Cs  Cs4  1  0.651  0.363  0.673  1.0
  Cs  Cs5  1  0.151  0.637  0.827  1.0
  Cs  Cs6  1  0.349  0.637  0.327  1.0
  Cs  Cs7  1  0.849  0.363  0.173  1.0
  Cu  Cu8  1  0.902  0.481  0.544  1.0
  Cu  Cu9  1  0.402  0.519  0.956  1.0
  Cu  Cu10  1  0.098  0.519  0.456  1.0
  Cu  Cu11  1  0.598  0.481  0.044  1.0
  Cu  Cu12  1  0.956  0.952  0.904  1.0
  Cu  Cu13  1  0.456  0.048  0.596  1.0
  Cu  Cu14  1  0.044  0.048  0.096  1.0
  Cu  Cu15  1  0.544  0.952  0.404  1.0
  P  P16  1  0.036  0.219  0.667  1.0
  P  P17  1  0.536  0.781  0.833  1.0
  P  P18  1  0.964  0.781  0.333  1.0
  P  P19  1  0.464  0.219  0.167  1.0
  P  P20  1  0.041  0.717  0.166  1.0
  P  P21  1  0.541  0.283  0.334  1.0
  P  P22  1  0.959  0.283  0.834  1.0
  P  P23  1  0.459  0.717  0.666  1.0
  S  S24  1  0.072  0.008  0.741  1.0
  S  S25  1  0.572  0.992  0.759  1.0
  S  S26  1  0.928  0.992  0.259  1.0
  S  S27  1  0.428  0.008  0.241  1.0
  S  S28  1  0.936  0.724  0.025  1.0
  S  S29  1  0.436  0.276  0.475  1.0
  S  S30  1  0.064  0.276  0.975  1.0
  S  S31  1  0.564  0.724  0.525  1.0
  S  S32  1  0.846  0.135  0.891  1.0
  S  S33  1  0.346  0.865  0.609  1.0
  S  S34  1  0.154  0.865  0.109  1.0
  S  S35  1  0.654  0.135  0.391  1.0
  S  S36  1  0.930  0.258  0.523  1.0
  S  S37  1  0.430  0.742  0.977  1.0
  S  S38  1  0.070  0.742  0.477  1.0
  S  S39  1  0.570  0.258  0.023  1.0
  S  S40  1  0.907  0.487  0.755  1.0
  S  S41  1  0.407  0.513  0.745  1.0
  S  S42  1  0.093  0.513  0.245  1.0
  S  S43  1  0.593  0.487  0.255  1.0
  S  S44  1  0.165  0.340  0.616  1.0
  S  S45  1  0.665  0.660  0.884  1.0
  S  S46  1  0.835  0.660  0.384  1.0
  S  S47  1  0.335  0.340  0.116  1.0
[/CIF]
.
The crystal structure described by CsCuPS3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 11-coordinate geometry to one Cu(2), one S(2), one S(3), one S(5), two equivalent S(4), two equivalent S(6), and three equivalent S(1) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one Cu(1), one S(1), one S(3), one S(4), two equivalent S(2), and two equivalent S(5) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted trigonal planar geometry to one Cs(2), one S(4), one S(5), and one S(6) atom. In the second Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to one Cs(1), one S(1), one S(2), and one S(3) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(4), and one S(6) atom. In the second P site, P(2) is bonded in a distorted trigonal non-coplanar geometry to one S(2), one S(3), and one S(5) atom. There are six inequivalent S sites. In the first S site, S(3) is bonded in a distorted L-shaped geometry to one Cs(1), one Cs(2), one Cu(2), and one P(2) atom. In the second S site, S(4) is bonded in a distorted L-shaped geometry to one Cs(2), two equivalent Cs(1), one Cu(1), and one P(1) atom. In the third S site, S(5) is bonded in a distorted water-like geometry to one Cs(1), two equivalent Cs(2), one Cu(1), and one P(2) atom. In the fourth S site, S(6) is bonded in a distorted water-like geometry to two equivalent Cs(1), one Cu(1), and one P(1) atom. In the fifth S site, S(1) is bonded in a 2-coordinate geometry to one Cs(2), three equivalent Cs(1), one Cu(2), and one P(1) atom. In the sixth S site, S(2) is bonded in a distorted water-like geometry to one Cs(1), two equivalent Cs(2), one Cu(2), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsCuPS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.221
_cell_length_b   9.717
_cell_length_c   10.702
_cell_angle_alpha   74.008
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1321.575
_cell_formula_units_Z   8
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  0.684  0.889  0.118  1.0
  Cs  Cs1  1  0.184  0.111  0.382  1.0
  Cs  Cs2  1  0.316  0.111  0.882  1.0
  Cs  Cs3  1  0.816  0.889  0.618  1.0
  Cs  Cs4  1  0.651  0.363  0.673  1.0
  Cs  Cs5  1  0.151  0.637  0.827  1.0
  Cs  Cs6  1  0.349  0.637  0.327  1.0
  Cs  Cs7  1  0.849  0.363  0.173  1.0
  Cu  Cu8  1  0.902  0.481  0.544  1.0
  Cu  Cu9  1  0.402  0.519  0.956  1.0
  Cu  Cu10  1  0.098  0.519  0.456  1.0
  Cu  Cu11  1  0.598  0.481  0.044  1.0
  Cu  Cu12  1  0.956  0.952  0.904  1.0
  Cu  Cu13  1  0.456  0.048  0.596  1.0
  Cu  Cu14  1  0.044  0.048  0.096  1.0
  Cu  Cu15  1  0.544  0.952  0.404  1.0
  P  P16  1  0.036  0.219  0.667  1.0
  P  P17  1  0.536  0.781  0.833  1.0
  P  P18  1  0.964  0.781  0.333  1.0
  P  P19  1  0.464  0.219  0.167  1.0
  P  P20  1  0.041  0.717  0.166  1.0
  P  P21  1  0.541  0.283  0.334  1.0
  P  P22  1  0.959  0.283  0.834  1.0
  P  P23  1  0.459  0.717  0.666  1.0
  S  S24  1  0.072  0.008  0.741  1.0
  S  S25  1  0.572  0.992  0.759  1.0
  S  S26  1  0.928  0.992  0.259  1.0
  S  S27  1  0.428  0.008  0.241  1.0
  S  S28  1  0.936  0.724  0.025  1.0
  S  S29  1  0.436  0.276  0.475  1.0
  S  S30  1  0.064  0.276  0.975  1.0
  S  S31  1  0.564  0.724  0.525  1.0
  S  S32  1  0.846  0.135  0.891  1.0
  S  S33  1  0.346  0.865  0.609  1.0
  S  S34  1  0.154  0.865  0.109  1.0
  S  S35  1  0.654  0.135  0.391  1.0
  S  S36  1  0.930  0.258  0.523  1.0
  S  S37  1  0.430  0.742  0.977  1.0
  S  S38  1  0.070  0.742  0.477  1.0
  S  S39  1  0.570  0.258  0.023  1.0
  S  S40  1  0.907  0.487  0.755  1.0
  S  S41  1  0.407  0.513  0.745  1.0
  S  S42  1  0.093  0.513  0.245  1.0
  S  S43  1  0.593  0.487  0.255  1.0
  S  S44  1  0.165  0.340  0.616  1.0
  S  S45  1  0.665  0.660  0.884  1.0
  S  S46  1  0.835  0.660  0.384  1.0
  S  S47  1  0.335  0.340  0.116  1.0
[/CIF]
.