The compound described by CsCuPSe3 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(1), one Se(1), one Se(3), one Se(4), two equivalent Se(2), two equivalent Se(5), and three equivalent Se(6) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one Cu(2), one Se(1), one Se(5), one Se(6), two equivalent Se(3), and two equivalent Se(4) 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(1), one Se(1), one Se(4), and one Se(6) atom. In the second Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to one Cs(2), one Se(2), one Se(3), and one Se(5) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted tetrahedral geometry to one P(2), one Se(1), one Se(3), and one Se(4) atom. In the second P site, P(2) is bonded in a distorted tetrahedral geometry to one P(1), one Se(2), one Se(5), and one Se(6) atom. There are six inequivalent Se sites. In the first Se site, Se(3) is bonded in a 2-coordinate geometry to one Cs(1), two equivalent Cs(2), one Cu(2), and one P(1) atom. In the second Se site, Se(4) is bonded in a 2-coordinate geometry to one Cs(1), two equivalent Cs(2), one Cu(1), and one P(1) atom. In the third Se site, Se(5) is bonded in a distorted L-shaped geometry to one Cs(2), two equivalent Cs(1), one Cu(2), and one P(2) atom. In the fourth Se site, Se(6) is bonded in a 2-coordinate geometry to one Cs(2), three equivalent Cs(1), one Cu(1), and one P(2) atom. In the fifth Se site, Se(1) is bonded in a distorted L-shaped geometry to one Cs(1), one Cs(2), one Cu(1), and one P(1) atom. In the sixth Se site, Se(2) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), one Cu(2), and one P(2) atom. is represented by the CIF file [CIF]
data_CsCuPSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.502
_cell_length_b   10.213
_cell_length_c   11.028
_cell_angle_alpha   75.784
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1474.115
_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  0.320  0.389  0.117  1.0
  Cs  Cs1  1  0.820  0.611  0.383  1.0
  Cs  Cs2  1  0.680  0.611  0.883  1.0
  Cs  Cs3  1  0.180  0.389  0.617  1.0
  Cs  Cs4  1  0.153  0.867  0.160  1.0
  Cs  Cs5  1  0.653  0.133  0.340  1.0
  Cs  Cs6  1  0.847  0.133  0.840  1.0
  Cs  Cs7  1  0.347  0.867  0.660  1.0
  Cu  Cu8  1  0.453  0.454  0.404  1.0
  Cu  Cu9  1  0.953  0.546  0.096  1.0
  Cu  Cu10  1  0.547  0.546  0.596  1.0
  Cu  Cu11  1  0.047  0.454  0.904  1.0
  Cu  Cu12  1  0.403  0.980  0.039  1.0
  Cu  Cu13  1  0.903  0.020  0.461  1.0
  Cu  Cu14  1  0.597  0.020  0.961  1.0
  Cu  Cu15  1  0.097  0.980  0.539  1.0
  P  P16  1  0.040  0.783  0.832  1.0
  P  P17  1  0.540  0.217  0.668  1.0
  P  P18  1  0.960  0.217  0.168  1.0
  P  P19  1  0.460  0.783  0.332  1.0
  P  P20  1  0.463  0.280  0.832  1.0
  P  P21  1  0.963  0.720  0.668  1.0
  P  P22  1  0.537  0.720  0.168  1.0
  P  P23  1  0.037  0.280  0.332  1.0
  Se  Se24  1  0.163  0.635  0.887  1.0
  Se  Se25  1  0.663  0.365  0.613  1.0
  Se  Se26  1  0.837  0.365  0.113  1.0
  Se  Se27  1  0.337  0.635  0.387  1.0
  Se  Se28  1  0.172  0.154  0.380  1.0
  Se  Se29  1  0.672  0.846  0.120  1.0
  Se  Se30  1  0.828  0.846  0.620  1.0
  Se  Se31  1  0.328  0.154  0.880  1.0
  Se  Se32  1  0.409  0.993  0.253  1.0
  Se  Se33  1  0.909  0.007  0.247  1.0
  Se  Se34  1  0.591  0.007  0.747  1.0
  Se  Se35  1  0.091  0.993  0.753  1.0
  Se  Se36  1  0.072  0.226  0.020  1.0
  Se  Se37  1  0.572  0.774  0.480  1.0
  Se  Se38  1  0.928  0.774  0.980  1.0
  Se  Se39  1  0.428  0.226  0.520  1.0
  Se  Se40  1  0.574  0.245  0.984  1.0
  Se  Se41  1  0.074  0.755  0.516  1.0
  Se  Se42  1  0.426  0.755  0.016  1.0
  Se  Se43  1  0.926  0.245  0.484  1.0
  Se  Se44  1  0.578  0.505  0.245  1.0
  Se  Se45  1  0.078  0.495  0.255  1.0
  Se  Se46  1  0.422  0.495  0.755  1.0
  Se  Se47  1  0.922  0.505  0.745  1.0
[/CIF]
.
The compound described by CsCuPSe3 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(1), one Se(1), one Se(3), one Se(4), two equivalent Se(2), two equivalent Se(5), and three equivalent Se(6) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one Cu(2), one Se(1), one Se(5), one Se(6), two equivalent Se(3), and two equivalent Se(4) 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(1), one Se(1), one Se(4), and one Se(6) atom. In the second Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to one Cs(2), one Se(2), one Se(3), and one Se(5) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted tetrahedral geometry to one P(2), one Se(1), one Se(3), and one Se(4) atom. In the second P site, P(2) is bonded in a distorted tetrahedral geometry to one P(1), one Se(2), one Se(5), and one Se(6) atom. There are six inequivalent Se sites. In the first Se site, Se(3) is bonded in a 2-coordinate geometry to one Cs(1), two equivalent Cs(2), one Cu(2), and one P(1) atom. In the second Se site, Se(4) is bonded in a 2-coordinate geometry to one Cs(1), two equivalent Cs(2), one Cu(1), and one P(1) atom. In the third Se site, Se(5) is bonded in a distorted L-shaped geometry to one Cs(2), two equivalent Cs(1), one Cu(2), and one P(2) atom. In the fourth Se site, Se(6) is bonded in a 2-coordinate geometry to one Cs(2), three equivalent Cs(1), one Cu(1), and one P(2) atom. In the fifth Se site, Se(1) is bonded in a distorted L-shaped geometry to one Cs(1), one Cs(2), one Cu(1), and one P(1) atom. In the sixth Se site, Se(2) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), one Cu(2), and one P(2) atom. is represented by the CIF file [CIF]
data_CsCuPSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.502
_cell_length_b   10.213
_cell_length_c   11.028
_cell_angle_alpha   75.784
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1474.115
_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  0.320  0.389  0.117  1.0
  Cs  Cs1  1  0.820  0.611  0.383  1.0
  Cs  Cs2  1  0.680  0.611  0.883  1.0
  Cs  Cs3  1  0.180  0.389  0.617  1.0
  Cs  Cs4  1  0.153  0.867  0.160  1.0
  Cs  Cs5  1  0.653  0.133  0.340  1.0
  Cs  Cs6  1  0.847  0.133  0.840  1.0
  Cs  Cs7  1  0.347  0.867  0.660  1.0
  Cu  Cu8  1  0.453  0.454  0.404  1.0
  Cu  Cu9  1  0.953  0.546  0.096  1.0
  Cu  Cu10  1  0.547  0.546  0.596  1.0
  Cu  Cu11  1  0.047  0.454  0.904  1.0
  Cu  Cu12  1  0.403  0.980  0.039  1.0
  Cu  Cu13  1  0.903  0.020  0.461  1.0
  Cu  Cu14  1  0.597  0.020  0.961  1.0
  Cu  Cu15  1  0.097  0.980  0.539  1.0
  P  P16  1  0.040  0.783  0.832  1.0
  P  P17  1  0.540  0.217  0.668  1.0
  P  P18  1  0.960  0.217  0.168  1.0
  P  P19  1  0.460  0.783  0.332  1.0
  P  P20  1  0.463  0.280  0.832  1.0
  P  P21  1  0.963  0.720  0.668  1.0
  P  P22  1  0.537  0.720  0.168  1.0
  P  P23  1  0.037  0.280  0.332  1.0
  Se  Se24  1  0.163  0.635  0.887  1.0
  Se  Se25  1  0.663  0.365  0.613  1.0
  Se  Se26  1  0.837  0.365  0.113  1.0
  Se  Se27  1  0.337  0.635  0.387  1.0
  Se  Se28  1  0.172  0.154  0.380  1.0
  Se  Se29  1  0.672  0.846  0.120  1.0
  Se  Se30  1  0.828  0.846  0.620  1.0
  Se  Se31  1  0.328  0.154  0.880  1.0
  Se  Se32  1  0.409  0.993  0.253  1.0
  Se  Se33  1  0.909  0.007  0.247  1.0
  Se  Se34  1  0.591  0.007  0.747  1.0
  Se  Se35  1  0.091  0.993  0.753  1.0
  Se  Se36  1  0.072  0.226  0.020  1.0
  Se  Se37  1  0.572  0.774  0.480  1.0
  Se  Se38  1  0.928  0.774  0.980  1.0
  Se  Se39  1  0.428  0.226  0.520  1.0
  Se  Se40  1  0.574  0.245  0.984  1.0
  Se  Se41  1  0.074  0.755  0.516  1.0
  Se  Se42  1  0.426  0.755  0.016  1.0
  Se  Se43  1  0.926  0.245  0.484  1.0
  Se  Se44  1  0.578  0.505  0.245  1.0
  Se  Se45  1  0.078  0.495  0.255  1.0
  Se  Se46  1  0.422  0.495  0.755  1.0
  Se  Se47  1  0.922  0.505  0.745  1.0
[/CIF]
.