The material structure described by CuPS3 crystallizes in the tetragonal P4_2/mnm space group. Cu(1) is bonded to four equivalent S(2) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with four equivalent P(1)S4 tetrahedra. P(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form PS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and  an edgeedge with one P(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to two equivalent P(1) atoms. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to two equivalent Cu(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuPS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.311
_cell_length_b   5.311
_cell_length_c   14.904
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   420.378
_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
  Cu  Cu0  1  0.000  0.500  0.250  1.0
  Cu  Cu1  1  0.500  0.000  0.750  1.0
  Cu  Cu2  1  0.000  0.500  0.750  1.0
  Cu  Cu3  1  0.500  0.000  0.250  1.0
  P  P4  1  0.500  0.500  0.404  1.0
  P  P5  1  0.000  0.000  0.904  1.0
  P  P6  1  0.500  0.500  0.596  1.0
  P  P7  1  0.000  0.000  0.096  1.0
  S  S8  1  0.292  0.708  0.500  1.0
  S  S9  1  0.708  0.292  0.500  1.0
  S  S10  1  0.208  0.208  0.000  1.0
  S  S11  1  0.792  0.792  0.000  1.0
  S  S12  1  0.267  0.267  0.337  1.0
  S  S13  1  0.733  0.733  0.337  1.0
  S  S14  1  0.233  0.767  0.837  1.0
  S  S15  1  0.767  0.233  0.837  1.0
  S  S16  1  0.733  0.733  0.663  1.0
  S  S17  1  0.267  0.267  0.663  1.0
  S  S18  1  0.767  0.233  0.163  1.0
  S  S19  1  0.233  0.767  0.163  1.0
[/CIF]
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The material structure described by CuPS3 crystallizes in the tetragonal P4_2/mnm space group. Cu(1) is bonded to four equivalent S(2) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with four equivalent P(1)S4 tetrahedra. P(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form PS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and  an edgeedge with one P(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to two equivalent P(1) atoms. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to two equivalent Cu(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuPS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.311
_cell_length_b   5.311
_cell_length_c   14.904
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   420.378
_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
  Cu  Cu0  1  0.000  0.500  0.250  1.0
  Cu  Cu1  1  0.500  0.000  0.750  1.0
  Cu  Cu2  1  0.000  0.500  0.750  1.0
  Cu  Cu3  1  0.500  0.000  0.250  1.0
  P  P4  1  0.500  0.500  0.404  1.0
  P  P5  1  0.000  0.000  0.904  1.0
  P  P6  1  0.500  0.500  0.596  1.0
  P  P7  1  0.000  0.000  0.096  1.0
  S  S8  1  0.292  0.708  0.500  1.0
  S  S9  1  0.708  0.292  0.500  1.0
  S  S10  1  0.208  0.208  0.000  1.0
  S  S11  1  0.792  0.792  0.000  1.0
  S  S12  1  0.267  0.267  0.337  1.0
  S  S13  1  0.733  0.733  0.337  1.0
  S  S14  1  0.233  0.767  0.837  1.0
  S  S15  1  0.767  0.233  0.837  1.0
  S  S16  1  0.733  0.733  0.663  1.0
  S  S17  1  0.267  0.267  0.663  1.0
  S  S18  1  0.767  0.233  0.163  1.0
  S  S19  1  0.233  0.767  0.163  1.0
[/CIF]
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