The crystal structure described by CuPS2 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent Cu(1)S4 tetrahedra and corners with six equivalent P(1)S4 tetrahedra. P(1) is bonded to one S(2) and three equivalent S(1) atoms to form PS4 tetrahedra that share corners with six equivalent Cu(1)S4 tetrahedra and corners with six equivalent P(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Cu(1) and three equivalent P(1) atoms to form SCuP3 tetrahedra that share corners with six equivalent S(2)Cu3P tetrahedra and corners with six equivalent S(1)CuP3 tetrahedra. In the second S site, S(2) is bonded to three equivalent Cu(1) and one P(1) atom to form SCu3P tetrahedra that share corners with six equivalent S(2)Cu3P tetrahedra and corners with six equivalent S(1)CuP3 tetrahedra. is represented by the CIF file [CIF]
data_CuPS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.037
_cell_length_b   4.037
_cell_length_c   5.500
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   77.633
_cell_formula_units_Z   1
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  0.333  0.667  0.492  1.0
  P  P1  1  0.000  0.000  0.992  1.0
  S  S2  1  0.333  0.667  0.905  1.0
  S  S3  1  0.000  0.000  0.373  1.0
[/CIF]
.
The crystal structure described by CuPS2 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent Cu(1)S4 tetrahedra and corners with six equivalent P(1)S4 tetrahedra. P(1) is bonded to one S(2) and three equivalent S(1) atoms to form PS4 tetrahedra that share corners with six equivalent Cu(1)S4 tetrahedra and corners with six equivalent P(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Cu(1) and three equivalent P(1) atoms to form SCuP3 tetrahedra that share corners with six equivalent S(2)Cu3P tetrahedra and corners with six equivalent S(1)CuP3 tetrahedra. In the second S site, S(2) is bonded to three equivalent Cu(1) and one P(1) atom to form SCu3P tetrahedra that share corners with six equivalent S(2)Cu3P tetrahedra and corners with six equivalent S(1)CuP3 tetrahedra. is represented by the CIF file [CIF]
data_CuPS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.037
_cell_length_b   4.037
_cell_length_c   5.500
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   77.633
_cell_formula_units_Z   1
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  0.333  0.667  0.492  1.0
  P  P1  1  0.000  0.000  0.992  1.0
  S  S2  1  0.333  0.667  0.905  1.0
  S  S3  1  0.000  0.000  0.373  1.0
[/CIF]
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