The structure described by CuPSe2 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. Cu(1) is bonded to one Se(1) and three equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with six equivalent Cu(1)Se4 tetrahedra and corners with six equivalent P(1)Se4 tetrahedra. P(1) is bonded to one Se(2) and three equivalent Se(1) atoms to form PSe4 tetrahedra that share corners with six equivalent Cu(1)Se4 tetrahedra and corners with six equivalent P(1)Se4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cu(1) and three equivalent P(1) atoms to form SeCuP3 tetrahedra that share corners with six equivalent Se(2)Cu3P tetrahedra and corners with six equivalent Se(1)CuP3 tetrahedra. In the second Se site, Se(2) is bonded to three equivalent Cu(1) and one P(1) atom to form SeCu3P tetrahedra that share corners with six equivalent Se(2)Cu3P tetrahedra and corners with six equivalent Se(1)CuP3 tetrahedra. is represented by the CIF file [CIF]
data_CuPSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.261
_cell_length_b   4.261
_cell_length_c   5.798
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   91.154
_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  0.000  0.000  0.487  1.0
  P  P1  1  0.667  0.333  0.990  1.0
  Se  Se2  1  0.000  0.000  0.902  1.0
  Se  Se3  1  0.667  0.333  0.382  1.0
[/CIF]
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The structure described by CuPSe2 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. Cu(1) is bonded to one Se(1) and three equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with six equivalent Cu(1)Se4 tetrahedra and corners with six equivalent P(1)Se4 tetrahedra. P(1) is bonded to one Se(2) and three equivalent Se(1) atoms to form PSe4 tetrahedra that share corners with six equivalent Cu(1)Se4 tetrahedra and corners with six equivalent P(1)Se4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cu(1) and three equivalent P(1) atoms to form SeCuP3 tetrahedra that share corners with six equivalent Se(2)Cu3P tetrahedra and corners with six equivalent Se(1)CuP3 tetrahedra. In the second Se site, Se(2) is bonded to three equivalent Cu(1) and one P(1) atom to form SeCu3P tetrahedra that share corners with six equivalent Se(2)Cu3P tetrahedra and corners with six equivalent Se(1)CuP3 tetrahedra. is represented by the CIF file [CIF]
data_CuPSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.261
_cell_length_b   4.261
_cell_length_c   5.798
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   91.154
_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  0.000  0.000  0.487  1.0
  P  P1  1  0.667  0.333  0.990  1.0
  Se  Se2  1  0.000  0.000  0.902  1.0
  Se  Se3  1  0.667  0.333  0.382  1.0
[/CIF]
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