The structure described by Cu3P(SeS)2 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Se(1), one Se(2), and two equivalent S(1) atoms to form CuSe2S2 tetrahedra that share corners with four equivalent P(1)Se2S2 tetrahedra and corners with eight equivalent Cu(2)Se2S2 tetrahedra. In the second Cu site, Cu(2) is bonded to one Se(1), one Se(2), and two equivalent S(1) atoms to form CuSe2S2 tetrahedra that share corners with four equivalent Cu(1)Se2S2 tetrahedra, corners with four equivalent Cu(2)Se2S2 tetrahedra, and corners with four equivalent P(1)Se2S2 tetrahedra. P(1) is bonded to one Se(1), one Se(2), and two equivalent S(1) atoms to form PSe2S2 tetrahedra that share corners with four equivalent Cu(1)Se2S2 tetrahedra and corners with eight equivalent Cu(2)Se2S2 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cu(1), two equivalent Cu(2), and one P(1) atom to form SeCu3P tetrahedra that share corners with four equivalent Se(2)Cu3P tetrahedra and corners with eight equivalent S(1)Cu3P tetrahedra. In the second Se site, Se(2) is bonded to one Cu(1), two equivalent Cu(2), and one P(1) atom to form SeCu3P tetrahedra that share corners with four equivalent Se(1)Cu3P tetrahedra and corners with eight equivalent S(1)Cu3P tetrahedra. S(1) is bonded to one Cu(1), two equivalent Cu(2), and one P(1) atom to form SCu3P tetrahedra that share corners with four equivalent Se(1)Cu3P tetrahedra, corners with four equivalent Se(2)Cu3P tetrahedra, and corners with four equivalent S(1)Cu3P tetrahedra. is represented by the CIF card [CIF]
data_Cu3P(SeS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.286
_cell_length_b   6.557
_cell_length_c   7.418
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   305.737
_cell_formula_units_Z   2
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  0.527  0.833  0.500  1.0
  Cu  Cu1  1  0.027  0.167  0.000  1.0
  Cu  Cu2  1  0.487  0.341  0.246  1.0
  Cu  Cu3  1  0.487  0.341  0.754  1.0
  Cu  Cu4  1  0.987  0.659  0.254  1.0
  Cu  Cu5  1  0.987  0.659  0.746  1.0
  P  P6  1  0.020  0.183  0.500  1.0
  P  P7  1  0.520  0.817  0.000  1.0
  Se  Se8  1  0.658  0.180  0.500  1.0
  Se  Se9  1  0.158  0.820  0.000  1.0
  Se  Se10  1  0.140  0.858  0.500  1.0
  Se  Se11  1  0.640  0.142  0.000  1.0
  S  S12  1  0.128  0.338  0.264  1.0
  S  S13  1  0.128  0.338  0.736  1.0
  S  S14  1  0.628  0.662  0.236  1.0
  S  S15  1  0.628  0.662  0.764  1.0
[/CIF]
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The structure described by Cu3P(SeS)2 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Se(1), one Se(2), and two equivalent S(1) atoms to form CuSe2S2 tetrahedra that share corners with four equivalent P(1)Se2S2 tetrahedra and corners with eight equivalent Cu(2)Se2S2 tetrahedra. In the second Cu site, Cu(2) is bonded to one Se(1), one Se(2), and two equivalent S(1) atoms to form CuSe2S2 tetrahedra that share corners with four equivalent Cu(1)Se2S2 tetrahedra, corners with four equivalent Cu(2)Se2S2 tetrahedra, and corners with four equivalent P(1)Se2S2 tetrahedra. P(1) is bonded to one Se(1), one Se(2), and two equivalent S(1) atoms to form PSe2S2 tetrahedra that share corners with four equivalent Cu(1)Se2S2 tetrahedra and corners with eight equivalent Cu(2)Se2S2 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cu(1), two equivalent Cu(2), and one P(1) atom to form SeCu3P tetrahedra that share corners with four equivalent Se(2)Cu3P tetrahedra and corners with eight equivalent S(1)Cu3P tetrahedra. In the second Se site, Se(2) is bonded to one Cu(1), two equivalent Cu(2), and one P(1) atom to form SeCu3P tetrahedra that share corners with four equivalent Se(1)Cu3P tetrahedra and corners with eight equivalent S(1)Cu3P tetrahedra. S(1) is bonded to one Cu(1), two equivalent Cu(2), and one P(1) atom to form SCu3P tetrahedra that share corners with four equivalent Se(1)Cu3P tetrahedra, corners with four equivalent Se(2)Cu3P tetrahedra, and corners with four equivalent S(1)Cu3P tetrahedra. is represented by the CIF card [CIF]
data_Cu3P(SeS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.286
_cell_length_b   6.557
_cell_length_c   7.418
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   305.737
_cell_formula_units_Z   2
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  0.527  0.833  0.500  1.0
  Cu  Cu1  1  0.027  0.167  0.000  1.0
  Cu  Cu2  1  0.487  0.341  0.246  1.0
  Cu  Cu3  1  0.487  0.341  0.754  1.0
  Cu  Cu4  1  0.987  0.659  0.254  1.0
  Cu  Cu5  1  0.987  0.659  0.746  1.0
  P  P6  1  0.020  0.183  0.500  1.0
  P  P7  1  0.520  0.817  0.000  1.0
  Se  Se8  1  0.658  0.180  0.500  1.0
  Se  Se9  1  0.158  0.820  0.000  1.0
  Se  Se10  1  0.140  0.858  0.500  1.0
  Se  Se11  1  0.640  0.142  0.000  1.0
  S  S12  1  0.128  0.338  0.264  1.0
  S  S13  1  0.128  0.338  0.736  1.0
  S  S14  1  0.628  0.662  0.236  1.0
  S  S15  1  0.628  0.662  0.764  1.0
[/CIF]
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