The material described by Cu2SiS3 is Enargite-like structured and crystallizes in the trigonal P31m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Si(1)S4 tetrahedra, and corners with six equivalent Cu(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to one S(3) and three equivalent S(1) atoms to form CuS4 tetrahedra that share corners with six equivalent Cu(1)S4 tetrahedra and corners with six equivalent Si(1)S4 tetrahedra. Si(1) is bonded to one S(2) and three equivalent S(1) atoms to form SiS4 tetrahedra that share corners with three equivalent Cu(2)S4 tetrahedra, corners with three equivalent Si(1)S4 tetrahedra, and corners with six equivalent Cu(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cu(1), one Cu(2), and two equivalent Si(1) atoms to form SCu2Si2 tetrahedra that share corners with two equivalent S(3)Cu4 tetrahedra, corners with four equivalent S(2)Cu3Si tetrahedra, and corners with six equivalent S(1)Cu2Si2 tetrahedra. In the second S site, S(2) is bonded to three equivalent Cu(1) and one Si(1) atom to form SCu3Si tetrahedra that share corners with three equivalent S(2)Cu3Si tetrahedra, corners with three equivalent S(3)Cu4 tetrahedra, and corners with six equivalent S(1)Cu2Si2 tetrahedra. In the third S site, S(3) is bonded to one Cu(2) and three equivalent Cu(1) atoms to form SCu4 tetrahedra that share corners with six equivalent S(1)Cu2Si2 tetrahedra and corners with six equivalent S(2)Cu3Si tetrahedra. is represented by the CIF card [CIF]
data_Cu2SiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.367
_cell_length_b   6.367
_cell_length_c   6.143
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   215.667
_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  0.669  0.669  0.379  1.0
  Cu  Cu1  1  0.000  0.000  0.858  1.0
  Cu  Cu2  1  0.000  0.331  0.379  1.0
  Cu  Cu3  1  0.331  0.000  0.379  1.0
  Si  Si4  1  0.667  0.333  0.854  1.0
  Si  Si5  1  0.333  0.667  0.854  1.0
  S  S6  1  0.647  0.647  0.007  1.0
  S  S7  1  0.353  0.000  0.007  1.0
  S  S8  1  0.333  0.667  0.517  1.0
  S  S9  1  0.000  0.353  0.007  1.0
  S  S10  1  0.000  0.000  0.493  1.0
  S  S11  1  0.667  0.333  0.517  1.0
[/CIF]
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The material described by Cu2SiS3 is Enargite-like structured and crystallizes in the trigonal P31m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Si(1)S4 tetrahedra, and corners with six equivalent Cu(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to one S(3) and three equivalent S(1) atoms to form CuS4 tetrahedra that share corners with six equivalent Cu(1)S4 tetrahedra and corners with six equivalent Si(1)S4 tetrahedra. Si(1) is bonded to one S(2) and three equivalent S(1) atoms to form SiS4 tetrahedra that share corners with three equivalent Cu(2)S4 tetrahedra, corners with three equivalent Si(1)S4 tetrahedra, and corners with six equivalent Cu(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cu(1), one Cu(2), and two equivalent Si(1) atoms to form SCu2Si2 tetrahedra that share corners with two equivalent S(3)Cu4 tetrahedra, corners with four equivalent S(2)Cu3Si tetrahedra, and corners with six equivalent S(1)Cu2Si2 tetrahedra. In the second S site, S(2) is bonded to three equivalent Cu(1) and one Si(1) atom to form SCu3Si tetrahedra that share corners with three equivalent S(2)Cu3Si tetrahedra, corners with three equivalent S(3)Cu4 tetrahedra, and corners with six equivalent S(1)Cu2Si2 tetrahedra. In the third S site, S(3) is bonded to one Cu(2) and three equivalent Cu(1) atoms to form SCu4 tetrahedra that share corners with six equivalent S(1)Cu2Si2 tetrahedra and corners with six equivalent S(2)Cu3Si tetrahedra. is represented by the CIF card [CIF]
data_Cu2SiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.367
_cell_length_b   6.367
_cell_length_c   6.143
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   215.667
_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  0.669  0.669  0.379  1.0
  Cu  Cu1  1  0.000  0.000  0.858  1.0
  Cu  Cu2  1  0.000  0.331  0.379  1.0
  Cu  Cu3  1  0.331  0.000  0.379  1.0
  Si  Si4  1  0.667  0.333  0.854  1.0
  Si  Si5  1  0.333  0.667  0.854  1.0
  S  S6  1  0.647  0.647  0.007  1.0
  S  S7  1  0.353  0.000  0.007  1.0
  S  S8  1  0.333  0.667  0.517  1.0
  S  S9  1  0.000  0.353  0.007  1.0
  S  S10  1  0.000  0.000  0.493  1.0
  S  S11  1  0.667  0.333  0.517  1.0
[/CIF]
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