The compound described by Cu2SiS3 is Enargite-like structured and crystallizes in the orthorhombic Fdd2 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with three equivalent Cu(3)S4 tetrahedra, and corners with five equivalent Si(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(3)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with six equivalent Si(1)S4 tetrahedra. In the third Cu site, Cu(3) is bonded to two equivalent S(2) and two equivalent S(3) 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. Si(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form SiS4 tetrahedra that share corners with two equivalent Cu(3)S4 tetrahedra, corners with two equivalent Si(1)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, and corners with five 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 three equivalent S(1)Cu2Si2 tetrahedra, corners with four equivalent S(3)Cu3Si tetrahedra, and corners with five equivalent S(2)Cu3Si tetrahedra. In the second S site, S(2) is bonded to one Cu(1), one Cu(2), one Cu(3), and one Si(1) atom to form SCu3Si tetrahedra that share corners with two equivalent S(2)Cu3Si tetrahedra, corners with five equivalent S(1)Cu2Si2 tetrahedra, and corners with five equivalent S(3)Cu3Si tetrahedra. In the third S site, S(3) is bonded to one Cu(3), two equivalent Cu(1), and one Si(1) atom to form SCu3Si tetrahedra that share corners with three equivalent S(3)Cu3Si tetrahedra, corners with four equivalent S(1)Cu2Si2 tetrahedra, and corners with five 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   12.274
_cell_length_b   11.733
_cell_length_c   6.353
_cell_angle_alpha   79.424
_cell_angle_beta   69.994
_cell_angle_gamma   30.582
_symmetry_Int_Tables_number   1
_cell_volume   425.422
_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  0.588  0.248  0.241  1.0
  Cu  Cu1  1  0.921  0.579  0.921  1.0
  Cu  Cu2  1  0.241  0.923  0.588  1.0
  Cu  Cu3  1  0.002  0.662  0.327  1.0
  Cu  Cu4  1  0.327  0.009  0.002  1.0
  Cu  Cu5  1  0.671  0.329  0.671  1.0
  Cu  Cu6  1  0.416  0.084  0.416  1.0
  Cu  Cu7  1  0.166  0.834  0.166  1.0
  Si  Si8  1  0.764  0.402  0.068  1.0
  Si  Si9  1  0.068  0.766  0.764  1.0
  Si  Si10  1  0.484  0.182  0.848  1.0
  Si  Si11  1  0.848  0.486  0.484  1.0
  S  S12  1  0.711  0.618  0.864  1.0
  S  S13  1  0.047  0.942  0.549  1.0
  S  S14  1  0.384  0.284  0.197  1.0
  S  S15  1  0.197  0.135  0.384  1.0
  S  S16  1  0.549  0.462  0.047  1.0
  S  S17  1  0.864  0.807  0.711  1.0
  S  S18  1  0.308  0.203  0.788  1.0
  S  S19  1  0.632  0.539  0.443  1.0
  S  S20  1  0.966  0.866  0.115  1.0
  S  S21  1  0.443  0.386  0.632  1.0
  S  S22  1  0.788  0.701  0.308  1.0
  S  S23  1  0.115  0.053  0.966  1.0
[/CIF]
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The compound described by Cu2SiS3 is Enargite-like structured and crystallizes in the orthorhombic Fdd2 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with three equivalent Cu(3)S4 tetrahedra, and corners with five equivalent Si(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(3)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with six equivalent Si(1)S4 tetrahedra. In the third Cu site, Cu(3) is bonded to two equivalent S(2) and two equivalent S(3) 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. Si(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form SiS4 tetrahedra that share corners with two equivalent Cu(3)S4 tetrahedra, corners with two equivalent Si(1)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, and corners with five 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 three equivalent S(1)Cu2Si2 tetrahedra, corners with four equivalent S(3)Cu3Si tetrahedra, and corners with five equivalent S(2)Cu3Si tetrahedra. In the second S site, S(2) is bonded to one Cu(1), one Cu(2), one Cu(3), and one Si(1) atom to form SCu3Si tetrahedra that share corners with two equivalent S(2)Cu3Si tetrahedra, corners with five equivalent S(1)Cu2Si2 tetrahedra, and corners with five equivalent S(3)Cu3Si tetrahedra. In the third S site, S(3) is bonded to one Cu(3), two equivalent Cu(1), and one Si(1) atom to form SCu3Si tetrahedra that share corners with three equivalent S(3)Cu3Si tetrahedra, corners with four equivalent S(1)Cu2Si2 tetrahedra, and corners with five 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   12.274
_cell_length_b   11.733
_cell_length_c   6.353
_cell_angle_alpha   79.424
_cell_angle_beta   69.994
_cell_angle_gamma   30.582
_symmetry_Int_Tables_number   1
_cell_volume   425.422
_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  0.588  0.248  0.241  1.0
  Cu  Cu1  1  0.921  0.579  0.921  1.0
  Cu  Cu2  1  0.241  0.923  0.588  1.0
  Cu  Cu3  1  0.002  0.662  0.327  1.0
  Cu  Cu4  1  0.327  0.009  0.002  1.0
  Cu  Cu5  1  0.671  0.329  0.671  1.0
  Cu  Cu6  1  0.416  0.084  0.416  1.0
  Cu  Cu7  1  0.166  0.834  0.166  1.0
  Si  Si8  1  0.764  0.402  0.068  1.0
  Si  Si9  1  0.068  0.766  0.764  1.0
  Si  Si10  1  0.484  0.182  0.848  1.0
  Si  Si11  1  0.848  0.486  0.484  1.0
  S  S12  1  0.711  0.618  0.864  1.0
  S  S13  1  0.047  0.942  0.549  1.0
  S  S14  1  0.384  0.284  0.197  1.0
  S  S15  1  0.197  0.135  0.384  1.0
  S  S16  1  0.549  0.462  0.047  1.0
  S  S17  1  0.864  0.807  0.711  1.0
  S  S18  1  0.308  0.203  0.788  1.0
  S  S19  1  0.632  0.539  0.443  1.0
  S  S20  1  0.966  0.866  0.115  1.0
  S  S21  1  0.443  0.386  0.632  1.0
  S  S22  1  0.788  0.701  0.308  1.0
  S  S23  1  0.115  0.053  0.966  1.0
[/CIF]
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