data_Cu2SiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2SiS3
_chemical_formula_sum   'Cu4 Si2 S6'
_cell_volume   214.52
_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  0.11  0.0  0.32  1.0
  Cu  Cu1  1  0.13  0.68  0.32  1.0
  Cu  Cu2  1  0.95  0.82  0.32  1.0
  Cu  Cu3  1  0.0  0.0  0.26  1.0
  Si  Si10  1  0.0  0.67  0.23  1.0
  Si  Si11  1  0.18  0.84  0.23  1.0
  S  S4  1  0.05  0.56  0.04  1.0
  S  S5  1  0.25  0.0  0.04  1.0
  S  S6  1  0.88  0.95  0.04  1.0
  S  S7  1  0.0  0.0  0.02  1.0
  S  S8  1  0.18  0.84  0.16  1.0
  S  S9  1  0.0  0.67  0.16  1.0

data_Cu2SiS3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.13
_cell_length_b   6.36
_cell_length_c   6.36
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2SiS3
_chemical_formula_sum   'Cu4 Si2 S6'
_cell_volume   214.52
_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
  Si  Si0  1  0.23  -0.0  0.67  1.0
  Si  Si1  1  0.23  0.18  0.84  1.0
  Cu  Cu2  1  0.26  0.0  0.0  1.0
  Cu  Cu3  1  0.32  0.11  0.0  1.0
  Cu  Cu4  1  0.32  0.13  0.68  1.0
  Cu  Cu5  1  0.32  0.95  0.82  1.0
  S  S6  1  0.02  0.0  0.0  1.0
  S  S7  1  0.04  0.05  0.56  1.0
  S  S8  1  0.04  0.25  0.0  1.0
  S  S9  1  0.04  0.88  0.95  1.0
  S  S10  1  0.16  -0.0  0.67  1.0
  S  S11  1  0.16  0.18  0.84  1.0

Cu Cu Cu Cu Si Si S S S S S S
Cu2SiS3 is Hg_xSn structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Cu2SiS3 cluster. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to one Cu(3) and one Cu(4) atom. The Cu(1)-Cu(3) bond length is 1.07 Å. The Cu(1)-Cu(4) bond length is 0.78 Å. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one Si(1), one Si(2), and one S(1) atom. The Cu(2)-Si(1) bond length is 0.95 Å. The Cu(2)-Si(2) bond length is 1.02 Å. The Cu(2)-S(1) bond length is 1.84 Å. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(4), one Si(1), and one Si(2) atom. The Cu(3)-Cu(4) bond length is 1.08 Å. The Cu(3)-Si(1) bond length is 1.30 Å. The Cu(3)-Si(2) bond length is 1.54 Å. In the fourth Cu site, Cu(4) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(3), one S(3), and one S(4) atom. The Cu(4)-S(3) bond length is 1.47 Å. The Cu(4)-S(4) bond length is 1.42 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a single-bond geometry to one Cu(2), one Cu(3), and one S(6) atom. The Si(1)-S(6) bond length is 0.40 Å. In the second Si site, Si(2) is bonded in a single-bond geometry to one Cu(2), one Cu(3), and one S(5) atom. The Si(2)-S(5) bond length is 0.40 Å. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one Cu(2) and one S(6) atom. The S(1)-S(6) bond length is 1.19 Å. In the second S site, S(2) is bonded in a distorted single-bond geometry to one S(5) atom. The S(2)-S(5) bond length is 1.17 Å. In the third S site, S(3) is bonded in a 2-coordinate geometry to one Cu(4) and one S(4) atom. The S(3)-S(4) bond length is 0.70 Å. In the fourth S site, S(4) is bonded in a 2-coordinate geometry to one Cu(4) and one S(3) atom. In the fifth S site, S(5) is bonded in a single-bond geometry to one Si(2) and one S(2) atom. In the sixth S site, S(6) is bonded in a single-bond geometry to one Si(1) and one S(1) atom.