data_Cu5S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   10.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu5S3
_chemical_formula_sum   'Cu5 S3'
_cell_volume   110.23
_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  0.0  0.0  0.07  1.0
  Cu  Cu1  1  0.0  0.0  0.56  1.0
  Cu  Cu2  1  0.0  0.0  0.59  1.0
  Cu  Cu3  1  0.65  0.65  0.93  1.0
  Cu  Cu4  1  0.65  0.65  0.22  1.0
  S  S5  1  0.0  0.0  0.0  1.0
  S  S6  1  0.65  0.65  0.67  1.0
  S  S7  1  0.65  0.65  0.48  1.0

data_Cu5S3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   10.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu5S3
_chemical_formula_sum   'Cu10 S6'
_cell_volume   220.45
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.07  1.0
  Cu  Cu1  2  0.0  0.0  0.56  1.0
  Cu  Cu2  2  0.0  0.0  0.59  1.0
  Cu  Cu3  2  0.15  0.5  0.22  1.0
  Cu  Cu4  2  0.15  0.5  0.93  1.0
  S  S5  2  0.0  0.0  0.0  1.0
  S  S6  2  0.15  0.5  0.48  1.0
  S  S7  2  0.15  0.5  0.67  1.0

Cu Cu Cu Cu Cu S S S
Cu Cu Cu Cu Cu S S S 0 5 o o o 0 4 o - o 0 4 - o o 0 4 - - o 1 2 o o o 1 6 - - o 1 7 - - o 2 6 - - o 2 7 - - o 3 5 + + + 3 4 o o + 4 5 + + o 4 7 o o o 6 7 o o o 
Cu5S3 crystallizes in the monoclinic Cm space group. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a single-bond geometry to one Cu(5) and one S(1) atom. The Cu(1)-Cu(5) bond length is 2.20 Å. The Cu(1)-S(1) bond length is 0.74 Å. In the second Cu site, Cu(2) is bonded in a 2-coordinate geometry to one Cu(3) and three equivalent S(3) atoms. The Cu(2)-Cu(3) bond length is 0.36 Å. There is one shorter (1.82 Å) and two longer (2.55 Å) Cu(2)-S(3) bond lengths. In the third Cu site, Cu(3) is bonded in a 2-coordinate geometry to one Cu(2) and three equivalent S(2) atoms. There is one shorter (1.82 Å) and two longer (2.55 Å) Cu(3)-S(2) bond lengths. In the fourth Cu site, Cu(4) is bonded in a 4-coordinate geometry to one S(2) and three equivalent S(1) atoms. The Cu(4)-S(2) bond length is 2.64 Å. There is one shorter (1.80 Å) and two longer (2.54 Å) Cu(4)-S(1) bond lengths. In the fifth Cu site, Cu(5) is bonded in a 2-coordinate geometry to one Cu(1) and one S(3) atom. The Cu(5)-S(3) bond length is 2.64 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one Cu(1) and three equivalent Cu(4) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Cu(4), three equivalent Cu(3), and one S(3) atom. The S(2)-S(3) bond length is 1.93 Å. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Cu(5), three equivalent Cu(2), and one S(2) atom.