data_Cu3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   133.84
_cell_angle_beta   133.84
_cell_angle_gamma   67.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3S
_chemical_formula_sum   'Cu3 S1'
_cell_volume   50.76
_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  0.81  0.0  0.93  1.0
  Cu  Cu1  1  0.0  0.0  0.85  1.0
  Cu  Cu2  1  0.0  0.81  0.93  1.0
  S  S3  1  0.0  0.0  0.0  1.0

data_Cu3S
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   4.63
_cell_angle_alpha   90.0
_cell_angle_beta   123.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu3S
_chemical_formula_sum   'Cu6 S2'
_cell_volume   101.52
_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  4  0.48  0.41  0.89  1.0
  Cu  Cu1  2  0.15  0.0  0.15  1.0
  S  S2  2  0.0  0.0  0.0  1.0

Cu Cu Cu S