data_CuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   5.92
_cell_length_c   3.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuS3
_chemical_formula_sum   'Cu1 S3'
_cell_volume   66.22
_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  0.5  0.96  0.68  1.0
  S  S1  1  0.0  0.96  0.84  1.0
  S  S2  1  0.0  0.0  0.31  1.0
  S  S3  1  0.5  0.0  0.09  1.0

data_CuS3
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.72
_cell_length_b   3.01
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CuS3
_chemical_formula_sum   'Cu1 S3'
_cell_volume   66.22
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.32  0.5  0.04  1.0
  S  S1  1  0.16  0.0  0.04  1.0
  S  S2  1  0.69  0.0  0.0  1.0
  S  S3  1  0.91  0.5  0.0  1.0

Cu S S S