data_PtS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35
_cell_length_b   7.35
_cell_length_c   3.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PtS3
_chemical_formula_sum   'Pt2 S6'
_cell_volume   156.5
_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
  Pt  Pt0  1  0.0  0.24  0.84  1.0
  Pt  Pt1  1  0.67  0.12  0.51  1.0
  S  S2  1  0.0  0.53  0.51  1.0
  S  S3  1  0.49  0.1  0.51  1.0
  S  S4  1  0.51  0.1  0.51  1.0
  S  S5  1  0.67  0.84  0.84  1.0
  S  S6  1  0.19  0.26  0.84  1.0
  S  S7  1  0.16  0.26  0.84  1.0

data_PtS3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.35
_cell_length_b   7.35
_cell_length_c   7.35
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   PtS3
_chemical_formula_sum   'Pt2 S6'
_cell_volume   156.5
_cell_formula_units_Z   2
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
  Pt  Pt0  2  0.34  0.34  0.94  1.0
  S  S1  2  0.34  0.15  0.92  1.0
  S  S2  2  0.34  0.18  0.92  1.0
  S  S3  2  0.34  0.66  0.35  1.0

Pt Pt S S S S S S