data_C3S7O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   9.02
_cell_length_c   12.13
_cell_angle_alpha   102.86
_cell_angle_beta   97.07
_cell_angle_gamma   90.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   C3S7O
_chemical_formula_sum   'C6 S14 O2'
_cell_volume   455.94
_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
  C  C0  1  0.02  0.2  0.45  1.0
  C  C1  1  0.4  0.3  0.68  1.0
  C  C2  1  0.03  0.56  0.77  1.0
  C  C3  1  0.74  0.75  0.95  1.0
  C  C4  1  0.37  0.01  0.04  1.0
  C  C5  1  0.75  0.11  0.27  1.0
  S  S8  1  0.21  0.76  0.82  1.0
  S  S9  1  0.17  0.02  0.15  1.0
  S  S10  1  0.86  0.73  0.04  1.0
  S  S11  1  0.42  0.12  0.12  1.0
  S  S12  1  0.25  0.58  0.94  1.0
  S  S13  1  0.16  0.91  0.49  1.0
  S  S14  1  0.89  0.52  0.87  1.0
  S  S15  1  0.89  0.79  0.85  1.0
  S  S16  1  0.61  0.4  0.23  1.0
  S  S17  1  0.52  0.73  0.79  1.0
  S  S18  1  0.35  0.19  0.6  1.0
  S  S19  1  0.92  0.58  0.69  1.0
  S  S20  1  0.6  0.3  0.58  1.0
  S  S21  1  0.56  0.55  0.9  1.0
  O  O6  1  0.07  0.32  0.95  1.0
  O  O7  1  0.7  0.99  0.77  1.0

data_C3S7O
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.31
_cell_length_b   9.02
_cell_length_c   12.13
_cell_angle_alpha   102.86
_cell_angle_beta   97.07
_cell_angle_gamma   90.29
_symmetry_Int_Tables_number   2
_chemical_formula_structural   C3S7O
_chemical_formula_sum   'C6 S14 O2'
_cell_volume   455.94
_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
  C  C0  2  0.01  0.15  0.32  1.0
  C  C1  2  0.35  0.59  0.59  1.0
  C  C2  2  0.36  0.96  0.91  1.0
  S  S3  2  0.04  0.96  0.76  1.0
  S  S4  2  0.14  0.57  0.42  1.0
  S  S5  2  0.18  0.39  0.54  1.0
  S  S6  2  0.22  0.14  0.21  1.0
  S  S7  2  0.23  0.24  0.87  1.0
  S  S8  2  0.47  0.57  0.67  1.0
  S  S9  2  0.5  0.64  0.49  1.0
  O  O10  2  0.31  0.84  0.41  1.0

C C C C C C S S S S S S S S S S S S S S O O