data_S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.85
_cell_length_b   11.85
_cell_length_c   9.66
_cell_angle_alpha   101.17
_cell_angle_beta   101.17
_cell_angle_gamma   50.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   S
_chemical_formula_sum   S32
_cell_volume   1019.73
_cell_formula_units_Z   32
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
  S  S0  1  0.92  0.25  0.31  1.0
  S  S1  1  0.68  0.04  0.9  1.0
  S  S2  1  0.51  0.1  0.4  1.0
  S  S3  1  0.91  0.83  0.74  1.0
  S  S4  1  0.88  0.64  0.37  1.0
  S  S5  1  0.05  0.12  0.96  1.0
  S  S6  1  0.52  0.83  0.98  1.0
  S  S7  1  0.35  0.88  0.48  1.0
  S  S8  1  0.85  0.36  0.09  1.0
  S  S9  1  0.88  0.17  0.45  1.0
  S  S10  1  0.52  0.36  0.06  1.0
  S  S11  1  0.52  0.25  0.41  1.0
  S  S12  1  0.75  0.04  0.82  1.0
  S  S13  1  0.75  0.35  1.0  1.0
  S  S14  1  0.48  0.75  0.13  1.0
  S  S15  1  0.49  0.17  0.7  1.0
  S  S16  1  0.62  0.35  0.16  1.0
  S  S17  1  0.88  0.75  0.03  1.0
  S  S18  1  0.55  0.64  0.35  1.0
  S  S19  1  0.72  0.96  0.54  1.0
  S  S20  1  0.33  0.37  0.52  1.0
  S  S21  1  0.01  0.88  0.68  1.0
  S  S22  1  0.78  0.65  0.28  1.0
  S  S23  1  0.39  0.12  0.76  1.0
  S  S24  1  0.07  0.63  0.92  1.0
  S  S25  1  0.64  0.96  0.62  1.0
  S  S26  1  0.48  0.9  0.12  1.0
  S  S27  1  0.04  0.37  0.64  1.0
  S  S28  1  0.65  0.65  0.44  1.0
  S  S29  1  0.92  0.1  0.32  1.0
  S  S30  1  0.89  0.9  0.03  1.0
  S  S31  1  0.36  0.63  0.8  1.0

data_S
_symmetry_space_group_name_H-M   P-1
_cell_length_a   9.66
_cell_length_b   10.07
_cell_length_c   11.85
_cell_angle_alpha   115.13
_cell_angle_beta   101.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   S
_chemical_formula_sum   S32
_cell_volume   1019.73
_cell_formula_units_Z   32
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
  S  S0  2  0.02  0.83  0.05  1.0
  S  S1  2  0.04  0.12  0.8  1.0
  S  S2  2  0.08  0.63  0.29  1.0
  S  S3  2  0.1  0.04  0.09  1.0
  S  S4  2  0.18  0.04  0.02  1.0
  S  S5  2  0.2  0.63  0.01  1.0
  S  S6  2  0.24  0.12  0.46  1.0
  S  S7  2  0.26  0.83  0.65  1.0
  S  S8  2  0.28  0.35  0.4  1.0
  S  S9  2  0.31  0.75  0.93  1.0
  S  S10  2  0.32  0.9  0.1  1.0
  S  S11  2  0.35  0.36  0.18  1.0
  S  S12  2  0.37  0.36  0.51  1.0
  S  S13  2  0.4  0.9  0.68  1.0
  S  S14  2  0.41  0.75  0.53  1.0
  S  S15  2  0.44  0.35  0.27  1.0

S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S
S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 0 29 o o o 0 9 o o o 0 27 + o o 1 12 o o o 1 30 o - + 2 19 o - o 2 11 o o o 3 12 o + o 3 21 + o o 3 31 + o o 4 22 o o o 4 27 + o o 5 8 - o + 5 13 - o o 6 26 o o + 6 14 o o + 6 31 o o o 7 28 o o o 7 18 o o o 8 13 o o - 9 29 o o o 9 27 + o o 10 16 o o o 10 31 o o - 11 20 o o o 13 31 o o o 14 26 o o o 14 31 o o - 15 23 o o o 15 25 o - o 15 27 o o o 17 24 + o - 17 30 o o o 18 28 o o o 19 25 o o o 20 27 o o o 20 31 o o o 21 31 o o o 23 27 o o o 24 27 o o o 24 31 o o o 27 28 - o o 