data_PS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.78
_cell_length_b   8.3
_cell_length_c   25.53
_cell_angle_alpha   90.0
_cell_angle_beta   101.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PS
_chemical_formula_sum   'P8 S8'
_cell_volume   2028.87
_cell_formula_units_Z   8
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
  P  P0  1  0.97  0.81  0.22  1.0
  P  P1  1  0.03  0.81  0.35  1.0
  P  P2  1  0.16  0.61  0.31  1.0
  P  P3  1  0.84  0.61  0.25  1.0
  P  P4  1  0.47  0.31  0.22  1.0
  P  P5  1  0.53  0.31  0.35  1.0
  P  P6  1  0.66  0.11  0.31  1.0
  P  P7  1  0.34  0.11  0.25  1.0
  S  S8  1  0.0  0.44  0.28  1.0
  S  S9  1  0.0  0.98  0.28  1.0
  S  S10  1  0.18  0.71  0.24  1.0
  S  S11  1  0.82  0.71  0.32  1.0
  S  S12  1  0.5  0.94  0.28  1.0
  S  S13  1  0.5  0.48  0.28  1.0
  S  S14  1  0.68  0.21  0.24  1.0
  S  S15  1  0.32  0.21  0.32  1.0

P P P P S S S S 0 3 o o o 0 6 o - o 0 5 o o o 1 7 o o o 1 5 o o o 1 2 o - o 2 4 o o o 2 6 o o o 3 7 o o o 3 4 o - o 
data_PS
_symmetry_space_group_name_H-M   C2
_cell_length_a   9.78
_cell_length_b   8.3
_cell_length_c   25.42
_cell_angle_alpha   90.0
_cell_angle_beta   100.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   5
_chemical_formula_structural   PS
_chemical_formula_sum   'P8 S8'
_cell_volume   2028.87
_cell_formula_units_Z   8
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
  P  P0  4  0.04  0.9  0.56  1.0
  P  P1  4  0.13  0.11  0.47  1.0
  S  S2  4  0.22  0.01  0.54  1.0
  S  S3  2  0.0  0.28  0.5  1.0
  S  S4  2  0.0  0.74  0.5  1.0
