data_PbSO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.05
_cell_length_b   5.57
_cell_length_c   6.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbSO3
_chemical_formula_sum   'Pb4 S4 O12'
_cell_volume   309.88
_cell_formula_units_Z   4
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
  Pb  Pb0  1  0.5  0.39  0.48  1.0
  Pb  Pb1  1  0.55  0.18  0.43  1.0
  Pb  Pb2  1  0.58  0.18  0.93  1.0
  Pb  Pb3  1  0.48  0.39  0.98  1.0
  S  S4  1  0.77  0.18  0.43  1.0
  S  S5  1  0.28  0.39  0.48  1.0
  S  S6  1  0.31  0.39  0.88  1.0
  S  S7  1  0.75  0.18  0.03  1.0
  O  O8  1  0.5  0.17  0.42  1.0
  O  O9  1  0.55  0.95  0.49  1.0
  O  O10  1  0.53  0.4  0.96  1.0
  O  O11  1  0.53  0.62  0.94  1.0
  O  O12  1  0.55  0.4  0.49  1.0
  O  O13  1  0.5  0.62  0.42  1.0
  O  O14  1  0.53  0.17  0.94  1.0
  O  O15  1  0.53  0.95  0.96  1.0
  O  O16  1  0.51  0.18  0.11  1.0
  O  O17  1  0.54  0.39  0.8  1.0
  O  O18  1  0.51  0.39  0.56  1.0
  O  O19  1  0.54  0.18  0.34  1.0

data_PbSO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.57
_cell_length_b   6.91
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   PbSO3
_chemical_formula_sum   'Pb4 S4 O12'
_cell_volume   309.88
_cell_formula_units_Z   4
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
  Pb  Pb0  2  0.11  0.02  0.48  1.0
  Pb  Pb1  2  0.11  0.52  0.45  1.0
  S  S2  2  0.11  0.03  0.25  1.0
  S  S3  2  0.11  0.43  0.28  1.0
  O  O4  2  0.11  0.11  0.49  1.0
  O  O5  2  0.11  0.34  0.51  1.0
  O  O6  2  0.12  0.51  0.5  1.0
  O  O7  2  0.12  0.04  0.53  1.0
  O  O8  2  0.33  0.49  0.5  1.0
  O  O9  2  0.33  0.96  0.47  1.0

Pb Pb Pb Pb S S S S O O O O O O O O O O O O
Pb Pb Pb Pb S S S S O O O O O O O O O O O O 0 12 o o o 0 5 o o o 0 13 o o o 0 18 o o o 1 8 o o o 1 4 o o o 1 9 o - o 1 19 o o o 2 14 o o o 2 7 o o + 2 15 o - o 2 16 o o + 3 10 o o o 3 6 o o o 3 11 o o o 3 17 o o o 4 8 o o o 4 9 o - o 4 19 o o o 4 12 o o o 5 8 o o o 5 13 o o o 5 18 o o o 5 12 o o o 6 10 o o o 7 14 o o - 8 9 o - o 8 19 o o o 10 11 o o o 10 17 o o o 12 13 o o o 12 18 o o o 14 15 o - o 14 16 o o + 