data_SnSO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   7.2
_cell_length_c   8.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnSO4
_chemical_formula_sum   'Sn4 S4 O16'
_cell_volume   350.17
_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
  Sn  Sn20  1  0.34  0.11  0.83  1.0
  Sn  Sn21  1  0.04  0.71  0.41  1.0
  Sn  Sn22  1  0.08  0.09  1.0  1.0
  Sn  Sn23  1  0.39  0.49  0.41  1.0
  S  S16  1  0.33  0.84  0.78  1.0
  S  S17  1  0.14  0.24  0.63  1.0
  S  S18  1  0.1  0.36  0.04  1.0
  S  S19  1  0.28  0.96  0.19  1.0
  O  O0  1  0.53  0.73  0.57  1.0
  O  O1  1  0.94  0.13  0.84  1.0
  O  O2  1  0.89  0.47  0.25  1.0
  O  O3  1  0.49  0.07  0.98  1.0
  O  O4  1  0.09  0.69  0.62  1.0
  O  O5  1  0.38  0.09  0.79  1.0
  O  O6  1  0.34  0.51  0.2  1.0
  O  O7  1  0.04  0.11  0.03  1.0
  O  O8  1  0.31  0.82  0.68  1.0
  O  O9  1  0.15  0.22  0.73  1.0
  O  O10  1  0.11  0.38  0.14  1.0
  O  O11  1  0.27  0.98  0.09  1.0
  O  O12  1  0.37  0.27  0.13  1.0
  O  O13  1  0.01  0.67  0.1  1.0
  O  O14  1  0.06  0.93  0.69  1.0
  O  O15  1  0.41  0.53  0.72  1.0

data_SnSO4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.51
_cell_length_b   7.2
_cell_length_c   8.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   SnSO4
_chemical_formula_sum   'Sn4 S4 O16'
_cell_volume   350.17
_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
  Sn  Sn0  2  0.13  0.01  0.41  1.0
  Sn  Sn1  2  0.17  0.39  0.0  1.0
  S  S2  2  0.07  0.86  0.78  1.0
  S  S3  2  0.11  0.74  0.37  1.0
  O  O4  2  0.06  0.88  0.68  1.0
  O  O5  2  0.1  0.72  0.27  1.0
  O  O6  2  0.12  0.41  0.79  1.0
  O  O7  2  0.16  0.17  0.72  1.0
  O  O8  2  0.17  0.99  0.38  1.0
  O  O9  2  0.2  0.43  0.31  1.0
  O  O10  2  0.27  0.97  0.57  1.0
  O  O11  2  0.32  0.63  0.16  1.0

Sn Sn Sn Sn S S S S O O O O O O O O O O O O O O O O