data_BaH6C6S2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.24
_cell_length_b   8.67
_cell_length_c   9.08
_cell_angle_alpha   98.09
_cell_angle_beta   95.31
_cell_angle_gamma   94.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaH6C6S2O9
_chemical_formula_sum   'Ba2 H12 C12 S4 O18'
_cell_volume   558.92
_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
  Ba  Ba0  1  0.62  0.16  0.14  1.0
  Ba  Ba1  1  0.08  0.13  0.8  1.0
  H  H2  1  0.4  0.98  0.76  1.0
  H  H3  1  0.3  0.31  0.18  1.0
  H  H4  1  0.37  0.73  0.77  1.0
  H  H5  1  0.32  0.56  0.17  1.0
  H  H6  1  0.41  0.89  0.13  1.0
  H  H7  1  0.28  0.4  0.81  1.0
  H  H8  1  0.79  0.48  0.82  1.0
  H  H9  1  0.9  0.81  0.12  1.0
  H  H10  1  0.75  0.47  0.57  1.0
  H  H11  1  0.94  0.82  0.37  1.0
  H  H12  1  0.54  0.62  0.42  1.0
  H  H13  1  0.16  0.67  0.52  1.0
  C  C14  1  0.92  0.59  0.92  1.0
  C  C15  1  0.77  0.7  0.02  1.0
  C  C16  1  0.44  0.47  0.26  1.0
  C  C17  1  0.26  0.82  0.68  1.0
  C  C18  1  0.72  0.3  0.11  1.0
  C  C19  1  0.98  0.99  0.83  1.0
  C  C20  1  0.07  0.96  0.73  1.0
  C  C21  1  0.63  0.33  0.21  1.0
  C  C22  1  0.57  0.08  0.41  1.0
  C  C23  1  0.12  0.21  0.53  1.0
  C  C24  1  0.51  0.86  0.49  1.0
  C  C25  1  0.18  0.43  0.45  1.0
  S  S26  1  0.96  0.57  0.9  1.0
  S  S27  1  0.74  0.72  0.04  1.0
  S  S28  1  0.33  0.69  0.72  1.0
  S  S29  1  0.36  0.6  0.21  1.0
  O  O30  1  0.06  0.58  0.26  1.0
  O  O31  1  0.63  0.71  0.68  1.0
  O  O32  1  0.31  0.49  0.9  1.0
  O  O33  1  0.39  0.8  0.04  1.0
  O  O34  1  0.73  0.96  0.77  1.0
  O  O35  1  0.97  0.33  0.17  1.0
  O  O36  1  0.59  0.43  0.58  1.0
  O  O37  1  0.1  0.86  0.36  1.0
  O  O38  1  0.61  0.52  0.43  1.0
  O  O39  1  0.09  0.77  0.51  1.0
  O  O40  1  0.47  0.72  0.36  1.0
  O  O41  1  0.22  0.57  0.58  1.0
  O  O42  1  0.33  0.36  0.99  1.0
  O  O43  1  0.37  0.93  0.95  1.0
  O  O44  1  0.72  0.33  0.24  1.0
  O  O45  1  0.98  0.96  0.7  1.0
  O  O46  1  0.36  0.66  0.17  1.0
  O  O47  1  0.33  0.63  0.77  1.0

data_BaH6C6S2O9
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.24
_cell_length_b   8.67
_cell_length_c   9.08
_cell_angle_alpha   98.09
_cell_angle_beta   95.31
_cell_angle_gamma   94.64
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaH6C6S2O9
_chemical_formula_sum   'Ba2 H12 C12 S4 O18'
_cell_volume   558.92
_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
  Ba  Ba0  2  0.27  0.01  0.67  1.0
  H  H1  2  0.02  0.58  0.3  1.0
  H  H2  2  0.05  0.83  0.29  1.0
  H  H3  2  0.06  0.75  0.66  1.0
  H  H4  2  0.19  0.47  0.95  1.0
  H  H5  2  0.41  0.33  0.1  1.0
  H  H6  2  0.45  0.33  0.35  1.0
  C  C7  2  0.09  0.32  0.79  1.0
  C  C8  2  0.16  0.71  0.02  1.0
  C  C9  2  0.23  0.93  0.94  1.0
  C  C10  2  0.28  0.18  0.74  1.0
  C  C11  2  0.37  0.15  0.64  1.0
  C  C12  2  0.42  0.56  0.55  1.0
  S  S13  2  0.02  0.45  0.74  1.0
  S  S14  2  0.39  0.58  0.57  1.0
  O  O15  2  0.02  0.52  0.7  1.0
  O  O16  2  0.02  0.78  0.48  1.0
  O  O17  2  0.04  0.66  0.57  1.0
  O  O18  2  0.13  0.58  0.89  1.0
  O  O19  2  0.24  0.28  0.11  1.0
  O  O20  2  0.26  0.38  0.96  1.0
  O  O21  2  0.28  0.56  0.21  1.0
  O  O22  2  0.37  0.18  0.77  1.0
  O  O23  2  0.38  0.82  0.3  1.0

Ba Ba H H H H H H H H H H H H C C C C C C C C C C C C S S S S O O O O O O O O O O O O O O O O O O