data_H2PbCSO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.13
_cell_length_b   11.13
_cell_length_c   8.89
_cell_angle_alpha   99.88
_cell_angle_beta   99.88
_cell_angle_gamma   24.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2PbCSO3F
_chemical_formula_sum   'H8 Pb4 C4 S4 O12 F4'
_cell_volume   441.7
_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
  H  H0  1  0.09  0.87  0.0  1.0
  H  H1  1  0.35  0.87  0.12  1.0
  H  H2  1  0.13  0.13  0.75  1.0
  H  H3  1  0.87  0.13  0.63  1.0
  H  H4  1  0.25  0.86  0.0  1.0
  H  H5  1  0.75  0.86  0.37  1.0
  H  H6  1  0.97  0.14  0.75  1.0
  H  H7  1  0.47  0.14  0.38  1.0
  Pb  Pb8  1  0.88  0.08  0.46  1.0
  Pb  Pb9  1  0.56  0.08  0.67  1.0
  Pb  Pb10  1  0.34  0.92  0.29  1.0
  Pb  Pb11  1  0.66  0.92  0.08  1.0
  C  C12  1  0.44  0.5  0.13  1.0
  C  C13  1  0.56  0.5  0.25  1.0
  C  C14  1  0.78  0.5  0.63  1.0
  C  C15  1  0.66  0.5  0.5  1.0
  S  S16  1  0.96  0.36  0.47  1.0
  S  S17  1  0.04  0.36  0.9  1.0
  S  S18  1  0.26  0.64  0.28  1.0
  S  S19  1  0.18  0.64  0.85  1.0
  O  O20  1  0.02  0.35  0.71  1.0
  O  O21  1  0.98  0.35  0.67  1.0
  O  O22  1  0.2  0.65  0.04  1.0
  O  O23  1  0.24  0.65  0.08  1.0
  O  O24  1  0.66  0.18  0.02  1.0
  O  O25  1  0.78  0.18  0.11  1.0
  O  O26  1  0.56  0.82  0.74  1.0
  O  O27  1  0.44  0.82  0.64  1.0
  O  O28  1  0.69  0.19  0.66  1.0
  O  O29  1  0.31  0.19  0.72  1.0
  O  O30  1  0.53  0.81  0.09  1.0
  O  O31  1  0.91  0.81  0.03  1.0
  F  F32  1  0.51  0.17  0.47  1.0
  F  F33  1  0.93  0.17  0.65  1.0
  F  F34  1  0.71  0.83  0.28  1.0
  F  F35  1  0.29  0.83  0.1  1.0

data_H2PbCSO3F
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.63
_cell_length_b   8.89
_cell_length_c   11.13
_cell_angle_alpha   99.88
_cell_angle_beta   102.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   H2PbCSO3F
_chemical_formula_sum   'H8 Pb4 C4 S4 O12 F4'
_cell_volume   441.7
_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
  H  H0  2  0.13  0.25  0.89  1.0
  H  H1  2  0.13  0.37  0.15  1.0
  H  H2  2  0.14  0.0  0.5  1.0
  H  H3  2  0.14  0.37  0.99  1.0
  Pb  Pb4  2  0.08  0.08  0.85  1.0
  Pb  Pb5  2  0.08  0.29  0.52  1.0
  C  C6  2  0.5  0.75  0.83  1.0
  C  C7  2  0.5  0.87  0.95  1.0
  S  S8  2  0.36  0.1  0.21  1.0
  S  S9  2  0.36  0.53  0.29  1.0
  O  O10  2  0.18  0.64  0.73  1.0
  O  O11  2  0.18  0.74  0.84  1.0
  O  O12  2  0.19  0.28  0.77  1.0
  O  O13  2  0.19  0.34  0.39  1.0
  O  O14  2  0.35  0.29  0.22  1.0
  O  O15  2  0.35  0.33  0.26  1.0
  F  F16  2  0.17  0.1  0.56  1.0
  F  F17  2  0.17  0.28  0.99  1.0

H H H H H H H H Pb Pb Pb Pb C C C C S S S S O O O O O O O O O O O O F F F F