data_Pb12BrCl7O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.8
_cell_length_b   5.94
_cell_length_c   12.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb12BrCl7O8
_chemical_formula_sum   'Pb12 Br1 Cl7 O8'
_cell_volume   703.78
_cell_formula_units_Z   1
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  0.87  0.97  0.78  1.0
  Pb  Pb1  1  0.02  0.97  0.8  1.0
  Pb  Pb2  1  0.92  0.0  0.36  1.0
  Pb  Pb3  1  0.76  0.0  0.3  1.0
  Pb  Pb4  1  0.53  0.97  0.46  1.0
  Pb  Pb5  1  0.2  0.97  0.42  1.0
  Pb  Pb6  1  0.31  0.0  0.62  1.0
  Pb  Pb7  1  0.57  0.0  0.67  1.0
  Pb  Pb8  1  0.01  0.97  0.97  1.0
  Pb  Pb9  1  0.67  0.97  0.01  1.0
  Pb  Pb10  1  0.77  0.0  0.13  1.0
  Pb  Pb11  1  0.11  0.0  0.07  1.0
  Br  Br12  1  0.59  0.97  0.5  1.0
  Cl  Cl13  1  0.85  0.97  0.79  1.0
  Cl  Cl14  1  0.01  0.97  0.75  1.0
  Cl  Cl15  1  0.92  0.0  0.3  1.0
  Cl  Cl16  1  0.77  0.0  0.35  1.0
  Cl  Cl17  1  0.97  0.97  0.42  1.0
  Cl  Cl18  1  0.08  0.0  0.63  1.0
  Cl  Cl19  1  0.8  0.0  0.68  1.0
  O  O20  1  0.69  0.46  0.12  1.0
  O  O21  1  0.99  0.49  0.08  1.0
  O  O22  1  0.1  0.43  0.97  1.0
  O  O23  1  0.78  0.51  0.01  1.0
  O  O24  1  0.1  0.51  0.97  1.0
  O  O25  1  0.78  0.42  0.01  1.0
  O  O26  1  0.69  0.48  0.12  1.0
  O  O27  1  0.99  0.45  0.08  1.0

data_Pb12BrCl7O8
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.94
_cell_length_b   9.8
_cell_length_c   12.1
_cell_angle_alpha   90.1
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb12BrCl7O8
_chemical_formula_sum   'Pb12 Br1 Cl7 O8'
_cell_volume   703.78
_cell_formula_units_Z   1
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  0.0  0.08  0.64  1.0
  Pb  Pb1  1  0.0  0.23  0.87  1.0
  Pb  Pb2  1  0.0  0.24  0.7  1.0
  Pb  Pb3  1  0.0  0.43  0.33  1.0
  Pb  Pb4  1  0.0  0.69  0.38  1.0
  Pb  Pb5  1  0.0  0.89  0.93  1.0
  Pb  Pb6  1  0.03  0.13  0.22  1.0
  Pb  Pb7  1  0.03  0.33  0.99  1.0
  Pb  Pb8  1  0.03  0.47  0.54  1.0
  Pb  Pb9  1  0.03  0.8  0.58  1.0
  Pb  Pb10  1  0.03  0.98  0.2  1.0
  Pb  Pb11  1  0.03  0.99  0.03  1.0
  Br  Br12  1  0.03  0.41  0.5  1.0
  Cl  Cl13  1  0.0  0.08  0.7  1.0
  Cl  Cl14  1  0.0  0.2  0.32  1.0
  Cl  Cl15  1  0.0  0.23  0.65  1.0
  Cl  Cl16  1  0.0  0.92  0.37  1.0
  Cl  Cl17  1  0.03  0.03  0.58  1.0
  Cl  Cl18  1  0.03  0.15  0.21  1.0
  Cl  Cl19  1  0.03  0.99  0.25  1.0
  O  O20  1  0.49  0.22  0.99  1.0
  O  O21  1  0.49  0.9  0.03  1.0
  O  O22  1  0.51  0.01  0.92  1.0
  O  O23  1  0.52  0.31  0.88  1.0
  O  O24  1  0.54  0.31  0.88  1.0
  O  O25  1  0.55  0.01  0.92  1.0
  O  O26  1  0.57  0.9  0.03  1.0
  O  O27  1  0.58  0.22  0.99  1.0

Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Br Cl Cl Cl Cl Cl Cl Cl O O O O O O O O