data_As3Pb2BrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.43
_cell_length_b   5.46
_cell_length_c   10.82
_cell_angle_alpha   90.0
_cell_angle_beta   108.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As3Pb2BrO6
_chemical_formula_sum   'As6 Pb4 Br2 O12'
_cell_volume   472.35
_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
  As  As0  1  0.13  0.37  0.96  1.0
  As  As1  1  0.86  0.1  0.3  1.0
  As  As2  1  0.24  0.37  0.63  1.0
  As  As3  1  0.75  0.1  0.64  1.0
  As  As4  1  0.44  0.37  0.83  1.0
  As  As5  1  0.55  0.1  0.43  1.0
  Pb  Pb6  1  0.22  0.37  0.27  1.0
  Pb  Pb7  1  0.77  0.1  0.99  1.0
  Pb  Pb8  1  0.57  0.37  0.27  1.0
  Pb  Pb9  1  0.42  0.1  0.99  1.0
  Br  Br10  1  0.55  0.1  0.7  1.0
  Br  Br11  1  0.44  0.37  0.56  1.0
  O  O12  1  0.49  0.45  0.67  1.0
  O  O13  1  0.5  0.71  0.59  1.0
  O  O14  1  0.5  0.02  0.59  1.0
  O  O15  1  0.49  0.75  0.67  1.0
  O  O16  1  0.34  0.04  0.03  1.0
  O  O17  1  0.65  0.77  0.23  1.0
  O  O18  1  0.65  0.43  0.23  1.0
  O  O19  1  0.34  0.69  0.03  1.0
  O  O20  1  0.13  0.1  0.44  1.0
  O  O21  1  0.86  0.37  0.82  1.0
  O  O22  1  0.77  0.37  0.02  1.0
  O  O23  1  0.22  0.1  0.24  1.0

data_As3Pb2BrO6
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.46
_cell_length_b   8.43
_cell_length_c   10.82
_cell_angle_alpha   108.51
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   As3Pb2BrO6
_chemical_formula_sum   'As6 Pb4 Br2 O12'
_cell_volume   472.35
_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
  As  As0  2  0.37  0.55  0.8  1.0
  As  As1  2  0.37  0.76  0.0  1.0
  As  As2  2  0.37  0.87  0.67  1.0
  Pb  Pb3  2  0.37  0.42  0.36  1.0
  Pb  Pb4  2  0.37  0.77  0.36  1.0
  Br  Br5  2  0.37  0.56  0.07  1.0
  O  O6  2  0.02  0.49  0.04  1.0
  O  O7  2  0.04  0.66  0.6  1.0
  O  O8  2  0.29  0.51  0.96  1.0
  O  O9  2  0.31  0.34  0.4  1.0
  O  O10  2  0.37  0.14  0.81  1.0
  O  O11  2  0.37  0.23  0.61  1.0

As As As As As As Pb Pb Pb Pb Br Br O O O O O O O O O O O O
As As As As As As Pb Pb Pb Pb Br Br O O O O O O O O O O O O 0 21 - o o 0 9 o o o 0 16 o o + 0 19 o o + 1 17 o - o 1 18 o o o 1 8 o o o 1 20 + o o 2 20 o o o 2 12 o o o 2 11 o o o 2 4 o o o 3 14 o o o 3 5 o o o 3 10 o o o 3 21 o o o 4 9 o o o 4 10 o o o 4 12 o o o 5 14 o o o 5 11 o o o 5 8 o o o 6 23 o o o 6 20 o o o 7 22 o o + 7 21 o o o 8 18 o o o 9 16 o o + 10 14 o o o 11 12 o o o 13 15 o o o 16 19 o - o 17 18 o o o 20 23 o o o 21 22 o o + 