data_Pb(BrO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.28
_cell_length_b   7.28
_cell_length_c   8.37
_cell_angle_alpha   122.17
_cell_angle_beta   122.17
_cell_angle_gamma   65.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb(BrO3)2
_chemical_formula_sum   'Pb2 Br4 O12'
_cell_volume   312.91
_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
  Pb  Pb0  1  0.14  0.72  0.86  1.0
  Pb  Pb1  1  0.79  0.28  0.62  1.0
  Br  Br2  1  0.46  0.09  0.23  1.0
  Br  Br3  1  0.81  0.91  0.47  1.0
  Br  Br4  1  0.12  0.09  0.01  1.0
  Br  Br5  1  0.47  0.91  0.25  1.0
  O  O6  1  0.68  0.57  0.28  1.0
  O  O7  1  0.83  0.67  0.55  1.0
  O  O8  1  0.1  0.76  0.46  1.0
  O  O9  1  0.03  0.43  0.52  1.0
  O  O10  1  0.18  0.33  0.79  1.0
  O  O11  1  0.75  0.24  0.22  1.0
  O  O12  1  0.18  0.76  0.26  1.0
  O  O13  1  0.75  0.67  0.69  1.0
  O  O14  1  0.9  0.57  0.96  1.0
  O  O15  1  0.83  0.24  0.02  1.0
  O  O16  1  0.1  0.33  0.92  1.0
  O  O17  1  0.25  0.43  0.2  1.0

data_Pb(BrO3)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.28
_cell_length_b   7.28
_cell_length_c   7.63
_cell_angle_alpha   100.98
_cell_angle_beta   111.74
_cell_angle_gamma   114.35
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Pb(BrO3)2
_chemical_formula_sum   'Pb2 Br4 O12'
_cell_volume   312.91
_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
  Pb  Pb0  2  0.06  0.28  0.88  1.0
  Br  Br1  2  0.0  0.91  0.51  1.0
  Br  Br2  2  0.11  0.09  0.27  1.0
  O  O3  2  0.05  0.33  0.19  1.0
  O  O4  2  0.16  0.67  0.95  1.0
  O  O5  2  0.17  0.43  0.46  1.0
  O  O6  2  0.28  0.57  0.22  1.0
  O  O7  2  0.31  0.76  0.52  1.0
  O  O8  2  0.42  0.24  0.28  1.0

Pb Pb Br Br Br Br O O O O O O O O O O O O
Pb(O3Br)2 crystallizes in the triclinic P-1 space group. Pb(1) is bonded in a distorted hexagonal planar geometry to one O(2), one O(4), two equivalent O(5), one Br(1), and one Br(2) atom. The Pb(1)-O(2) bond length is 2.30 Å. The Pb(1)-O(4) bond length is 2.39 Å. There is one shorter (2.48 Å) and one longer (2.51 Å) Pb(1)-O(5) bond length. The Pb(1)-Br(1) bond length is 2.81 Å. The Pb(1)-Br(2) bond length is 2.29 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one O(2), one O(6), one Br(1), and one Br(2) atom. The O(1)-O(2) bond length is 1.78 Å. The O(1)-O(6) bond length is 2.06 Å. The O(1)-Br(1) bond length is 2.40 Å. The O(1)-Br(2) bond length is 2.39 Å. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Pb(1), one O(1), one O(4), one O(5), and one Br(2) atom. The O(2)-O(4) bond length is 1.75 Å. The O(2)-O(5) bond length is 1.52 Å. The O(2)-Br(2) bond length is 2.10 Å. In the third O site, O(3) is bonded in a single-bond geometry to one O(6) and one Br(2) atom. The O(3)-O(6) bond length is 2.01 Å. The O(3)-Br(2) bond length is 1.97 Å. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Pb(1) and one O(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pb(1) and one O(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one O(1) and one O(3) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to one Pb(1), one O(1), one Br(1), and one Br(2) atom. The Br(1)-Br(1) bond length is 1.39 Å. The Br(1)-Br(2) bond length is 2.17 Å. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one Pb(1), one O(1), one O(2), one O(3), and one Br(1) atom.