data_HgBrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.65
_cell_length_b   9.65
_cell_length_c   8.51
_cell_angle_alpha   107.75
_cell_angle_beta   107.75
_cell_angle_gamma   26.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBrO3
_chemical_formula_sum   'Hg4 Br4 O12'
_cell_volume   337.04
_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
  Hg  Hg4  1  0.52  0.11  0.13  1.0
  Hg  Hg5  1  0.19  0.89  0.18  1.0
  Hg  Hg6  1  0.94  0.11  0.91  1.0
  Hg  Hg7  1  0.6  0.89  0.95  1.0
  Br  Br0  1  0.65  0.8  0.3  1.0
  Br  Br1  1  0.32  0.2  0.34  1.0
  Br  Br2  1  0.81  0.8  0.74  1.0
  Br  Br3  1  0.47  0.2  0.79  1.0
  O  O8  1  0.19  0.32  0.73  1.0
  O  O9  1  0.86  0.68  0.77  1.0
  O  O10  1  0.05  0.4  0.4  1.0
  O  O11  1  0.38  0.6  0.35  1.0
  O  O12  1  0.02  0.14  0.69  1.0
  O  O13  1  0.69  0.86  0.74  1.0
  O  O14  1  0.44  0.14  0.35  1.0
  O  O15  1  0.1  0.86  0.39  1.0
  O  O16  1  0.07  0.6  0.69  1.0
  O  O17  1  0.74  0.4  0.73  1.0
  O  O18  1  0.26  0.32  0.32  1.0
  O  O19  1  0.93  0.68  0.36  1.0

data_HgBrO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.44
_cell_length_b   8.51
_cell_length_c   9.65
_cell_angle_alpha   107.75
_cell_angle_beta   103.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HgBrO3
_chemical_formula_sum   'Hg4 Br4 O12'
_cell_volume   337.04
_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
  Hg  Hg0  2  0.11  0.09  0.57  1.0
  Hg  Hg1  2  0.11  0.87  0.98  1.0
  Br  Br2  2  0.2  0.74  0.61  1.0
  Br  Br3  2  0.2  0.3  0.45  1.0
  O  O4  2  0.14  0.31  0.51  1.0
  O  O5  2  0.14  0.65  0.1  1.0
  O  O6  2  0.32  0.68  0.45  1.0
  O  O7  2  0.32  0.27  0.52  1.0
  O  O8  2  0.4  0.35  0.39  1.0
  O  O9  2  0.4  0.69  0.08  1.0

Hg Hg Hg Hg Br Br Br Br O O O O O O O O O O O O
Hg Hg Hg Hg Br Br Br Br O O O O O O O O O O O O 0 3 o - - 0 18 o o o 0 14 o o o 1 15 o o o 1 11 o o o 1 2 - + - 2 12 + o o 2 17 o o o 3 13 o o o 3 9 o o o 4 10 + o o 4 19 o o o 4 14 o + o 4 5 o + o 5 14 o o o 5 18 o o o 5 10 o o o 6 9 o o o 6 13 o o o 6 7 o + o 6 16 + o o 7 13 o - o 7 16 o o o 7 8 o o o 8 9 - o o 8 16 o o o 9 13 o o o 10 19 - o o 11 15 o o o 12 17 - o o 14 18 o o o 18 19 - o o 