data_BrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   2.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BrO3
_chemical_formula_sum   'Br2 O6'
_cell_volume   81.9
_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
  Br  Br0  1  0.0  0.25  0.75  1.0
  Br  Br1  1  0.82  0.63  0.24  1.0
  O  O2  1  0.0  0.84  0.24  1.0
  O  O3  1  0.22  0.96  0.24  1.0
  O  O4  1  0.78  0.96  0.24  1.0
  O  O5  1  0.82  0.04  0.75  1.0
  O  O6  1  0.59  0.92  0.75  1.0
  O  O7  1  0.04  0.92  0.75  1.0

data_BrO3
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   5.63
_cell_length_b   2.98
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   BrO3
_chemical_formula_sum   'Br2 O6'
_cell_volume   81.9
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z'
  4  'x, -y+1/2, 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
  Br  Br0  2  0.41  0.75  0.19  1.0
  O  O1  2  0.18  0.25  0.48  1.0
  O  O2  2  0.37  0.75  0.52  1.0
  O  O3  2  0.41  0.25  0.6  1.0

Br Br O O O O O O