data_Br3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83
_cell_length_b   6.83
_cell_length_c   6.83
_cell_angle_alpha   148.55
_cell_angle_beta   148.55
_cell_angle_gamma   45.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Br3O
_chemical_formula_sum   'Br3 O1'
_cell_volume   86.42
_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
  Br  Br0  1  0.0  0.85  0.15  1.0
  Br  Br1  1  0.85  0.0  0.15  1.0
  Br  Br2  1  0.0  0.0  0.31  1.0
  O  O3  1  0.0  0.0  0.0  1.0

data_Br3O
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   6.83
_cell_angle_alpha   90.0
_cell_angle_beta   112.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Br3O
_chemical_formula_sum   'Br6 O2'
_cell_volume   172.85
_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+1/2, y+1/2, z'
  4  'x+1/2, -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  4  0.23  0.07  0.3  1.0
  Br  Br1  2  0.31  0.0  0.31  1.0
  O  O2  2  0.0  0.0  0.0  1.0

Br Br Br O
Br Br Br O 0 2 o + o 0 3 o + o 1 2 + o o 1 3 + o o 2 3 o o o 