data_Br2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   7.48
_cell_length_c   26.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Br2O
_chemical_formula_sum   'Br4 O2'
_cell_volume   771.15
_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  0.64  0.32  0.2  1.0
  Br  Br1  1  0.36  0.82  0.19  1.0
  Br  Br2  1  0.4  0.51  0.28  1.0
  Br  Br3  1  0.6  0.01  0.11  1.0
  O  O4  1  0.14  0.69  0.25  1.0
  O  O5  1  0.86  0.19  0.14  1.0

Br Br Br Br O O 0 5 o o o 1 4 o o o 2 4 o o o 3 5 o o o 
data_Br2O
_symmetry_space_group_name_H-M   P2_1
_cell_length_a   3.91
_cell_length_b   7.48
_cell_length_c   26.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   4
_chemical_formula_structural   Br2O
_chemical_formula_sum   'Br4 O2'
_cell_volume   771.15
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.36  0.82  1.0  1.0
  Br  Br1  2  0.4  0.51  0.08  1.0
  O  O2  2  0.14  0.69  0.05  1.0
