data_[H8Br6O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [9.9749]
_cell_length_b [4.7734]
_cell_length_c [8.4349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [H4Br3O]
_chemical_formula_sum '[H8 Br6 O2]'
_cell_volume [401.6222]
_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
[
  H  H0  4  0.0791  0.7547  0.9146  1
  H  H1  2  0.0000  0.0597  0.9234  1
  H  H2  2  0.0000  0.5769  0.3120  1
  Br  Br3  4  0.1502  0.4043  0.0439  1
  Br  Br4  2  0.0000  0.7245  0.4617  1
  O  O5  2  0.0000  0.8699  0.8707  1
]