data_[H8I1Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.2774]
_cell_length_b [7.4502]
_cell_length_c [11.2097]
_cell_angle_alpha [108.2518]
_cell_angle_beta [92.6724]
_cell_angle_gamma [95.3351]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8IBr2]
_chemical_formula_sum '[H8 I1 Br2]'
_cell_volume [257.9797]
_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
[
  H  H0  2  0.1037  0.6196  0.2354  1
  H  H1  2  0.1205  0.8033  0.6966  1
  H  H2  2  0.2605  0.8925  0.7042  1
  H  H3  2  0.4186  0.9588  0.9953  1
  I  I4  1  0.0000  0.5000  0.0000  1
  Br  Br5  2  0.1665  0.6899  0.3736  1
]