data_[H2I6Br2]
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 [P2_1]
_cell_length_a [9.6782]
_cell_length_b [4.6737]
_cell_length_c [10.4692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0827]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [HI3Br]
_chemical_formula_sum '[H2 I6 Br2]'
_cell_volume [432.3344]
_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  2  0.1568  0.5988  0.6917  1
  I  I1  2  0.0349  0.6715  0.7645  1
  I  I2  2  0.2880  0.2149  0.0593  1
  I  I3  2  0.4867  0.6247  0.2427  1
  Br  Br4  2  0.3128  0.5096  0.5816  1
]