data_[H2I2Br2]
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 [4.9200]
_cell_length_b [5.6319]
_cell_length_c [9.2762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8582]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [HIBr]
_chemical_formula_sum '[H2 I2 Br2]'
_cell_volume [251.5521]
_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  0.4682  0.5919  0.5224  1.0
  I  I1  2  0.0669  0.7923  0.0396  1.0
  Br  Br2  2  0.3476  0.7847  0.5955  1.0
]