data_[H2I6]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.1010]
_cell_length_b [5.7871]
_cell_length_c [16.3600]
_cell_angle_alpha [88.4555]
_cell_angle_beta [85.0402]
_cell_angle_gamma [89.5826]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HI3]
_chemical_formula_sum '[H2 I6]'
_cell_volume [386.6709]
_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  0.0321  0.3186  0.3585  1
  I  I1  2  0.0725  0.8713  0.8696  1
  I  I2  2  0.0847  0.3738  0.8365  1
  I  I3  2  0.3575  0.2260  0.4012  1
]