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 [5.8055]
_cell_length_b [8.2255]
_cell_length_c [11.6213]
_cell_angle_alpha [74.1708]
_cell_angle_beta [88.4976]
_cell_angle_gamma [86.8528]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HI3]
_chemical_formula_sum '[H2 I6]'
_cell_volume [533.0691]
_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  0.0675  0.6612  0.6969  1.0
  I  I1  2  0.0455  0.1967  0.2383  1.0
  I  I2  2  0.3839  0.4275  0.7461  1.0
  I  I3  2  0.3891  0.8294  0.3217  1.0
]