data_[H8I8]
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 [P2_12_12_1]
_cell_length_a [7.4465]
_cell_length_b [7.5141]
_cell_length_c [9.3058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [HI]
_chemical_formula_sum '[H8 I8]'
_cell_volume [520.6924]
_cell_formula_units_Z [8]
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  4  0.0697  0.9720  0.1517  1
  H  H1  4  0.2050  0.3304  0.5905  1
  I  I2  4  0.2087  0.5237  0.5023  1
  I  I3  4  0.2383  0.0492  0.7426  1
]