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 [7.5522]
_cell_length_b [7.6203]
_cell_length_c [9.4643]
_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 [544.6685]
_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  0.0713  0.9718  0.1522  1.0
  H  H1  4  0.2051  0.3319  0.5901  1.0
  I  I2  4  0.2083  0.5223  0.5027  1.0
  I  I3  4  0.2397  0.0493  0.7422  1.0
]