data_[H6C2I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3201]
_cell_length_b [6.6641]
_cell_length_c [6.7182]
_cell_angle_alpha [78.0760]
_cell_angle_beta [74.5799]
_cell_angle_gamma [72.3705]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H3CI]
_chemical_formula_sum '[H6 C2 I2]'
_cell_volume [216.7575]
_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  0.2025  0.6092  0.5981  1.0
  H  H1  2  0.3213  0.5550  0.3376  1.0
  H  H2  2  0.3222  0.3421  0.5491  1.0
  C  C3  2  0.3575  0.5010  0.4964  1.0
  I  I4  2  0.4456  0.1397  0.1344  1.0
]