data_[H12C2I2N2]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1838]
_cell_length_b [5.1800]
_cell_length_c [9.1722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1209]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H6CIN]
_chemical_formula_sum '[H12 C2 I2 N2]'
_cell_volume [246.2925]
_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  4  0.1501  0.5768  0.4030  1.0
  H  H1  4  0.3452  0.5887  0.1630  1.0
  H  H2  2  0.0638  0.7500  0.1622  1.0
  H  H3  2  0.4501  0.7500  0.4032  1.0
  C  C4  2  0.2503  0.7500  0.3653  1.0
  I  I5  2  0.2540  0.7500  0.8106  1.0
  N  N6  2  0.2498  0.7500  0.2030  1.0
]