data_[H48C16I4N4O12]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.0661]
_cell_length_b [6.8354]
_cell_length_c [8.2616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H12C4INO3]
_chemical_formula_sum '[H48 C16 I4 N4 O12]'
_cell_volume [737.8701]
_cell_formula_units_Z [4]
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  8  0.0870  0.0718  0.5809  1
  H  H1  8  0.0924  0.0708  0.3620  1
  H  H2  8  0.1776  0.6186  0.8442  1
  H  H3  8  0.1883  0.5568  0.4774  1
  H  H4  8  0.1886  0.6179  0.1339  1
  H  H5  4  0.2119  0.2500  0.7366  1
  H  H6  4  0.2289  0.2500  0.2259  1
  C  C7  8  0.1372  0.0706  0.4742  1
  C  C8  4  0.2256  0.7500  0.8378  1
  C  C9  4  0.2362  0.7500  0.1323  1
  I  I10  4  0.0263  0.2500  0.9671  1
  N  N11  4  0.2029  0.2500  0.4793  1
  O  O12  8  0.0149  0.0451  0.8232  1
  O  O13  4  0.1639  0.2500  0.0028  1
]