data_[H24C20I20N4]
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 [Pmc2_1]
_cell_length_a [17.2262]
_cell_length_b [4.5295]
_cell_length_c [17.5693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [H6C5I5N]
_chemical_formula_sum '[H24 C20 I20 N4]'
_cell_volume [1370.8651]
_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  4  0.1329  0.3910  0.0421  1
  H  H1  4  0.1899  0.2394  0.1676  1
  H  H2  4  0.2111  0.2880  0.4541  1
  H  H3  4  0.3243  0.4202  0.2016  1
  H  H4  4  0.3448  0.1263  0.4961  1
  H  H5  4  0.3902  0.2727  0.6148  1
  C  C6  4  0.1910  0.4639  0.0583  1
  C  C7  4  0.2223  0.3786  0.1282  1
  C  C8  4  0.2339  0.3564  0.5092  1
  C  C9  4  0.2959  0.4760  0.1480  1
  C  C10  4  0.3073  0.2650  0.5311  1
  I  I11  4  0.1605  0.2656  0.8196  1
  I  I12  4  0.3134  0.0336  0.8229  1
  I  I13  2  0.0000  0.0536  0.1352  1
  I  I14  2  0.0000  0.1520  0.4833  1
  I  I15  2  0.0000  0.4119  0.3153  1
  I  I16  2  0.5000  0.0953  0.1327  1
  I  I17  2  0.5000  0.3576  0.3123  1
  I  I18  2  0.5000  0.3952  0.9605  1
  N  N19  4  0.3355  0.3504  0.5992  1
]