data_[H56C56N24O48]
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
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.1983]
_cell_length_b [15.7791]
_cell_length_c [12.7977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H7C7(NO2)3]
_chemical_formula_sum '[H56 C56 N24 O48]'
_cell_volume [2261.3476]
_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  8  0.0203  0.0909  0.3112  1
  H  H1  8  0.0696  0.7001  0.5768  1
  H  H2  8  0.0877  0.6254  0.8965  1
  H  H3  8  0.1197  0.0764  0.1766  1
  H  H4  8  0.2167  0.0322  0.5662  1
  H  H5  8  0.2319  0.6435  0.3374  1
  H  H6  8  0.2327  0.1396  0.8580  1
  C  C7  8  0.0533  0.0984  0.1185  1
  C  C8  8  0.0607  0.6185  0.2245  1
  C  C9  8  0.0641  0.6928  0.9086  1
  C  C10  8  0.1281  0.6442  0.5828  1
  C  C11  8  0.1559  0.6613  0.3873  1
  C  C12  8  0.2301  0.2094  0.8561  1
  C  C13  8  0.2340  0.0561  0.4868  1
  N  N14  8  0.0505  0.6284  0.3331  1
  N  N15  8  0.1614  0.7462  0.8890  1
  N  N16  8  0.1812  0.6209  0.4870  1
  O  O17  8  0.0345  0.2177  0.5647  1
  O  O18  8  0.0689  0.0952  0.0245  1
  O  O19  8  0.1434  0.2491  0.3295  1
  O  O20  8  0.1479  0.6061  0.6639  1
  O  O21  8  0.1504  0.6379  0.1757  1
  O  O22  8  0.1853  0.0300  0.4073  1
]