data_[H112C16N64O40]
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 [Fdd2]
_cell_length_a [18.8126]
_cell_length_b [25.1142]
_cell_length_c [4.8313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [H14C2N8O5]
_chemical_formula_sum '[H112 C16 N64 O40]'
_cell_volume [2282.5875]
_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  16  0.0060  0.1462  0.8903  1
  H  H1  16  0.0160  0.2918  0.0932  1
  H  H2  16  0.0222  0.4740  0.1846  1
  H  H3  16  0.0575  0.3778  0.6332  1
  H  H4  16  0.0583  0.0399  0.1133  1
  H  H5  16  0.0783  0.0894  0.3643  1
  H  H6  16  0.0984  0.2591  0.0692  1
  C  C7  16  0.0886  0.3167  0.3737  1
  N  N8  16  0.0420  0.3501  0.4895  1
  N  N9  16  0.0653  0.2843  0.1720  1
  N  N10  16  0.0941  0.0641  0.2115  1
  N  N11  16  0.1218  0.1887  0.7529  1
  O  O12  16  0.0637  0.4319  0.9345  1
  O  O13  16  0.0772  0.1594  0.6255  1
  O  O14  8  0.0000  0.0000  0.8139  1
]