data_[H28C8N36O8]
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 [P2_1/c]
_cell_length_a [8.0597]
_cell_length_b [6.5131]
_cell_length_c [17.5308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8616]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C2N9O2]
_chemical_formula_sum '[H28 C8 N36 O8]'
_cell_volume [893.4551]
_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  0.0283  0.1925  0.4545  1
  H  H1  4  0.1861  0.2367  0.1213  1
  H  H2  4  0.2237  0.0922  0.4733  1
  H  H3  4  0.2345  0.0346  0.9423  1
  H  H4  4  0.2721  0.0193  0.1797  1
  H  H5  4  0.3656  0.7356  0.5129  1
  H  H6  4  0.3839  0.7461  0.1133  1
  C  C7  4  0.2644  0.0073  0.0614  1
  C  C8  4  0.2707  0.6992  0.3002  1
  N  N9  4  0.1468  0.1963  0.4919  1
  N  N10  4  0.1859  0.5379  0.2492  1
  N  N11  4  0.2179  0.1077  0.9922  1
  N  N12  4  0.2383  0.0933  0.1263  1
  N  N13  4  0.2944  0.6912  0.3782  1
  N  N14  4  0.3337  0.6802  0.5619  1
  N  N15  4  0.3360  0.6307  0.7757  1
  N  N16  4  0.3779  0.6354  0.9034  1
  N  N17  4  0.4036  0.5284  0.8417  1
  O  O18  4  0.1397  0.1161  0.7804  1
  O  O19  4  0.1659  0.5621  0.1770  1
]