data_[H48C16S8N24O16]
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
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.0877]
_cell_length_b [7.2338]
_cell_length_c [9.3259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6142]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H6C2SN3O2]
_chemical_formula_sum '[H48 C16 S8 N24 O16]'
_cell_volume [1232.0235]
_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  0.0723  0.2381  0.7856  1
  H  H1  8  0.1409  0.3385  0.5585  1
  H  H2  8  0.1514  0.1756  0.9600  1
  H  H3  8  0.2111  0.2190  0.6074  1
  H  H4  8  0.2334  0.4347  0.8157  1
  H  H5  8  0.2339  0.4868  0.4777  1
  C  C6  8  0.0082  0.2529  0.1821  1
  C  C7  8  0.0597  0.2391  0.9910  1
  S  S8  8  0.0970  0.2294  0.1973  1
  N  N9  8  0.0133  0.2573  0.5729  1
  N  N10  8  0.0415  0.2667  0.4645  1
  N  N11  8  0.1003  0.2352  0.9082  1
  O  O12  8  0.1953  0.3487  0.6126  1
  O  O13  8  0.2351  0.0123  0.0789  1
]