data_[H52S8N12O32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  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 [Cc]
_cell_length_a [16.0042]
_cell_length_b [5.8078]
_cell_length_c [10.3764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9657]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H13S2N3O8]
_chemical_formula_sum '[H52 S8 N12 O32]'
_cell_volume [949.9120]
_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  0.0020  0.0264  0.9921  1
  H  H1  4  0.0330  0.1846  0.2066  1
  H  H2  4  0.0368  0.3939  0.3174  1
  H  H3  4  0.1631  0.3772  0.5749  1
  H  H4  4  0.1808  0.3280  0.7382  1
  H  H5  4  0.1888  0.1102  0.6341  1
  H  H6  4  0.2405  0.1731  0.3432  1
  H  H7  4  0.2617  0.3339  0.6526  1
  H  H8  4  0.3155  0.3904  0.3667  1
  H  H9  4  0.3233  0.1719  0.2623  1
  H  H10  4  0.3369  0.1189  0.4260  1
  H  H11  4  0.4548  0.2973  0.7962  1
  H  H12  4  0.4593  0.1002  0.6808  1
  S  S13  4  0.1159  0.2043  0.9580  1
  S  S14  4  0.3878  0.2996  0.0421  1
  N  N15  4  0.1990  0.2861  0.6506  1
  N  N16  4  0.3038  0.2140  0.3491  1
  N  N17  4  0.4963  0.2048  0.7503  1
  O  O18  4  0.0169  0.1803  0.9402  1
  O  O19  4  0.1304  0.4377  0.9079  1
  O  O20  4  0.1472  0.0212  0.8817  1
  O  O21  4  0.1488  0.1826  0.0996  1
  O  O22  4  0.3519  0.3227  0.8996  1
  O  O23  4  0.3520  0.4756  0.1195  1
  O  O24  4  0.3710  0.0620  0.0880  1
  O  O25  4  0.4831  0.3302  0.0592  1
]