data_[H12S4N4O16]
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 [P2_1/c]
_cell_length_a [5.1166]
_cell_length_b [10.9460]
_cell_length_c [8.2618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.0973]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3SNO4]
_chemical_formula_sum '[H12 S4 N4 O16]'
_cell_volume [364.1424]
_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  0.1727  0.1278  0.6298  1
  H  H1  4  0.4574  0.5913  0.8229  1
  H  H2  4  0.4623  0.2395  0.7013  1
  S  S3  4  0.0737  0.5901  0.2659  1
  N  N4  4  0.3580  0.1575  0.6211  1
  O  O5  4  0.0819  0.5305  0.8010  1
  O  O6  4  0.1250  0.6437  0.4431  1
  O  O7  4  0.2265  0.1886  0.4153  1
  O  O8  4  0.3434  0.6038  0.2524  1
]