data_[H16C2S2N8O8]
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 [P-1]
_cell_length_a [5.8607]
_cell_length_b [7.2516]
_cell_length_c [7.5418]
_cell_angle_alpha [107.4373]
_cell_angle_beta [102.2601]
_cell_angle_gamma [95.1548]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8CS(NO)4]
_chemical_formula_sum '[H16 C2 S2 N8 O8]'
_cell_volume [294.7390]
_cell_formula_units_Z [2]
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  2  0.0875  0.1498  0.6624  1
  H  H1  2  0.0914  0.2519  0.1813  1
  H  H2  2  0.1466  0.0241  0.2054  1
  H  H3  2  0.1640  0.5299  0.7384  1
  H  H4  2  0.2775  0.6956  0.9702  1
  H  H5  2  0.3739  0.0994  0.6707  1
  H  H6  2  0.4205  0.7685  0.6483  1
  H  H7  2  0.4670  0.5873  0.8434  1
  C  C8  2  0.1654  0.9112  0.7475  1
  S  S9  2  0.2676  0.6505  0.2853  1
  N  N10  2  0.0356  0.1262  0.2073  1
  N  N11  2  0.2093  0.0607  0.6856  1
  N  N12  2  0.3052  0.6426  0.8301  1
  N  N13  2  0.3446  0.8044  0.7661  1
  O  O14  2  0.0582  0.6475  0.3673  1
  O  O15  2  0.2572  0.4557  0.1391  1
  O  O16  2  0.2664  0.8027  0.1877  1
  O  O17  2  0.4895  0.6992  0.4396  1
]