data_[H8C2S2N4]
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
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [8.5288]
_cell_length_b [5.4976]
_cell_length_c [7.5047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [H4CSN2]
_chemical_formula_sum '[H8 C2 S2 N4]'
_cell_volume [351.8812]
_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  4  0.1308  0.2530  0.6370  1.0
  H  H1  4  0.2376  0.0069  0.0769  1.0
  C  C2  2  0.0000  0.0513  0.0726  1.0
  S  S3  2  0.0000  0.3453  0.0056  1.0
  N  N4  4  0.1336  0.0747  0.6002  1.0
]