data_C2S3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.26
_cell_length_b   13.32
_cell_length_c   4.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   C2S3N2
_chemical_formula_sum   'C8 S12 N8'
_cell_volume   629.71
_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
  C  C0  1  0.04  0.49  0.18  1.0
  C  C1  1  0.09  0.83  0.49  1.0
  C  C2  1  0.17  0.17  0.12  1.0
  C  C3  1  0.21  0.15  0.43  1.0
  C  C4  1  0.21  0.83  0.43  1.0
  C  C5  1  0.17  0.49  0.12  1.0
  C  C6  1  0.09  0.15  0.49  1.0
  C  C7  1  0.04  0.17  0.18  1.0
  S  S8  1  0.28  0.33  0.17  1.0
  S  S9  1  0.1  0.99  0.47  1.0
  S  S10  1  0.16  0.33  0.14  1.0
  S  S11  1  0.97  0.99  0.44  1.0
  S  S12  1  0.44  0.66  0.26  1.0
  S  S13  1  0.69  0.66  0.56  1.0
  S  S14  1  0.57  1.0  0.04  1.0
  S  S15  1  0.81  0.32  0.35  1.0
  S  S16  1  0.81  0.66  0.35  1.0
  S  S17  1  0.57  0.66  0.04  1.0
  S  S18  1  0.69  0.32  0.56  1.0
  S  S19  1  0.44  1.0  0.26  1.0
  N  N20  1  0.05  0.34  0.79  1.0
  N  N21  1  0.08  0.98  0.49  1.0
  N  N22  1  0.18  0.32  0.12  1.0
  N  N23  1  0.21  0.0  0.82  1.0
  N  N24  1  0.21  0.98  0.82  1.0
  N  N25  1  0.18  0.34  0.12  1.0
  N  N26  1  0.08  0.0  0.49  1.0
  N  N27  1  0.05  0.32  0.79  1.0

data_C2S3N2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.61
_cell_length_b   10.26
_cell_length_c   13.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   C2S3N2
_chemical_formula_sum   'C8 S12 N8'
_cell_volume   629.71
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  C  C0  2  0.12  0.09  0.67  1.0
  C  C1  2  0.12  0.09  0.99  1.0
  C  C2  2  0.18  0.96  0.67  1.0
  C  C3  2  0.18  0.96  0.99  1.0
  S  S4  2  0.04  0.69  0.16  1.0
  S  S5  2  0.04  0.69  0.5  1.0
  S  S6  2  0.14  0.84  0.83  1.0
  S  S7  2  0.17  0.97  0.83  1.0
  S  S8  2  0.26  0.56  0.16  1.0
  S  S9  2  0.26  0.56  0.5  1.0
  N  N10  2  0.18  0.95  0.84  1.0
  N  N11  2  0.18  0.95  0.82  1.0
  N  N12  2  0.49  0.92  0.18  1.0
  N  N13  2  0.49  0.92  0.16  1.0

C C C C C C C C S S S S S S S S S S S S N N N N N N N N