data_CdHC2SN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   11.38
_cell_length_c   6.7
_cell_angle_alpha   90.0
_cell_angle_beta   112.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdHC2SN3
_chemical_formula_sum   'Cd4 H4 C8 S4 N12'
_cell_volume   424.75
_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
  Cd  Cd0  1  0.61  0.95  0.61  1.0
  Cd  Cd1  1  0.58  0.26  0.68  1.0
  Cd  Cd2  1  0.86  0.43  0.58  1.0
  Cd  Cd3  1  0.89  0.12  0.52  1.0
  H  H4  1  0.73  0.55  0.34  1.0
  H  H5  1  0.46  0.86  0.95  1.0
  H  H6  1  0.74  0.83  0.85  1.0
  H  H7  1  0.01  0.52  0.25  1.0
  C  C8  1  0.41  0.62  0.9  1.0
  C  C9  1  0.34  0.93  0.2  1.0
  C  C10  1  0.06  0.76  0.29  1.0
  C  C11  1  0.13  0.45  0.99  1.0
  C  C12  1  0.34  0.16  0.74  1.0
  C  C13  1  0.4  0.47  0.35  1.0
  C  C14  1  0.12  0.23  0.45  1.0
  C  C15  1  0.06  0.92  0.84  1.0
  S  S16  1  0.22  0.34  0.72  1.0
  S  S17  1  0.52  0.65  0.38  1.0
  S  S18  1  0.24  0.04  0.48  1.0
  S  S19  1  0.95  0.73  0.81  1.0
  N  N20  1  0.35  0.52  0.36  1.0
  N  N21  1  0.4  0.83  0.73  1.0
  N  N22  1  0.12  0.86  0.83  1.0
  N  N23  1  0.07  0.56  0.46  1.0
  N  N24  1  0.36  0.49  0.06  1.0
  N  N25  1  0.39  0.8  0.04  1.0
  N  N26  1  0.11  0.89  0.13  1.0
  N  N27  1  0.08  0.58  0.15  1.0
  N  N28  1  0.03  0.46  0.1  1.0
  N  N29  1  0.16  0.77  0.19  1.0
  N  N30  1  0.44  0.92  0.09  1.0
  N  N31  1  0.31  0.61  0.0  1.0

data_CdHC2SN3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.03
_cell_length_b   6.7
_cell_length_c   11.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.45
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CdHC2SN3
_chemical_formula_sum   'Cd4 H4 C8 S4 N12'
_cell_volume   424.75
_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
  Cd  Cd0  2  0.12  0.98  0.74  1.0
  Cd  Cd1  2  0.16  0.92  0.43  1.0
  H  H2  2  0.0  0.25  0.14  1.0
  H  H3  2  0.28  0.65  0.83  1.0
  C  C4  2  0.33  0.7  0.07  1.0
  C  C5  2  0.33  0.24  0.23  1.0
  C  C6  2  0.39  0.85  0.53  1.0
  C  C7  2  0.39  0.4  0.76  1.0
  S  S8  2  0.21  0.22  0.04  1.0
  S  S9  2  0.49  0.12  0.65  1.0
  N  N10  2  0.3  0.5  0.77  1.0
  N  N11  2  0.34  0.86  0.86  1.0
  N  N12  2  0.34  0.56  0.89  1.0
  N  N13  2  0.38  0.54  0.2  1.0
  N  N14  2  0.38  0.23  0.17  1.0
  N  N15  2  0.42  0.59  0.08  1.0

Cd Cd Cd Cd H H H H C C C C C C C C S S S S N N N N N N N N N N N N