data_CdH5C3S2NCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   22.36
_cell_length_c   9.85
_cell_angle_alpha   90.0
_cell_angle_beta   112.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdH5C3S2NCl2
_chemical_formula_sum   'Cd4 H20 C12 S8 N4 Cl8'
_cell_volume   794.49
_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  0.98  0.35  0.43  1.0
  Cd  Cd1  1  0.08  0.19  0.97  1.0
  Cd  Cd2  1  0.13  0.01  0.66  1.0
  Cd  Cd3  1  0.03  0.17  0.11  1.0
  H  H4  1  0.12  0.5  0.86  1.0
  H  H5  1  0.02  0.04  0.32  1.0
  H  H6  1  0.99  0.86  0.23  1.0
  H  H7  1  0.09  0.32  0.77  1.0
  H  H8  1  0.88  0.42  0.26  1.0
  H  H9  1  0.78  0.13  0.72  1.0
  H  H10  1  0.23  0.94  0.82  1.0
  H  H11  1  0.33  0.24  0.37  1.0
  H  H12  1  0.85  0.81  0.15  1.0
  H  H13  1  0.75  0.73  0.61  1.0
  H  H14  1  0.26  0.55  0.94  1.0
  H  H15  1  0.36  0.63  0.48  1.0
  H  H16  1  0.64  0.83  0.62  1.0
  H  H17  1  0.54  0.72  0.08  1.0
  H  H18  1  0.47  0.53  0.46  1.0
  H  H19  1  0.57  0.65  0.01  1.0
  H  H20  1  0.57  0.52  0.25  1.0
  H  H21  1  0.67  0.02  0.8  1.0
  H  H22  1  0.53  0.84  0.83  1.0
  H  H23  1  0.44  0.34  0.29  1.0
  C  C24  1  0.83  0.69  0.67  1.0
  C  C25  1  0.93  0.85  0.21  1.0
  C  C26  1  0.28  0.67  0.42  1.0
  C  C27  1  0.18  0.51  0.88  1.0
  C  C28  1  0.8  0.85  0.08  1.0
  C  C29  1  0.7  0.7  0.54  1.0
  C  C30  1  0.31  0.51  0.01  1.0
  C  C31  1  0.41  0.67  0.55  1.0
  C  C32  1  0.83  0.36  0.94  1.0
  C  C33  1  0.73  0.18  0.4  1.0
  C  C34  1  0.28  1.0  0.15  1.0
  C  C35  1  0.38  0.18  0.69  1.0
  S  S36  1  0.24  0.25  0.45  1.0
  S  S37  1  0.34  0.29  0.99  1.0
  S  S38  1  0.87  0.11  0.64  1.0
  S  S39  1  0.77  0.07  0.09  1.0
  S  S40  1  0.88  0.79  0.99  1.0
  S  S41  1  0.98  0.75  0.53  1.0
  S  S42  1  0.23  0.57  0.1  1.0
  S  S43  1  0.13  0.61  0.56  1.0
  N  N44  1  0.2  0.62  0.55  1.0
  N  N45  1  0.1  0.92  0.01  1.0
  N  N46  1  0.91  0.74  0.53  1.0
  N  N47  1  0.01  0.44  0.08  1.0
  Cl  Cl48  1  0.01  0.99  0.07  1.0
  Cl  Cl49  1  0.11  0.55  0.62  1.0
  Cl  Cl50  1  0.1  0.37  0.01  1.0
  Cl  Cl51  1  1.0  0.81  0.47  1.0
  Cl  Cl52  1  0.12  0.88  0.65  1.0
  Cl  Cl53  1  0.02  0.66  0.11  1.0
  Cl  Cl54  1  0.99  0.48  0.43  1.0
  Cl  Cl55  1  0.09  0.7  0.98  1.0

data_CdH5C3S2NCl2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.91
_cell_length_b   9.09
_cell_length_c   22.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.69
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CdH5C3S2NCl2
_chemical_formula_sum   'Cd4 H20 C12 S8 N4 Cl8'
_cell_volume   794.49
_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  0.03  0.61  0.83  1.0
  Cd  Cd1  2  0.41  0.93  0.01  1.0
  H  H2  2  0.05  0.04  0.53  1.0
  H  H3  2  0.11  0.78  0.76  1.0
  H  H4  2  0.19  0.89  0.37  1.0
  H  H5  2  0.19  0.73  0.14  1.0
  H  H6  2  0.19  0.21  0.34  1.0
  H  H7  2  0.26  0.82  0.32  1.0
  H  H8  2  0.37  0.25  0.16  1.0
  H  H9  2  0.37  0.56  0.55  1.0
  H  H10  2  0.45  0.68  0.94  1.0
  H  H11  2  0.49  0.58  0.65  1.0
  C  C12  2  0.18  0.35  1.0  1.0
  C  C13  2  0.21  0.96  0.33  1.0
  C  C14  2  0.21  0.83  0.33  1.0
  C  C15  2  0.34  0.62  0.51  1.0
  C  C16  2  0.34  0.49  0.51  1.0
  C  C17  2  0.38  0.1  0.82  1.0
  S  S18  2  0.06  0.49  0.57  1.0
  S  S19  2  0.17  0.95  0.11  1.0
  S  S20  2  0.28  0.59  0.93  1.0
  S  S21  2  0.38  0.06  0.39  1.0
  N  N22  2  0.13  0.49  0.56  1.0
  N  N23  2  0.42  0.97  0.74  1.0
  Cl  Cl24  2  0.02  0.57  0.37  1.0
  Cl  Cl25  2  0.04  0.61  0.7  1.0
  Cl  Cl26  2  0.4  0.93  0.52  1.0
  Cl  Cl27  2  0.42  0.97  0.19  1.0

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