data_CdH7C11S2N3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.26
_cell_length_b   8.31
_cell_length_c   11.16
_cell_angle_alpha   106.99
_cell_angle_beta   92.29
_cell_angle_gamma   117.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdH7C11S2N3O
_chemical_formula_sum   'Cd2 H14 C22 S4 N6 O2'
_cell_volume   635.78
_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
  Cd  Cd0  1  0.72  0.71  0.21  1.0
  Cd  Cd1  1  0.27  0.76  0.23  1.0
  H  H2  1  0.53  0.12  0.34  1.0
  H  H3  1  0.46  0.35  0.1  1.0
  H  H4  1  0.82  0.19  0.32  1.0
  H  H5  1  0.17  0.28  0.12  1.0
  H  H6  1  0.84  0.62  0.57  1.0
  H  H7  1  0.15  0.85  0.87  1.0
  H  H8  1  0.27  0.08  0.91  1.0
  H  H9  1  0.72  0.4  0.53  1.0
  H  H10  1  0.88  0.44  0.02  1.0
  H  H11  1  0.11  0.03  0.42  1.0
  H  H12  1  0.28  0.06  0.99  1.0
  H  H13  1  0.71  0.41  0.46  1.0
  H  H14  1  0.25  0.72  0.8  1.0
  H  H15  1  0.74  0.75  0.64  1.0
  C  C16  1  0.37  0.6  0.09  1.0
  C  C17  1  0.62  0.87  0.35  1.0
  C  C18  1  0.77  0.71  0.39  1.0
  C  C19  1  0.22  0.76  0.06  1.0
  C  C20  1  0.93  0.92  0.34  1.0
  C  C21  1  0.06  0.55  0.11  1.0
  C  C22  1  0.48  0.34  0.46  1.0
  C  C23  1  0.51  0.13  0.98  1.0
  C  C24  1  0.03  0.01  0.68  1.0
  C  C25  1  0.96  0.46  0.76  1.0
  C  C26  1  0.03  0.24  0.8  1.0
  C  C27  1  0.96  0.23  0.64  1.0
  C  C28  1  0.62  0.84  0.02  1.0
  C  C29  1  0.37  0.63  0.42  1.0
  C  C30  1  0.41  0.72  0.08  1.0
  C  C31  1  0.57  0.75  0.36  1.0
  C  C32  1  0.64  0.94  0.92  1.0
  C  C33  1  0.35  0.53  0.52  1.0
  C  C34  1  0.08  0.29  0.71  1.0
  C  C35  1  0.9  0.18  0.73  1.0
  C  C36  1  0.28  0.45  0.64  1.0
  C  C37  1  0.71  0.02  0.8  1.0
  S  S38  1  0.47  0.81  0.03  1.0
  S  S39  1  0.52  0.66  0.41  1.0
  S  S40  1  0.09  0.49  0.33  1.0
  S  S41  1  0.9  0.98  0.12  1.0
  N  N42  1  0.75  0.11  0.18  1.0
  N  N43  1  0.24  0.36  0.26  1.0
  N  N44  1  0.82  0.86  0.7  1.0
  N  N45  1  0.17  0.61  0.75  1.0
  N  N46  1  0.72  0.84  0.43  1.0
  N  N47  1  0.27  0.63  0.01  1.0
  O  O48  1  0.98  0.11  0.35  1.0
  O  O49  1  0.0  0.36  0.09  1.0

data_CdH7C11S2N3O
_symmetry_space_group_name_H-M   P-1
_cell_length_a   8.26
_cell_length_b   8.31
_cell_length_c   11.16
_cell_angle_alpha   106.99
_cell_angle_beta   92.29
_cell_angle_gamma   117.39
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CdH7C11S2N3O
_chemical_formula_sum   'Cd2 H14 C22 S4 N6 O2'
_cell_volume   635.78
_cell_formula_units_Z   2
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  0.22  0.47  0.99  1.0
  H  H1  2  0.04  0.89  0.12  1.0
  H  H2  2  0.21  0.17  0.23  1.0
  H  H3  2  0.22  0.16  0.31  1.0
  H  H4  2  0.24  0.52  0.42  1.0
  H  H5  2  0.33  0.96  0.1  1.0
  H  H6  2  0.35  0.38  0.35  1.0
  H  H7  2  0.39  0.2  0.8  1.0
  C  C8  2  0.01  0.9  0.76  1.0
  C  C9  2  0.08  0.52  0.14  1.0
  C  C10  2  0.12  0.63  0.13  1.0
  C  C11  2  0.13  0.61  0.8  1.0
  C  C12  2  0.15  0.71  0.7  1.0
  C  C13  2  0.21  0.79  0.58  1.0
  C  C14  2  0.28  0.48  0.17  1.0
  C  C15  2  0.41  0.94  0.51  1.0
  C  C16  2  0.43  0.68  0.11  1.0
  C  C17  2  0.47  0.22  0.54  1.0
  C  C18  2  0.47  0.99  0.42  1.0
  S  S19  2  0.03  0.43  0.19  1.0
  S  S20  2  0.41  0.75  0.89  1.0
  N  N21  2  0.22  0.6  0.21  1.0
  N  N22  2  0.25  0.88  0.96  1.0
  N  N23  2  0.32  0.62  0.48  1.0
  O  O24  2  0.49  0.87  0.13  1.0

Cd Cd 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 C C C C C C C C C C S S S S N N N N N N O O