data_CdH12C7N5ClO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73
_cell_length_b   8.82
_cell_length_c   11.28
_cell_angle_alpha   87.77
_cell_angle_beta   77.07
_cell_angle_gamma   77.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdH12C7N5ClO6
_chemical_formula_sum   'Cd2 H24 C14 N10 Cl2 O12'
_cell_volume   637.56
_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  0.41  0.18  0.99  1.0
  Cd  Cd1  1  0.74  0.33  0.0  1.0
  H  H2  1  0.11  0.46  0.49  1.0
  H  H3  1  0.04  0.05  0.51  1.0
  H  H4  1  0.58  0.36  0.2  1.0
  H  H5  1  0.57  0.15  0.8  1.0
  H  H6  1  0.21  0.29  0.52  1.0
  H  H7  1  0.94  0.23  0.47  1.0
  H  H8  1  0.69  0.92  0.92  1.0
  H  H9  1  0.45  0.59  0.07  1.0
  H  H10  1  0.4  0.46  0.17  1.0
  H  H11  1  0.75  0.05  0.82  1.0
  H  H12  1  0.5  0.94  0.63  1.0
  H  H13  1  0.65  0.57  0.37  1.0
  H  H14  1  0.54  0.13  0.79  1.0
  H  H15  1  0.61  0.39  0.21  1.0
  H  H16  1  0.08  0.29  0.83  1.0
  H  H17  1  0.07  0.22  0.17  1.0
  H  H18  1  0.99  0.22  0.39  1.0
  H  H19  1  0.16  0.3  0.6  1.0
  H  H20  1  0.94  0.8  0.63  1.0
  H  H21  1  0.21  0.71  0.36  1.0
  H  H22  1  0.01  0.21  0.1  1.0
  H  H23  1  0.14  0.3  0.9  1.0
  H  H24  1  0.61  0.11  0.82  1.0
  H  H25  1  0.54  0.41  0.18  1.0
  C  C26  1  0.69  0.93  0.48  1.0
  C  C27  1  0.45  0.58  0.52  1.0
  C  C28  1  0.02  0.28  0.15  1.0
  C  C29  1  0.13  0.24  0.84  1.0
  C  C30  1  0.33  0.22  0.72  1.0
  C  C31  1  0.81  0.29  0.27  1.0
  C  C32  1  0.41  0.9  0.65  1.0
  C  C33  1  0.74  0.61  0.35  1.0
  C  C34  1  0.09  0.5  0.89  1.0
  C  C35  1  0.06  0.01  0.1  1.0
  C  C36  1  0.58  0.88  0.46  1.0
  C  C37  1  0.56  0.63  0.53  1.0
  C  C38  1  0.54  0.36  0.65  1.0
  C  C39  1  0.61  0.15  0.34  1.0
  N  N40  1  0.09  0.3  0.17  1.0
  N  N41  1  0.06  0.21  0.82  1.0
  N  N42  1  0.63  0.92  0.38  1.0
  N  N43  1  0.52  0.6  0.62  1.0
  N  N44  1  0.29  0.56  0.94  1.0
  N  N45  1  0.85  0.96  0.06  1.0
  N  N46  1  0.61  0.52  0.56  1.0
  N  N47  1  0.54  0.99  0.43  1.0
  N  N48  1  0.92  0.17  0.42  1.0
  N  N49  1  0.23  0.34  0.57  1.0
  Cl  Cl50  1  0.65  0.68  0.18  1.0
  Cl  Cl51  1  0.49  0.83  0.82  1.0
  O  O52  1  0.23  0.83  0.78  1.0
  O  O53  1  0.91  0.68  0.22  1.0
  O  O54  1  0.22  0.33  0.09  1.0
  O  O55  1  0.93  0.19  0.91  1.0
  O  O56  1  0.31  0.75  0.13  1.0
  O  O57  1  0.83  0.76  0.87  1.0
  O  O58  1  0.22  0.59  0.06  1.0
  O  O59  1  0.93  0.93  0.94  1.0
  O  O60  1  0.38  0.11  0.8  1.0
  O  O61  1  0.76  0.41  0.2  1.0
  O  O62  1  0.13  0.21  0.5  1.0
  O  O63  1  0.02  0.3  0.49  1.0

data_CdH12C7N5ClO6
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.73
_cell_length_b   8.82
_cell_length_c   11.28
_cell_angle_alpha   87.77
_cell_angle_beta   77.07
_cell_angle_gamma   77.6
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CdH12C7N5ClO6
_chemical_formula_sum   'Cd2 H24 C14 N10 Cl2 O12'
_cell_volume   637.56
_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  0.34  0.93  0.5  1.0
  H  H1  2  0.0  0.04  0.33  1.0
  H  H2  2  0.04  0.21  0.99  1.0
  H  H3  2  0.07  0.05  0.4  1.0
  H  H4  2  0.09  0.04  0.1  1.0
  H  H5  2  0.13  0.45  0.86  1.0
  H  H6  2  0.14  0.03  0.02  1.0
  H  H7  2  0.32  0.2  0.68  1.0
  H  H8  2  0.38  0.34  0.57  1.0
  H  H9  2  0.43  0.68  0.13  1.0
  H  H10  2  0.47  0.87  0.29  1.0
  H  H11  2  0.47  0.15  0.68  1.0
  H  H12  2  0.49  0.89  0.3  1.0
  C  C13  2  0.01  0.25  0.39  1.0
  C  C14  2  0.06  0.98  0.35  1.0
  C  C15  2  0.26  0.96  0.22  1.0
  C  C16  2  0.33  0.64  0.15  1.0
  C  C17  2  0.38  0.33  0.02  1.0
  C  C18  2  0.46  0.11  0.15  1.0
  C  C19  2  0.49  0.37  0.04  1.0
  N  N20  2  0.02  0.05  0.68  1.0
  N  N21  2  0.15  0.09  0.07  1.0
  N  N22  2  0.22  0.3  0.44  1.0
  N  N23  2  0.44  0.34  0.12  1.0
  N  N24  2  0.47  0.74  0.94  1.0
  Cl  Cl25  2  0.42  0.58  0.32  1.0
  O  O26  2  0.05  0.95  0.01  1.0
  O  O27  2  0.14  0.07  0.59  1.0
  O  O28  2  0.15  0.33  0.56  1.0
  O  O29  2  0.16  0.58  0.28  1.0
  O  O30  2  0.24  0.5  0.63  1.0
  O  O31  2  0.31  0.85  0.3  1.0

Cd Cd H H H H 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 C C N N N N N N N N N N Cl Cl O O O O O O O O O O O O