data_CdH7C10N3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03
_cell_length_b   8.71
_cell_length_c   10.23
_cell_angle_alpha   74.89
_cell_angle_beta   75.19
_cell_angle_gamma   70.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdH7C10N3O4
_chemical_formula_sum   'Cd2 H14 C20 N6 O8'
_cell_volume   560.02
_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  0.09  0.58  0.42  1.0
  Cd  Cd1  1  0.46  0.54  0.28  1.0
  H  H2  1  0.26  0.85  0.58  1.0
  H  H3  1  0.28  0.26  0.12  1.0
  H  H4  1  0.26  0.88  0.13  1.0
  H  H5  1  0.29  0.23  0.57  1.0
  H  H6  1  0.03  0.67  0.24  1.0
  H  H7  1  0.52  0.45  0.46  1.0
  H  H8  1  0.81  0.51  0.91  1.0
  H  H9  1  0.73  0.61  0.79  1.0
  H  H10  1  0.61  0.51  0.64  1.0
  H  H11  1  0.94  0.6  0.06  1.0
  H  H12  1  0.42  0.67  0.21  1.0
  H  H13  1  0.13  0.45  0.49  1.0
  H  H14  1  0.21  0.19  0.7  1.0
  H  H15  1  0.33  0.92  0.0  1.0
  C  C16  1  0.62  0.88  0.25  1.0
  C  C17  1  0.92  0.23  0.45  1.0
  C  C18  1  0.61  0.79  0.1  1.0
  C  C19  1  0.93  0.32  0.6  1.0
  C  C20  1  0.04  0.55  0.61  1.0
  C  C21  1  0.51  0.56  0.09  1.0
  C  C22  1  0.48  0.46  0.3  1.0
  C  C23  1  0.06  0.65  0.4  1.0
  C  C24  1  0.51  0.61  0.51  1.0
  C  C25  1  0.04  0.5  0.19  1.0
  C  C26  1  0.1  0.63  0.19  1.0
  C  C27  1  0.44  0.48  0.51  1.0
  C  C28  1  0.64  0.57  0.42  1.0
  C  C29  1  0.9  0.54  0.28  1.0
  C  C30  1  0.91  0.63  0.19  1.0
  C  C31  1  0.63  0.48  0.51  1.0
  C  C32  1  0.04  0.96  0.74  1.0
  C  C33  1  0.51  0.15  0.96  1.0
  C  C34  1  0.26  0.19  0.35  1.0
  C  C35  1  0.29  0.92  0.35  1.0
  N  N36  1  0.05  0.8  0.98  1.0
  N  N37  1  0.5  0.31  0.72  1.0
  N  N38  1  0.38  0.82  0.6  1.0
  N  N39  1  0.16  0.3  0.1  1.0
  N  N40  1  0.07  0.53  0.48  1.0
  N  N41  1  0.47  0.59  0.22  1.0
  O  O42  1  0.21  0.87  0.15  1.0
  O  O43  1  0.33  0.24  0.55  1.0
  O  O44  1  0.46  0.43  0.19  1.0
  O  O45  1  0.09  0.68  0.51  1.0
  O  O46  1  0.5  0.85  0.6  1.0
  O  O47  1  0.04  0.27  0.1  1.0
  O  O48  1  0.31  0.29  0.73  1.0
  O  O49  1  0.23  0.82  0.97  1.0

data_CdH7C10N3O4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.03
_cell_length_b   8.71
_cell_length_c   10.23
_cell_angle_alpha   74.89
_cell_angle_beta   75.19
_cell_angle_gamma   70.55
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CdH7C10N3O4
_chemical_formula_sum   'Cd2 H14 C20 N6 O8'
_cell_volume   560.02
_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  0.18  0.48  0.93  1.0
  H  H1  2  0.01  0.2  0.77  1.0
  H  H2  2  0.01  0.17  0.22  1.0
  H  H3  2  0.06  0.87  0.65  1.0
  H  H4  2  0.15  0.61  0.86  1.0
  H  H5  2  0.25  0.39  0.11  1.0
  H  H6  2  0.33  0.46  0.29  1.0
  H  H7  2  0.46  0.55  0.44  1.0
  C  C8  2  0.01  0.87  0.0  1.0
  C  C9  2  0.17  0.42  0.16  1.0
  C  C10  2  0.21  0.4  0.95  1.0
  C  C11  2  0.23  0.1  0.61  1.0
  C  C12  2  0.23  0.56  0.16  1.0
  C  C13  2  0.23  0.5  0.74  1.0
  C  C14  2  0.34  0.73  0.75  1.0
  C  C15  2  0.35  0.82  0.9  1.0
  C  C16  2  0.36  0.43  0.16  1.0
  C  C17  2  0.37  0.52  0.07  1.0
  N  N18  2  0.11  0.76  0.25  1.0
  N  N19  2  0.2  0.53  0.87  1.0
  N  N20  2  0.22  0.26  0.37  1.0
  O  O21  2  0.04  0.24  0.38  1.0
  O  O22  2  0.06  0.18  0.2  1.0
  O  O23  2  0.19  0.37  0.84  1.0
  O  O24  2  0.23  0.79  0.25  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 N N N N N N O O O O O O O O