data_CdH2C4NO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   6.75
_cell_length_c   8.57
_cell_angle_alpha   87.51
_cell_angle_beta   75.35
_cell_angle_gamma   77.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdH2C4NO5
_chemical_formula_sum   'Cd2 H4 C8 N2 O10'
_cell_volume   278.63
_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  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.34  0.26  0.15  1.0
  H  H2  1  0.57  0.77  0.43  1.0
  H  H3  1  0.12  0.74  0.86  1.0
  H  H4  1  0.46  0.41  0.33  1.0
  H  H5  1  0.22  0.1  0.96  1.0
  C  C6  1  0.1  0.05  0.6  1.0
  C  C7  1  0.59  0.46  0.69  1.0
  C  C8  1  0.22  0.66  0.77  1.0
  C  C9  1  0.47  0.85  0.52  1.0
  C  C10  1  0.84  0.41  0.95  1.0
  C  C11  1  0.84  0.1  0.34  1.0
  C  C12  1  0.42  0.42  0.02  1.0
  C  C13  1  0.26  0.09  0.27  1.0
  N  N14  1  0.88  0.08  0.16  1.0
  N  N15  1  0.81  0.44  0.13  1.0
  O  O16  1  0.7  0.44  0.67  1.0
  O  O17  1  0.98  0.07  0.62  1.0
  O  O18  1  0.88  0.59  0.19  1.0
  O  O19  1  0.8  0.92  0.1  1.0
  O  O20  1  0.58  0.2  0.47  1.0
  O  O21  1  0.1  0.32  0.82  1.0
  O  O22  1  0.67  0.12  0.34  1.0
  O  O23  1  0.02  0.39  0.95  1.0
  O  O24  1  0.76  0.58  0.89  1.0
  O  O25  1  0.93  0.93  0.4  1.0

data_CdH2C4NO5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.09
_cell_length_b   6.75
_cell_length_c   8.57
_cell_angle_alpha   87.51
_cell_angle_beta   75.35
_cell_angle_gamma   77.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdH2C4NO5
_chemical_formula_sum   'Cd2 H4 C8 N2 O10'
_cell_volume   278.63
_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  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.34  0.26  0.15  1.0
  H  H2  1  0.12  0.74  0.86  1.0
  H  H3  1  0.22  0.1  0.96  1.0
  H  H4  1  0.46  0.41  0.33  1.0
  H  H5  1  0.57  0.77  0.43  1.0
  C  C6  1  0.1  0.05  0.6  1.0
  C  C7  1  0.22  0.66  0.77  1.0
  C  C8  1  0.26  0.09  0.27  1.0
  C  C9  1  0.42  0.42  0.02  1.0
  C  C10  1  0.47  0.85  0.52  1.0
  C  C11  1  0.59  0.46  0.69  1.0
  C  C12  1  0.84  0.41  0.95  1.0
  C  C13  1  0.84  0.1  0.34  1.0
  N  N14  1  0.81  0.44  0.13  1.0
  N  N15  1  0.88  0.08  0.16  1.0
  O  O16  1  0.02  0.39  0.95  1.0
  O  O17  1  0.1  0.32  0.82  1.0
  O  O18  1  0.58  0.2  0.47  1.0
  O  O19  1  0.67  0.12  0.34  1.0
  O  O20  1  0.7  0.44  0.67  1.0
  O  O21  1  0.76  0.58  0.89  1.0
  O  O22  1  0.8  0.92  0.1  1.0
  O  O23  1  0.88  0.59  0.19  1.0
  O  O24  1  0.93  0.93  0.4  1.0
  O  O25  1  0.98  0.07  0.62  1.0

Cd Cd H H H H C C C C C C C C N N O O O O O O O O O O
Cd Cd H H H H C C C C C C C C N N O O O O O O O O O O 0 19 - - o 0 14 - o o 0 5 o o - 1 13 o o o 1 12 o o o 1 4 o o o 2 9 o o o 3 8 o o o 4 22 o o o 4 20 o o o 4 15 o o o 6 17 - o o 7 16 o o o 10 23 + o o 10 15 o o + 10 24 o o o 11 22 o o o 11 14 o o o 11 25 o - o 14 19 o - o 14 22 o o o 15 23 + o - 15 18 o o o 20 22 o o o 21 23 o o o 