data_CdH6C6INO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42
_cell_length_b   8.08
_cell_length_c   8.91
_cell_angle_alpha   104.77
_cell_angle_beta   91.7
_cell_angle_gamma   114.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdH6C6INO3
_chemical_formula_sum   'Cd2 H12 C12 I2 N2 O6'
_cell_volume   462.69
_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  0.13  0.14  0.13  1.0
  Cd  Cd1  1  0.63  0.57  0.38  1.0
  H  H2  1  0.68  0.72  0.02  1.0
  H  H3  1  0.08  0.99  0.49  1.0
  H  H4  1  0.25  0.47  0.21  1.0
  H  H5  1  0.51  0.24  0.3  1.0
  H  H6  1  0.41  0.74  0.74  1.0
  H  H7  1  0.35  0.96  0.77  1.0
  H  H8  1  0.09  0.47  0.6  1.0
  H  H9  1  0.66  0.23  0.91  1.0
  H  H10  1  0.48  0.99  0.1  1.0
  H  H11  1  0.27  0.71  0.41  1.0
  H  H12  1  0.5  0.83  0.08  1.0
  H  H13  1  0.26  0.87  0.43  1.0
  C  C14  1  0.95  0.76  0.28  1.0
  C  C15  1  0.81  0.94  0.23  1.0
  C  C16  1  0.39  0.45  0.84  1.0
  C  C17  1  0.37  0.25  0.67  1.0
  C  C18  1  0.01  0.06  0.13  1.0
  C  C19  1  0.75  0.64  0.38  1.0
  C  C20  1  0.39  0.81  0.61  1.0
  C  C21  1  0.37  0.9  0.91  1.0
  C  C22  1  0.15  0.98  0.78  1.0
  C  C23  1  0.61  0.72  0.73  1.0
  C  C24  1  0.16  0.56  0.08  1.0
  C  C25  1  0.6  0.14  0.43  1.0
  I  I26  1  0.2  0.07  0.49  1.0
  I  I27  1  0.55  0.63  0.03  1.0
  N  N28  1  0.52  0.36  0.54  1.0
  N  N29  1  0.24  0.35  0.97  1.0
  O  O30  1  0.03  0.95  0.01  1.0
  O  O31  1  0.73  0.76  0.51  1.0
  O  O32  1  0.5  0.65  0.06  1.0
  O  O33  1  0.26  0.05  0.45  1.0
  O  O34  1  0.42  0.06  0.0  1.0
  O  O35  1  0.34  0.64  0.51  1.0

data_CdH6C6INO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.42
_cell_length_b   8.08
_cell_length_c   8.91
_cell_angle_alpha   104.77
_cell_angle_beta   91.7
_cell_angle_gamma   114.84
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CdH6C6INO3
_chemical_formula_sum   'Cd2 H12 C12 I2 N2 O6'
_cell_volume   462.69
_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  0.25  0.21  0.12  1.0
  H  H1  2  0.03  0.39  0.48  1.0
  H  H2  2  0.11  0.64  0.85  1.0
  H  H3  2  0.12  0.48  0.83  1.0
  H  H4  2  0.13  0.89  0.04  1.0
  H  H5  2  0.29  0.88  0.66  1.0
  H  H6  2  0.3  0.36  0.76  1.0
  C  C7  2  0.01  0.1  0.59  1.0
  C  C8  2  0.01  0.46  0.35  1.0
  C  C9  2  0.22  0.79  0.17  1.0
  C  C10  2  0.23  0.37  0.47  1.0
  C  C11  2  0.37  0.29  0.12  1.0
  C  C12  2  0.43  0.59  0.97  1.0
  I  I13  2  0.18  0.28  0.77  1.0
  N  N14  2  0.14  0.0  0.28  1.0
  O  O15  2  0.04  0.71  0.75  1.0
  O  O16  2  0.12  0.3  0.81  1.0
  O  O17  2  0.35  0.41  0.25  1.0

Cd Cd H H H H H H H H H H H H C C C C C C C C C C C C I I N N O O O O O O