data_CdH4C2IN5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17
_cell_length_b   9.75
_cell_length_c   10.9
_cell_angle_alpha   90.0
_cell_angle_beta   109.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdH4C2IN5
_chemical_formula_sum   'Cd4 H16 C8 I4 N20'
_cell_volume   716.75
_cell_formula_units_Z   4
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  0.88  0.76  0.81  1.0
  Cd  Cd1  1  0.74  0.64  0.57  1.0
  Cd  Cd2  1  0.59  0.98  0.45  1.0
  Cd  Cd3  1  0.73  0.11  0.68  1.0
  H  H4  1  0.19  0.09  0.68  1.0
  H  H5  1  0.43  0.96  0.7  1.0
  H  H6  1  0.28  0.66  0.57  1.0
  H  H7  1  0.04  0.79  0.55  1.0
  H  H8  1  0.06  0.47  0.84  1.0
  H  H9  1  0.26  0.34  0.29  1.0
  H  H10  1  0.41  0.28  0.42  1.0
  H  H11  1  0.21  0.4  0.96  1.0
  H  H12  1  0.5  0.33  0.32  1.0
  H  H13  1  0.82  0.2  0.81  1.0
  H  H14  1  0.97  0.41  0.94  1.0
  H  H15  1  0.65  0.54  0.44  1.0
  H  H16  1  0.53  0.65  0.84  1.0
  H  H17  1  0.79  0.53  0.29  1.0
  H  H18  1  0.94  0.09  0.41  1.0
  H  H19  1  0.68  0.22  0.96  1.0
  C  C20  1  0.78  0.48  0.14  1.0
  C  C21  1  0.54  0.35  0.99  1.0
  C  C22  1  0.69  0.27  0.11  1.0
  C  C23  1  0.93  0.4  0.27  1.0
  C  C24  1  0.74  0.54  0.82  1.0
  C  C25  1  0.58  0.41  0.3  1.0
  C  C26  1  0.73  0.2  0.43  1.0
  C  C27  1  0.89  0.33  0.95  1.0
  I  I28  1  0.5  0.74  0.84  1.0
  I  I29  1  0.12  0.61  0.54  1.0
  I  I30  1  0.97  0.01  0.41  1.0
  I  I31  1  0.35  0.13  0.72  1.0
  N  N32  1  0.62  0.58  0.63  1.0
  N  N33  1  0.7  0.45  0.5  1.0
  N  N34  1  0.85  0.17  0.62  1.0
  N  N35  1  0.77  0.3  0.76  1.0
  N  N36  1  0.25  0.96  0.73  1.0
  N  N37  1  0.07  0.84  0.4  1.0
  N  N38  1  0.22  0.78  0.53  1.0
  N  N39  1  0.4  0.91  0.85  1.0
  N  N40  1  0.99  0.34  0.41  1.0
  N  N41  1  0.33  0.21  0.71  1.0
  N  N42  1  0.48  0.41  0.84  1.0
  N  N43  1  0.14  0.54  0.54  1.0
  N  N44  1  0.84  0.51  0.5  1.0
  N  N45  1  0.48  0.39  0.63  1.0
  N  N46  1  0.63  0.23  0.76  1.0
  N  N47  1  0.99  0.36  0.62  1.0
  N  N48  1  0.09  0.25  0.1  1.0
  N  N49  1  0.23  0.12  0.03  1.0
  N  N50  1  0.38  0.5  0.15  1.0
  N  N51  1  0.24  0.62  0.23  1.0

data_CdH4C2IN5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.17
_cell_length_b   9.75
_cell_length_c   10.82
_cell_angle_alpha   90.0
_cell_angle_beta   108.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CdH4C2IN5
_chemical_formula_sum   'Cd4 H16 C8 I4 N20'
_cell_volume   716.75
_cell_formula_units_Z   4
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  0.04  0.89  0.18  1.0
  Cd  Cd1  2  0.06  0.24  0.05  1.0
  H  H2  2  0.07  0.54  0.31  1.0
  H  H3  2  0.09  0.33  0.18  1.0
  H  H4  2  0.12  0.4  0.79  1.0
  H  H5  2  0.14  0.47  0.66  1.0
  H  H6  2  0.38  0.09  0.07  1.0
  H  H7  2  0.4  0.35  0.34  1.0
  H  H8  2  0.4  0.79  0.95  1.0
  H  H9  2  0.42  0.78  0.21  1.0
  C  C10  2  0.17  0.46  0.32  1.0
  C  C11  2  0.19  0.67  0.2  1.0
  C  C12  2  0.44  0.52  0.64  1.0
  C  C13  2  0.47  0.6  0.51  1.0
  I  I14  2  0.45  0.87  0.22  1.0
  I  I15  2  0.47  0.26  0.09  1.0
  N  N16  2  0.09  0.75  0.6  1.0
  N  N17  2  0.09  0.42  0.13  1.0
  N  N18  2  0.11  0.38  0.47  1.0
  N  N19  2  0.12  0.7  0.0  1.0
  N  N20  2  0.24  0.36  0.13  1.0
  N  N21  2  0.26  0.51  0.0  1.0
  N  N22  2  0.41  0.91  0.9  1.0
  N  N23  2  0.44  0.96  0.77  1.0
  N  N24  2  0.47  0.54  0.21  1.0
  N  N25  2  0.49  0.34  0.09  1.0

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