data_Cu2H18C24I2N4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.69
_cell_length_b   15.69
_cell_length_c   8.78
_cell_angle_alpha   99.53
_cell_angle_beta   99.53
_cell_angle_gamma   15.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2H18C24I2N4O3
_chemical_formula_sum   'Cu2 H18 C24 I2 N4 O3'
_cell_volume   556.88
_cell_formula_units_Z   1
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
  Cu  Cu0  1  0.06  0.02  0.94  1.0
  Cu  Cu1  1  0.59  0.02  0.72  1.0
  H  H2  1  0.72  0.55  0.91  1.0
  H  H3  1  0.93  0.55  0.74  1.0
  H  H4  1  0.14  0.47  0.79  1.0
  H  H5  1  0.51  0.47  0.86  1.0
  H  H6  1  0.08  0.32  0.93  1.0
  H  H7  1  0.57  0.32  0.73  1.0
  H  H8  1  0.63  0.16  0.78  1.0
  H  H9  1  0.02  0.16  0.87  1.0
  H  H10  1  0.03  0.39  0.5  1.0
  H  H11  1  0.62  0.39  0.16  1.0
  H  H12  1  0.05  0.74  0.62  1.0
  H  H13  1  0.6  0.74  0.03  1.0
  H  H14  1  0.33  0.76  0.13  1.0
  H  H15  1  0.32  0.76  0.53  1.0
  H  H16  1  0.29  0.44  0.77  1.0
  H  H17  1  0.36  0.44  0.89  1.0
  H  H18  1  0.59  0.48  0.95  1.0
  H  H19  1  0.06  0.48  0.71  1.0
  C  C20  1  0.21  0.1  0.68  1.0
  C  C21  1  0.44  0.1  0.97  1.0
  C  C22  1  0.5  0.5  0.31  1.0
  C  C23  1  0.14  0.5  0.34  1.0
  C  C24  1  0.63  0.29  0.46  1.0
  C  C25  1  0.02  0.29  0.2  1.0
  C  C26  1  0.92  0.59  0.92  1.0
  C  C27  1  0.73  0.59  0.74  1.0
  C  C28  1  0.01  0.12  0.2  1.0
  C  C29  1  0.64  0.12  0.45  1.0
  C  C30  1  0.94  0.82  0.05  1.0
  C  C31  1  0.71  0.82  0.61  1.0
  C  C32  1  0.95  0.57  0.2  1.0
  C  C33  1  0.7  0.57  0.46  1.0
  C  C34  1  0.01  0.47  0.67  1.0
  C  C35  1  0.64  0.47  0.98  1.0
  C  C36  1  0.04  0.02  0.51  1.0
  C  C37  1  0.61  0.02  0.15  1.0
  C  C38  1  0.98  0.65  0.85  1.0
  C  C39  1  0.67  0.65  0.81  1.0
  C  C40  1  0.9  0.74  0.38  1.0
  C  C41  1  0.75  0.74  0.28  1.0
  C  C42  1  0.88  0.21  0.55  1.0
  C  C43  1  0.77  0.21  0.1  1.0
  I  I44  1  0.55  0.08  0.17  1.0
  I  I45  1  0.1  0.08  0.48  1.0
  N  N46  1  0.9  0.36  0.1  1.0
  N  N47  1  0.75  0.36  0.56  1.0
  N  N48  1  0.96  0.01  0.4  1.0
  N  N49  1  0.69  0.01  0.26  1.0
  O  O50  1  0.0  0.13  0.3  1.0
  O  O51  1  0.65  0.13  0.36  1.0
  O  O52  1  0.56  0.33  0.0  1.0

data_Cu2H18C24I2N4O3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   8.78
_cell_length_c   15.69
_cell_angle_alpha   99.53
_cell_angle_beta   97.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2H18C24I2N4O3
_chemical_formula_sum   'Cu2 H18 C24 I2 N4 O3'
_cell_volume   556.88
_cell_formula_units_Z   1
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
  Cu  Cu0  1  0.02  0.72  0.6  1.0
  Cu  Cu1  1  0.02  0.94  0.08  1.0
  H  H2  1  0.16  0.78  0.8  1.0
  H  H3  1  0.16  0.87  0.18  1.0
  H  H4  1  0.32  0.73  0.89  1.0
  H  H5  1  0.32  0.93  0.39  1.0
  H  H6  1  0.39  0.16  0.01  1.0
  H  H7  1  0.39  0.5  0.42  1.0
  H  H8  1  0.44  0.77  0.72  1.0
  H  H9  1  0.44  0.89  0.8  1.0
  H  H10  1  0.47  0.79  0.62  1.0
  H  H11  1  0.47  0.86  0.98  1.0
  H  H12  1  0.48  0.71  0.53  1.0
  H  H13  1  0.48  0.95  0.07  1.0
  H  H14  1  0.55  0.74  0.48  1.0
  H  H15  1  0.55  0.91  0.27  1.0
  H  H16  1  0.74  0.03  0.35  1.0
  H  H17  1  0.74  0.62  0.79  1.0
  H  H18  1  0.76  0.13  0.09  1.0
  H  H19  1  0.76  0.53  0.08  1.0
  C  C20  1  0.02  0.15  0.63  1.0
  C  C21  1  0.02  0.51  0.06  1.0
  C  C22  1  0.1  0.68  0.31  1.0
  C  C23  1  0.1  0.97  0.54  1.0
  C  C24  1  0.12  0.2  0.13  1.0
  C  C25  1  0.12  0.45  0.75  1.0
  C  C26  1  0.21  0.1  0.97  1.0
  C  C27  1  0.21  0.55  0.09  1.0
  C  C28  1  0.29  0.2  0.32  1.0
  C  C29  1  0.29  0.46  0.92  1.0
  C  C30  1  0.47  0.67  0.49  1.0
  C  C31  1  0.47  0.98  0.11  1.0
  C  C32  1  0.5  0.31  0.0  1.0
  C  C33  1  0.5  0.34  0.64  1.0
  C  C34  1  0.57  0.2  0.52  1.0
  C  C35  1  0.57  0.46  0.27  1.0
  C  C36  1  0.59  0.74  0.32  1.0
  C  C37  1  0.59  0.92  0.5  1.0
  C  C38  1  0.65  0.81  0.32  1.0
  C  C39  1  0.65  0.85  0.63  1.0
  C  C40  1  0.74  0.28  0.49  1.0
  C  C41  1  0.74  0.38  0.63  1.0
  C  C42  1  0.82  0.05  0.77  1.0
  C  C43  1  0.82  0.61  0.53  1.0
  I  I44  1  0.08  0.17  0.63  1.0
  I  I45  1  0.08  0.48  0.18  1.0
  N  N46  1  0.01  0.26  0.69  1.0
  N  N47  1  0.01  0.4  0.97  1.0
  N  N48  1  0.36  0.1  0.25  1.0
  N  N49  1  0.36  0.56  0.11  1.0
  O  O50  1  0.13  0.3  0.14  1.0
  O  O51  1  0.13  0.36  0.78  1.0
  O  O52  1  0.33  0.0  0.89  1.0

Cu Cu 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 C C C C C C C C C C I I N N N N O O O