data_CuH8C12N2ClO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   9.92
_cell_length_c   16.76
_cell_angle_alpha   90.0
_cell_angle_beta   99.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH8C12N2ClO4
_chemical_formula_sum   'Cu2 H16 C24 N4 Cl2 O8'
_cell_volume   593.52
_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
  Cu  Cu0  1  0.04  0.69  0.95  1.0
  Cu  Cu1  1  0.49  0.24  0.7  1.0
  H  H2  1  0.78  0.1  0.31  1.0
  H  H3  1  0.23  0.82  0.05  1.0
  H  H4  1  0.22  0.13  0.04  1.0
  H  H5  1  0.78  0.79  0.3  1.0
  H  H6  1  0.08  0.45  0.03  1.0
  H  H7  1  0.52  0.47  0.77  1.0
  H  H8  1  0.76  0.2  0.69  1.0
  H  H9  1  0.21  0.72  0.44  1.0
  H  H10  1  0.5  0.19  0.38  1.0
  H  H11  1  0.94  0.73  0.12  1.0
  H  H12  1  0.45  0.54  0.53  1.0
  H  H13  1  0.01  0.38  0.79  1.0
  H  H14  1  0.15  0.42  0.48  1.0
  H  H15  1  0.7  0.5  0.73  1.0
  H  H16  1  0.77  0.34  0.0  1.0
  H  H17  1  0.21  0.58  0.75  1.0
  C  C18  1  0.41  0.66  0.01  1.0
  C  C19  1  0.85  0.26  0.76  1.0
  C  C20  1  0.37  0.95  0.48  1.0
  C  C21  1  0.81  0.97  0.23  1.0
  C  C22  1  0.78  0.14  0.16  1.0
  C  C23  1  0.23  0.78  0.9  1.0
  C  C24  1  0.21  0.04  0.42  1.0
  C  C25  1  0.65  0.88  0.16  1.0
  C  C26  1  0.26  0.78  0.03  1.0
  C  C27  1  0.7  0.14  0.77  1.0
  C  C28  1  0.72  0.57  0.33  1.0
  C  C29  1  0.16  0.35  0.07  1.0
  C  C30  1  0.3  0.6  0.06  1.0
  C  C31  1  0.85  0.32  0.31  1.0
  C  C32  1  0.69  0.41  0.46  1.0
  C  C33  1  0.24  0.51  0.72  1.0
  C  C34  1  0.5  0.21  0.16  1.0
  C  C35  1  0.05  0.71  0.41  1.0
  C  C36  1  0.92  0.26  0.43  1.0
  C  C37  1  0.37  0.67  0.17  1.0
  C  C38  1  0.9  0.17  0.31  1.0
  C  C39  1  0.35  0.75  0.05  1.0
  C  C40  1  0.88  0.89  0.58  1.0
  C  C41  1  0.44  0.03  0.84  1.0
  N  N42  1  0.87  0.61  0.32  1.0
  N  N43  1  0.31  0.31  0.07  1.0
  N  N44  1  0.54  0.4  0.01  1.0
  N  N45  1  0.98  0.52  0.75  1.0
  Cl  Cl46  1  0.26  0.87  0.12  1.0
  Cl  Cl47  1  0.7  0.05  0.86  1.0
  O  O48  1  0.36  0.08  0.42  1.0
  O  O49  1  0.8  0.84  0.16  1.0
  O  O50  1  0.12  0.35  0.73  1.0
  O  O51  1  0.57  0.57  0.47  1.0
  O  O52  1  0.6  0.81  0.11  1.0
  O  O53  1  0.16  0.11  0.36  1.0
  O  O54  1  0.93  0.02  0.43  1.0
  O  O55  1  0.49  0.9  0.69  1.0

data_CuH8C12N2ClO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   9.92
_cell_length_c   16.53
_cell_angle_alpha   90.0
_cell_angle_beta   92.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH8C12N2ClO4
_chemical_formula_sum   'Cu2 H16 C24 N4 Cl2 O8'
_cell_volume   593.52
_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
  Cu  Cu0  1  0.09  0.31  0.05  1.0
  Cu  Cu1  1  0.79  0.76  0.3  1.0
  H  H2  1  0.05  0.55  0.97  1.0
  H  H3  1  0.07  0.8  0.31  1.0
  H  H4  1  0.12  0.81  0.62  1.0
  H  H5  1  0.17  0.18  0.95  1.0
  H  H6  1  0.17  0.87  0.96  1.0
  H  H7  1  0.22  0.62  0.21  1.0
  H  H8  1  0.47  0.42  0.25  1.0
  H  H9  1  0.47  0.9  0.69  1.0
  H  H10  1  0.47  0.21  0.7  1.0
  H  H11  1  0.67  0.58  0.52  1.0
  H  H12  1  0.75  0.53  0.23  1.0
  H  H13  1  0.77  0.66  1.0  1.0
  H  H14  1  0.77  0.28  0.56  1.0
  H  H15  1  0.82  0.27  0.88  1.0
  H  H16  1  0.92  0.46  0.47  1.0
  H  H17  1  0.97  0.5  0.27  1.0
  C  C18  1  0.09  0.65  0.93  1.0
  C  C19  1  0.09  0.74  0.24  1.0
  C  C20  1  0.19  0.33  0.83  1.0
  C  C21  1  0.23  0.59  0.54  1.0
  C  C22  1  0.23  0.22  0.97  1.0
  C  C23  1  0.24  0.4  0.94  1.0
  C  C24  1  0.29  0.25  0.95  1.0
  C  C25  1  0.3  0.11  0.42  1.0
  C  C26  1  0.33  0.22  0.1  1.0
  C  C27  1  0.34  0.79  0.84  1.0
  C  C28  1  0.39  0.43  0.67  1.0
  C  C29  1  0.39  0.34  0.99  1.0
  C  C30  1  0.49  0.12  0.84  1.0
  C  C31  1  0.49  0.74  0.57  1.0
  C  C32  1  0.52  0.49  0.28  1.0
  C  C33  1  0.54  0.68  0.69  1.0
  C  C34  1  0.58  0.03  0.77  1.0
  C  C35  1  0.59  0.83  0.69  1.0
  C  C36  1  0.6  0.97  0.16  1.0
  C  C37  1  0.63  0.86  0.84  1.0
  C  C38  1  0.64  0.29  0.59  1.0
  C  C39  1  0.79  0.96  0.58  1.0
  C  C40  1  0.88  0.05  0.52  1.0
  C  C41  1  0.93  0.86  0.23  1.0
  N  N42  1  0.23  0.48  0.25  1.0
  N  N43  1  0.25  0.69  0.93  1.0
  N  N44  1  0.53  0.6  0.99  1.0
  N  N45  1  0.55  0.39  0.68  1.0
  Cl  Cl46  1  0.13  0.13  0.88  1.0
  Cl  Cl47  1  0.84  0.95  0.14  1.0
  O  O48  1  0.09  0.43  0.53  1.0
  O  O49  1  0.39  0.65  0.27  1.0
  O  O50  1  0.5  0.19  0.89  1.0
  O  O51  1  0.5  0.98  0.57  1.0
  O  O52  1  0.64  0.16  0.84  1.0
  O  O53  1  0.8  0.89  0.64  1.0
  O  O54  1  0.8  0.1  0.31  1.0
  O  O55  1  0.94  0.92  0.58  1.0

Cu Cu 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 N N N N Cl Cl O O O O O O O O