data_CuH8C10(NCl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.94
_cell_length_b   9.94
_cell_length_c   7.15
_cell_angle_alpha   102.64
_cell_angle_beta   102.64
_cell_angle_gamma   126.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH8C10(NCl)2
_chemical_formula_sum   'Cu2 H16 C20 N4 Cl4'
_cell_volume   498.89
_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  0.17  0.83  0.19  1.0
  Cu  Cu1  1  0.9  0.17  0.07  1.0
  H  H2  1  0.81  0.82  0.34  1.0
  H  H3  1  0.54  0.18  0.21  1.0
  H  H4  1  0.39  0.35  0.72  1.0
  H  H5  1  0.12  0.65  0.59  1.0
  H  H6  1  0.09  0.99  0.03  1.0
  H  H7  1  0.82  0.01  0.9  1.0
  H  H8  1  0.12  0.53  0.01  1.0
  H  H9  1  0.85  0.47  0.88  1.0
  H  H10  1  0.94  0.45  0.11  1.0
  H  H11  1  0.67  0.55  0.98  1.0
  H  H12  1  0.58  0.01  0.95  1.0
  H  H13  1  0.31  0.99  0.82  1.0
  H  H14  1  0.81  0.99  0.33  1.0
  H  H15  1  0.54  0.01  0.2  1.0
  H  H16  1  0.41  0.79  0.06  1.0
  H  H17  1  0.14  0.21  0.93  1.0
  C  C18  1  0.3  0.51  0.49  1.0
  C  C19  1  0.03  0.49  0.36  1.0
  C  C20  1  0.45  0.26  0.69  1.0
  C  C21  1  0.18  0.74  0.56  1.0
  C  C22  1  0.66  0.59  0.88  1.0
  C  C23  1  0.39  0.41  0.75  1.0
  C  C24  1  0.18  0.06  0.87  1.0
  C  C25  1  0.91  0.94  0.74  1.0
  C  C26  1  0.47  0.51  0.67  1.0
  C  C27  1  0.2  0.49  0.54  1.0
  C  C28  1  0.37  0.77  0.65  1.0
  C  C29  1  0.1  0.23  0.52  1.0
  C  C30  1  0.95  0.05  0.87  1.0
  C  C31  1  0.68  0.95  0.74  1.0
  C  C32  1  0.25  0.55  0.77  1.0
  C  C33  1  0.97  0.45  0.64  1.0
  C  C34  1  0.98  0.06  0.45  1.0
  C  C35  1  0.71  0.94  0.33  1.0
  C  C36  1  0.43  0.1  0.29  1.0
  C  C37  1  0.16  0.9  0.16  1.0
  N  N38  1  0.8  0.03  0.47  1.0
  N  N39  1  0.53  0.97  0.34  1.0
  N  N40  1  0.62  0.43  0.4  1.0
  N  N41  1  0.35  0.57  0.27  1.0
  Cl  Cl42  1  0.5  0.34  0.66  1.0
  Cl  Cl43  1  0.22  0.66  0.53  1.0
  Cl  Cl44  1  0.71  0.57  0.23  1.0
  Cl  Cl45  1  0.43  0.43  0.1  1.0

data_CuH8C10(NCl)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.15
_cell_length_b   8.35
_cell_length_c   9.94
_cell_angle_alpha   107.44
_cell_angle_beta   102.64
_cell_angle_gamma   109.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH8C10(NCl)2
_chemical_formula_sum   'Cu2 H16 C20 N4 Cl4'
_cell_volume   498.89
_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  0.36  0.17  0.34  1.0
  Cu  Cu1  1  0.9  0.83  0.74  1.0
  H  H2  1  0.03  0.82  0.36  1.0
  H  H3  1  0.04  0.01  0.1  1.0
  H  H4  1  0.19  0.99  0.53  1.0
  H  H5  1  0.27  0.21  0.62  1.0
  H  H6  1  0.34  0.01  0.82  1.0
  H  H7  1  0.37  0.65  0.04  1.0
  H  H8  1  0.41  0.53  0.38  1.0
  H  H9  1  0.42  0.45  0.11  1.0
  H  H10  1  0.48  0.47  0.59  1.0
  H  H11  1  0.51  0.18  0.99  1.0
  H  H12  1  0.66  0.55  0.49  1.0
  H  H13  1  0.72  0.79  0.93  1.0
  H  H14  1  0.83  0.01  0.32  1.0
  H  H15  1  0.9  0.99  0.81  1.0
  H  H16  1  0.94  0.35  0.47  1.0
  H  H17  1  0.95  0.99  0.58  1.0
  C  C18  1  0.05  0.51  0.71  1.0
  C  C19  1  0.16  0.49  0.97  1.0
  C  C20  1  0.19  0.55  0.52  1.0
  C  C21  1  0.19  0.9  0.33  1.0
  C  C22  1  0.23  0.45  0.7  1.0
  C  C23  1  0.27  0.1  0.26  1.0
  C  C24  1  0.29  0.41  0.07  1.0
  C  C25  1  0.3  0.77  0.87  1.0
  C  C26  1  0.34  0.59  0.97  1.0
  C  C27  1  0.39  0.06  0.77  1.0
  C  C28  1  0.39  0.94  0.92  1.0
  C  C29  1  0.43  0.74  0.19  1.0
  C  C30  1  0.79  0.05  0.73  1.0
  C  C31  1  0.8  0.06  0.97  1.0
  C  C32  1  0.81  0.94  0.12  1.0
  C  C33  1  0.81  0.95  0.9  1.0
  C  C34  1  0.83  0.26  0.44  1.0
  C  C35  1  0.87  0.51  0.53  1.0
  C  C36  1  0.88  0.23  0.59  1.0
  C  C37  1  0.98  0.49  0.79  1.0
  N  N38  1  0.37  0.03  0.57  1.0
  N  N39  1  0.43  0.97  0.77  1.0
  N  N40  1  0.7  0.43  0.77  1.0
  N  N41  1  0.97  0.57  0.19  1.0
  Cl  Cl42  1  0.33  0.66  0.16  1.0
  Cl  Cl43  1  0.67  0.43  0.14  1.0
  Cl  Cl44  1  0.67  0.57  0.0  1.0
  Cl  Cl45  1  0.87  0.34  0.56  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 N N N N Cl Cl Cl Cl