data_CuH9C7NCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.97
_cell_length_b   4.12
_cell_length_c   9.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH9C7NCl
_chemical_formula_sum   'Cu2 H18 C14 N2 Cl2'
_cell_volume   384.26
_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  0.99  0.86  0.31  1.0
  Cu  Cu1  1  0.0  0.27  0.64  1.0
  H  H2  1  0.44  0.9  0.83  1.0
  H  H3  1  0.53  0.9  0.83  1.0
  H  H4  1  0.42  0.22  0.16  1.0
  H  H5  1  0.55  0.22  0.16  1.0
  H  H6  1  0.6  0.67  0.96  1.0
  H  H7  1  0.37  0.67  0.96  1.0
  H  H8  1  0.59  0.45  0.29  1.0
  H  H9  1  0.38  0.45  0.29  1.0
  H  H10  1  0.67  0.47  0.45  1.0
  H  H11  1  0.3  0.47  0.45  1.0
  H  H12  1  0.66  0.65  0.77  1.0
  H  H13  1  0.32  0.65  0.77  1.0
  H  H14  1  0.82  0.41  0.65  1.0
  H  H15  1  0.15  0.41  0.65  1.0
  H  H16  1  0.81  0.71  0.32  1.0
  H  H17  1  0.16  0.71  0.32  1.0
  H  H18  1  0.99  0.74  0.54  1.0
  H  H19  1  0.0  0.39  0.21  1.0
  C  C20  1  0.81  0.5  0.21  1.0
  C  C21  1  0.16  0.5  0.21  1.0
  C  C22  1  0.79  0.62  0.53  1.0
  C  C23  1  0.18  0.62  0.53  1.0
  C  C24  1  0.56  0.93  0.9  1.0
  C  C25  1  0.41  0.93  0.9  1.0
  C  C26  1  0.54  0.19  0.23  1.0
  C  C27  1  0.43  0.19  0.23  1.0
  C  C28  1  0.79  0.72  0.05  1.0
  C  C29  1  0.18  0.72  0.05  1.0
  C  C30  1  0.77  0.41  0.38  1.0
  C  C31  1  0.2  0.41  0.38  1.0
  C  C32  1  0.99  0.33  0.45  1.0
  C  C33  1  0.0  0.79  0.12  1.0
  N  N34  1  0.99  0.89  0.76  1.0
  N  N35  1  0.0  0.23  0.09  1.0
  Cl  Cl36  1  0.99  0.34  0.46  1.0
  Cl  Cl37  1  0.0  0.78  0.13  1.0

data_CuH9C7NCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   9.34
_cell_length_c   9.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH9C7NCl
_chemical_formula_sum   'Cu2 H18 C14 N2 Cl2'
_cell_volume   384.26
_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  0.27  0.64  0.0  1.0
  Cu  Cu1  1  0.86  0.31  0.99  1.0
  H  H2  1  0.22  0.16  0.42  1.0
  H  H3  1  0.22  0.16  0.55  1.0
  H  H4  1  0.39  0.21  0.0  1.0
  H  H5  1  0.41  0.65  0.15  1.0
  H  H6  1  0.41  0.65  0.82  1.0
  H  H7  1  0.45  0.29  0.38  1.0
  H  H8  1  0.45  0.29  0.59  1.0
  H  H9  1  0.47  0.45  0.3  1.0
  H  H10  1  0.47  0.45  0.67  1.0
  H  H11  1  0.65  0.77  0.32  1.0
  H  H12  1  0.65  0.77  0.66  1.0
  H  H13  1  0.67  0.96  0.37  1.0
  H  H14  1  0.67  0.96  0.6  1.0
  H  H15  1  0.71  0.32  0.16  1.0
  H  H16  1  0.71  0.32  0.81  1.0
  H  H17  1  0.74  0.54  0.99  1.0
  H  H18  1  0.9  0.83  0.44  1.0
  H  H19  1  0.9  0.83  0.53  1.0
  C  C20  1  0.19  0.23  0.43  1.0
  C  C21  1  0.19  0.23  0.54  1.0
  C  C22  1  0.33  0.45  0.99  1.0
  C  C23  1  0.41  0.38  0.2  1.0
  C  C24  1  0.41  0.38  0.77  1.0
  C  C25  1  0.5  0.21  0.16  1.0
  C  C26  1  0.5  0.21  0.81  1.0
  C  C27  1  0.62  0.53  0.18  1.0
  C  C28  1  0.62  0.53  0.79  1.0
  C  C29  1  0.72  0.05  0.18  1.0
  C  C30  1  0.72  0.05  0.79  1.0
  C  C31  1  0.79  0.12  0.0  1.0
  C  C32  1  0.93  0.9  0.41  1.0
  C  C33  1  0.93  0.9  0.56  1.0
  N  N34  1  0.23  0.09  0.0  1.0
  N  N35  1  0.89  0.76  0.99  1.0
  Cl  Cl36  1  0.34  0.46  0.99  1.0
  Cl  Cl37  1  0.78  0.13  0.0  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 N N Cl Cl
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 N N Cl Cl 0 16 o o o 0 37 + o o 0 33 + o o 0 17 + o o 0 18 o o o 1 34 - - o 1 36 - o o 1 32 - o o 1 14 - o o 1 15 o o o 1 18 - o o 2 25 o o o 2 13 o o o 3 24 o o o 3 12 o o o 4 27 o o o 4 9 o o o 5 26 o o o 5 8 o o o 6 24 o o o 6 12 o o o 6 28 o o + 7 25 o o o 7 13 o o o 7 29 o o + 8 26 o o o 8 10 o o o 9 11 o o o 9 27 o o o 10 30 o o o 10 22 o o o 11 31 o o o 11 23 o o o 12 24 o o o 13 25 o o o 14 22 o o o 15 23 o o o 16 30 o o o 16 20 o o o 17 21 o o o 17 31 o o o 18 22 o o o 18 23 + o o 18 36 o o o 18 32 o o o 18 34 o o o 19 35 o o o 19 21 o o o 20 28 o o o 21 31 o o o 21 29 o o o 29 37 o o o 29 33 o o o 32 36 o o o 33 37 o o o 