data_CuH8C6(N3O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.22
_cell_length_c   6.36
_cell_angle_alpha   69.28
_cell_angle_beta   68.51
_cell_angle_gamma   64.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH8C6(N3O)2
_chemical_formula_sum   'Cu1 H8 C6 N6 O2'
_cell_volume   197.07
_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  Cu6  1  0.0  0.0  0.0  1.0
  H  H7  1  0.08  0.84  0.64  1.0
  H  H8  1  0.01  0.16  0.12  1.0
  H  H9  1  0.08  0.63  0.06  1.0
  H  H10  1  0.02  0.37  0.69  1.0
  H  H11  1  0.23  0.84  0.98  1.0
  H  H12  1  0.87  0.16  0.77  1.0
  H  H13  1  0.67  0.84  0.57  1.0
  H  H14  1  0.43  0.16  0.19  1.0
  C  C0  1  0.99  0.75  0.42  1.0
  C  C1  1  0.11  0.25  0.34  1.0
  C  C2  1  0.03  0.86  0.37  1.0
  C  C3  1  0.07  0.14  0.39  1.0
  C  C4  1  0.66  0.5  0.15  1.0
  C  C5  1  0.44  0.5  0.6  1.0
  N  N15  1  0.37  0.55  0.44  1.0
  N  N16  1  0.73  0.45  0.32  1.0
  N  N17  1  0.58  0.21  0.41  1.0
  N  N18  1  0.51  0.79  0.35  1.0
  N  N19  1  0.79  0.57  0.86  1.0
  N  N20  1  0.3  0.43  0.9  1.0
  O  O21  1  0.75  0.71  0.91  1.0
  O  O22  1  0.34  0.29  0.85  1.0

data_CuH8C6(N3O)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.09
_cell_length_b   6.22
_cell_length_c   6.36
_cell_angle_alpha   69.28
_cell_angle_beta   68.51
_cell_angle_gamma   64.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH8C6(N3O)2
_chemical_formula_sum   'Cu1 H8 C6 N6 O2'
_cell_volume   197.07
_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  0.0  0.0  0.0  1.0
  H  H1  1  0.01  0.16  0.12  1.0
  H  H2  1  0.02  0.37  0.69  1.0
  H  H3  1  0.08  0.63  0.06  1.0
  H  H4  1  0.08  0.84  0.64  1.0
  H  H5  1  0.23  0.84  0.98  1.0
  H  H6  1  0.43  0.16  0.19  1.0
  H  H7  1  0.67  0.84  0.57  1.0
  H  H8  1  0.87  0.16  0.77  1.0
  C  C9  1  0.03  0.86  0.37  1.0
  C  C10  1  0.07  0.14  0.39  1.0
  C  C11  1  0.11  0.25  0.34  1.0
  C  C12  1  0.44  0.5  0.6  1.0
  C  C13  1  0.66  0.5  0.15  1.0
  C  C14  1  0.99  0.75  0.42  1.0
  N  N15  1  0.3  0.43  0.9  1.0
  N  N16  1  0.37  0.55  0.44  1.0
  N  N17  1  0.51  0.79  0.35  1.0
  N  N18  1  0.58  0.21  0.41  1.0
  N  N19  1  0.73  0.45  0.32  1.0
  N  N20  1  0.79  0.57  0.86  1.0
  O  O21  1  0.34  0.29  0.85  1.0
  O  O22  1  0.75  0.71  0.91  1.0

Cu H H H H H H H H C C C C C C N N N N N N O O
Cu H H H H H H H H C C C C C C N N N N N N O O 0 5 o - - 0 2 o o o 0 3 o - o 0 6 - o - 1 9 - o o 1 21 - o o 1 11 o o o 1 6 - + o 1 15 o o o 1 14 o o o 1 12 o + o 3 20 o o - 3 5 o o - 4 6 - o o 4 19 - o o 7 18 o o o 7 9 o o o 7 21 o o o 7 19 o o o 7 11 + o o 7 17 o + o 8 12 o o o 8 18 o - o 8 22 o o - 8 20 o o - 8 10 o o o 8 17 o o o 9 11 + o o 10 12 o o o 13 16 o o o 13 17 o o o 13 18 o o o 14 15 o o o 14 17 o o o 14 18 o o o 15 17 o o o 15 18 o o o 16 17 o o o 16 18 o o o 19 21 o o o 20 22 o o o 