data_CuH4C6(N3O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   6.86
_cell_length_c   10.42
_cell_angle_alpha   90.0
_cell_angle_beta   91.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH4C6(N3O)2
_chemical_formula_sum   'Cu2 H8 C12 N12 O4'
_cell_volume   424.64
_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  0.34  0.14  0.63  1.0
  Cu  Cu1  1  0.29  0.71  0.79  1.0
  H  H2  1  0.77  0.95  0.17  1.0
  H  H3  1  0.86  0.38  0.25  1.0
  H  H4  1  0.86  0.9  0.25  1.0
  H  H5  1  0.77  0.47  0.17  1.0
  H  H6  1  0.89  0.97  0.18  1.0
  H  H7  1  0.74  0.4  0.24  1.0
  H  H8  1  0.74  0.89  0.24  1.0
  H  H9  1  0.89  0.46  0.18  1.0
  C  C10  1  0.08  0.14  0.54  1.0
  C  C11  1  0.54  0.71  0.88  1.0
  C  C12  1  0.38  0.14  0.08  1.0
  C  C13  1  0.25  0.71  0.34  1.0
  C  C14  1  0.13  0.41  0.85  1.0
  C  C15  1  0.5  0.84  0.57  1.0
  C  C16  1  0.5  0.45  0.57  1.0
  C  C17  1  0.13  0.02  0.85  1.0
  C  C18  1  0.53  0.41  0.5  1.0
  C  C19  1  0.1  0.84  0.92  1.0
  C  C20  1  0.1  0.45  0.92  1.0
  C  C21  1  0.53  0.02  0.5  1.0
  N  N22  1  0.48  0.14  0.09  1.0
  N  N23  1  0.15  0.71  0.33  1.0
  N  N24  1  0.88  0.14  0.37  1.0
  N  N25  1  0.74  0.71  0.05  1.0
  N  N26  1  0.55  0.14  0.24  1.0
  N  N27  1  0.08  0.71  0.18  1.0
  N  N28  1  0.68  0.14  0.57  1.0
  N  N29  1  0.95  0.71  0.85  1.0
  N  N30  1  0.33  0.1  0.68  1.0
  N  N31  1  0.29  0.53  0.74  1.0
  N  N32  1  0.29  0.76  0.74  1.0
  N  N33  1  0.33  0.33  0.68  1.0
  O  O34  1  0.84  0.14  0.9  1.0
  O  O35  1  0.78  0.71  0.52  1.0
  O  O36  1  0.11  0.14  0.34  1.0
  O  O37  1  0.52  0.71  0.08  1.0

data_CuH4C6(N3O)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.94
_cell_length_b   6.86
_cell_length_c   10.42
_cell_angle_alpha   90.0
_cell_angle_beta   91.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuH4C6(N3O)2
_chemical_formula_sum   'Cu2 H8 C12 N12 O4'
_cell_volume   424.64
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.02  0.71  0.42  1.0
  H  H1  2  0.43  0.46  0.03  1.0
  H  H2  2  0.43  0.97  0.03  1.0
  H  H3  2  0.46  0.53  0.96  1.0
  H  H4  2  0.46  0.05  0.96  1.0
  C  C5  2  0.06  0.71  0.87  1.0
  C  C6  2  0.18  0.02  0.36  1.0
  C  C7  2  0.18  0.41  0.36  1.0
  C  C8  2  0.22  0.59  0.29  1.0
  C  C9  2  0.22  0.98  0.29  1.0
  C  C10  2  0.23  0.29  0.67  1.0
  N  N11  2  0.02  0.67  0.47  1.0
  N  N12  2  0.02  0.9  0.47  1.0
  N  N13  2  0.16  0.71  0.88  1.0
  N  N14  2  0.23  0.71  0.03  1.0
  N  N15  2  0.36  0.71  0.36  1.0
  N  N16  2  0.43  0.29  0.84  1.0
  O  O17  2  0.21  0.29  0.87  1.0
  O  O18  2  0.47  0.29  0.31  1.0

Cu Cu H H H H H H H H C C C C C C C C C C C C N N N N N N N N N N N N O O O O