data_CuH10C10Br2(N3O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   6.78
_cell_length_c   13.42
_cell_angle_alpha   77.0
_cell_angle_beta   87.93
_cell_angle_gamma   85.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH10C10Br2(N3O)2
_chemical_formula_sum   'Cu1 H10 C10 Br2 N6 O2'
_cell_volume   336.89
_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  0.8  0.97  0.66  1.0
  H  H2  1  0.09  0.78  0.42  1.0
  H  H3  1  0.66  0.23  0.68  1.0
  H  H4  1  0.22  0.51  0.4  1.0
  H  H5  1  0.68  0.08  0.32  1.0
  H  H6  1  0.2  0.66  0.76  1.0
  H  H7  1  0.24  0.24  0.19  1.0
  H  H8  1  0.64  0.5  0.89  1.0
  H  H9  1  0.24  0.82  0.77  1.0
  H  H10  1  0.64  0.92  0.3  1.0
  C  C11  1  0.04  0.71  0.88  1.0
  C  C12  1  0.84  0.03  0.19  1.0
  C  C13  1  0.11  0.2  0.18  1.0
  C  C14  1  0.77  0.54  0.9  1.0
  C  C15  1  0.02  0.24  0.46  1.0
  C  C16  1  0.86  0.51  0.61  1.0
  C  C17  1  0.02  0.7  0.15  1.0
  C  C18  1  0.86  0.04  0.93  1.0
  C  C19  1  0.77  0.07  0.22  1.0
  C  C20  1  0.11  0.67  0.86  1.0
  Br  Br21  1  0.33  0.77  0.76  1.0
  Br  Br22  1  0.55  0.97  0.32  1.0
  N  N23  1  0.6  0.96  0.87  1.0
  N  N24  1  0.29  0.78  0.21  1.0
  N  N25  1  0.66  0.98  0.49  1.0
  N  N26  1  0.22  0.77  0.59  1.0
  N  N27  1  0.76  0.65  0.48  1.0
  N  N28  1  0.12  0.09  0.59  1.0
  O  O29  1  0.76  0.37  0.83  1.0
  O  O30  1  0.12  0.38  0.25  1.0

data_CuH10C10Br2(N3O)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   6.78
_cell_length_c   13.42
_cell_angle_alpha   77.0
_cell_angle_beta   87.93
_cell_angle_gamma   85.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH10C10Br2(N3O)2
_chemical_formula_sum   'Cu1 H10 C10 Br2 N6 O2'
_cell_volume   336.89
_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  0.09  0.78  0.42  1.0
  H  H2  1  0.2  0.66  0.76  1.0
  H  H3  1  0.22  0.51  0.4  1.0
  H  H4  1  0.24  0.82  0.77  1.0
  H  H5  1  0.24  0.24  0.19  1.0
  H  H6  1  0.64  0.5  0.89  1.0
  H  H7  1  0.64  0.92  0.3  1.0
  H  H8  1  0.66  0.23  0.68  1.0
  H  H9  1  0.68  0.08  0.32  1.0
  H  H10  1  0.8  0.97  0.66  1.0
  C  C11  1  0.02  0.7  0.15  1.0
  C  C12  1  0.02  0.24  0.46  1.0
  C  C13  1  0.04  0.71  0.88  1.0
  C  C14  1  0.11  0.67  0.86  1.0
  C  C15  1  0.11  0.2  0.18  1.0
  C  C16  1  0.77  0.54  0.9  1.0
  C  C17  1  0.77  0.07  0.22  1.0
  C  C18  1  0.84  0.03  0.19  1.0
  C  C19  1  0.86  0.51  0.61  1.0
  C  C20  1  0.86  0.04  0.93  1.0
  Br  Br21  1  0.33  0.77  0.76  1.0
  Br  Br22  1  0.55  0.97  0.32  1.0
  N  N23  1  0.12  0.09  0.59  1.0
  N  N24  1  0.22  0.77  0.59  1.0
  N  N25  1  0.29  0.78  0.21  1.0
  N  N26  1  0.6  0.96  0.87  1.0
  N  N27  1  0.66  0.98  0.49  1.0
  N  N28  1  0.76  0.65  0.48  1.0
  O  O29  1  0.12  0.38  0.25  1.0
  O  O30  1  0.76  0.37  0.83  1.0

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