data_Cu3H6C4(BrN2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.69
_cell_length_b   8.0
_cell_length_c   10.94
_cell_angle_alpha   92.13
_cell_angle_beta   104.19
_cell_angle_gamma   117.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3H6C4(BrN2)3
_chemical_formula_sum   'Cu6 H12 C8 Br6 N12'
_cell_volume   571.2
_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  0.64  0.75  0.66  1.0
  Cu  Cu1  1  0.71  0.53  0.79  1.0
  Cu  Cu2  1  0.32  0.14  0.06  1.0
  Cu  Cu3  1  0.03  0.13  0.39  1.0
  Cu  Cu4  1  0.75  0.25  0.31  1.0
  Cu  Cu5  1  0.6  0.03  0.13  1.0
  H  H6  1  0.56  0.89  0.21  1.0
  H  H7  1  0.78  0.38  0.23  1.0
  H  H8  1  0.44  0.94  0.6  1.0
  H  H9  1  0.91  0.33  0.84  1.0
  H  H10  1  0.6  0.48  0.79  1.0
  H  H11  1  0.74  0.79  0.65  1.0
  H  H12  1  0.51  0.51  0.37  1.0
  H  H13  1  0.83  0.77  0.07  1.0
  H  H14  1  0.07  0.35  0.91  1.0
  H  H15  1  0.27  0.93  0.53  1.0
  H  H16  1  0.65  0.19  0.17  1.0
  H  H17  1  0.7  0.09  0.27  1.0
  C  C18  1  0.32  0.88  0.31  1.0
  C  C19  1  0.03  0.4  0.13  1.0
  C  C20  1  0.27  0.18  0.29  1.0
  C  C21  1  0.07  0.1  0.16  1.0
  C  C22  1  0.04  0.78  0.43  1.0
  C  C23  1  0.3  0.5  0.02  1.0
  C  C24  1  0.8  0.68  0.64  1.0
  C  C25  1  0.54  0.6  0.8  1.0
  Br  Br26  1  0.55  0.0  0.17  1.0
  Br  Br27  1  0.8  0.28  0.27  1.0
  Br  Br28  1  0.72  0.82  0.84  1.0
  Br  Br29  1  0.63  0.46  0.61  1.0
  Br  Br30  1  0.05  0.85  0.57  1.0
  Br  Br31  1  0.3  0.43  0.87  1.0
  N  N32  1  0.14  0.83  0.79  1.0
  N  N33  1  0.2  0.45  0.65  1.0
  N  N34  1  0.62  0.39  0.85  1.0
  N  N35  1  0.73  0.89  0.59  1.0
  N  N36  1  0.33  0.84  0.7  1.0
  N  N37  1  0.01  0.43  0.75  1.0
  N  N38  1  0.58  0.78  0.02  1.0
  N  N39  1  0.77  0.5  0.42  1.0
  N  N40  1  0.54  0.77  0.56  1.0
  N  N41  1  0.8  0.5  0.89  1.0
  N  N42  1  0.1  0.04  0.79  1.0
  N  N43  1  0.24  0.24  0.65  1.0

data_Cu3H6C4(BrN2)3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.69
_cell_length_b   8.0
_cell_length_c   10.94
_cell_angle_alpha   92.13
_cell_angle_beta   104.19
_cell_angle_gamma   117.23
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Cu3H6C4(BrN2)3
_chemical_formula_sum   'Cu6 H12 C8 Br6 N12'
_cell_volume   571.2
_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  0.15  0.01  0.84  1.0
  Cu  Cu1  2  0.42  0.89  0.91  1.0
  Cu  Cu2  2  0.47  0.61  0.43  1.0
  H  H3  2  0.1  0.79  0.31  1.0
  H  H4  2  0.27  0.81  0.38  1.0
  H  H5  2  0.34  0.37  0.15  1.0
  H  H6  2  0.39  0.75  0.99  1.0
  H  H7  2  0.43  0.35  0.57  1.0
  H  H8  2  0.48  0.05  0.95  1.0
  C  C9  2  0.1  0.04  0.07  1.0
  C  C10  2  0.13  0.36  0.79  1.0
  C  C11  2  0.14  0.74  0.09  1.0
  C  C12  2  0.37  0.46  0.58  1.0
  Br  Br13  2  0.12  0.29  0.65  1.0
  Br  Br14  2  0.38  0.86  0.95  1.0
  Br  Br15  2  0.46  0.32  0.38  1.0
  N  N16  2  0.03  0.31  0.43  1.0
  N  N17  2  0.07  0.1  0.43  1.0
  N  N18  2  0.16  0.71  0.47  1.0
  N  N19  2  0.37  0.64  0.33  1.0
  N  N20  2  0.41  0.64  0.8  1.0
  N  N21  2  0.44  0.25  0.63  1.0

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