data_CuH6C6S2(BrN)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.44
_cell_length_b   3.93
_cell_length_c   17.5
_cell_angle_alpha   90.0
_cell_angle_beta   93.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH6C6S2(BrN)2
_chemical_formula_sum   'Cu2 H12 C12 S4 Br4 N4'
_cell_volume   510.68
_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  0.5  0.97  0.73  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  H  H2  1  0.45  0.18  0.1  1.0
  H  H3  1  0.48  0.14  0.63  1.0
  H  H4  1  0.97  0.75  0.37  1.0
  H  H5  1  0.95  0.79  0.83  1.0
  H  H6  1  0.33  0.62  0.94  1.0
  H  H7  1  0.6  0.65  0.79  1.0
  H  H8  1  0.1  0.31  0.53  1.0
  H  H9  1  0.83  0.28  0.67  1.0
  H  H10  1  0.76  0.74  0.75  1.0
  H  H11  1  0.17  0.77  0.98  1.0
  H  H12  1  0.66  0.19  0.71  1.0
  H  H13  1  0.26  0.16  0.49  1.0
  C  C14  1  0.97  0.58  0.21  1.0
  C  C15  1  0.96  0.54  0.52  1.0
  C  C16  1  0.45  0.36  0.25  1.0
  C  C17  1  0.47  0.39  0.95  1.0
  C  C18  1  0.35  0.34  0.99  1.0
  C  C19  1  0.58  0.38  0.74  1.0
  C  C20  1  0.07  0.59  0.47  1.0
  C  C21  1  0.85  0.55  0.73  1.0
  C  C22  1  0.34  0.39  0.91  1.0
  C  C23  1  0.59  0.42  0.82  1.0
  C  C24  1  0.09  0.54  0.55  1.0
  C  C25  1  0.84  0.51  0.64  1.0
  S  S26  1  0.79  0.74  0.72  1.0
  S  S27  1  0.15  0.71  0.01  1.0
  S  S28  1  0.64  0.19  0.74  1.0
  S  S29  1  0.28  0.22  0.46  1.0
  Br  Br30  1  0.36  0.43  0.53  1.0
  Br  Br31  1  0.57  0.39  0.2  1.0
  Br  Br32  1  0.06  0.5  0.94  1.0
  Br  Br33  1  0.86  0.54  0.26  1.0
  N  N34  1  0.71  0.96  0.17  1.0
  N  N35  1  0.22  0.92  0.57  1.0
  N  N36  1  0.72  0.98  0.3  1.0
  N  N37  1  0.2  0.01  0.9  1.0

data_CuH6C6S2(BrN)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   7.44
_cell_length_c   17.5
_cell_angle_alpha   93.3
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH6C6S2(BrN)2
_chemical_formula_sum   'Cu2 H12 C12 S4 Br4 N4'
_cell_volume   510.68
_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  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.03  0.5  0.27  1.0
  H  H2  1  0.21  0.05  0.17  1.0
  H  H3  1  0.23  0.83  0.02  1.0
  H  H4  1  0.25  0.03  0.63  1.0
  H  H5  1  0.26  0.24  0.25  1.0
  H  H6  1  0.35  0.4  0.21  1.0
  H  H7  1  0.38  0.67  0.06  1.0
  H  H8  1  0.69  0.9  0.47  1.0
  H  H9  1  0.72  0.17  0.33  1.0
  H  H10  1  0.81  0.34  0.29  1.0
  H  H11  1  0.82  0.55  0.9  1.0
  H  H12  1  0.84  0.74  0.51  1.0
  H  H13  1  0.86  0.52  0.37  1.0
  C  C14  1  0.41  0.93  0.53  1.0
  C  C15  1  0.42  0.03  0.79  1.0
  C  C16  1  0.45  0.15  0.27  1.0
  C  C17  1  0.46  0.04  0.48  1.0
  C  C18  1  0.46  0.91  0.45  1.0
  C  C19  1  0.49  0.16  0.36  1.0
  C  C20  1  0.58  0.41  0.18  1.0
  C  C21  1  0.61  0.66  0.09  1.0
  C  C22  1  0.61  0.53  0.05  1.0
  C  C23  1  0.62  0.42  0.26  1.0
  C  C24  1  0.64  0.55  0.75  1.0
  C  C25  1  0.66  0.65  0.01  1.0
  S  S26  1  0.26  0.21  0.28  1.0
  S  S27  1  0.29  0.85  0.99  1.0
  S  S28  1  0.78  0.72  0.54  1.0
  S  S29  1  0.81  0.36  0.26  1.0
  Br  Br30  1  0.46  0.14  0.74  1.0
  Br  Br31  1  0.5  0.94  0.06  1.0
  Br  Br32  1  0.57  0.64  0.47  1.0
  Br  Br33  1  0.61  0.43  0.8  1.0
  N  N34  1  0.02  0.28  0.7  1.0
  N  N35  1  0.04  0.29  0.83  1.0
  N  N36  1  0.08  0.78  0.43  1.0
  N  N37  1  0.99  0.8  0.1  1.0

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