data_Cu2H6C7(SN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   7.75
_cell_length_c   12.24
_cell_angle_alpha   74.64
_cell_angle_beta   80.9
_cell_angle_gamma   71.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2H6C7(SN2)2
_chemical_formula_sum   'Cu4 H12 C14 S4 N8'
_cell_volume   490.62
_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  0.68  0.63  0.09  1.0
  Cu  Cu1  1  0.33  0.51  0.67  1.0
  Cu  Cu2  1  0.76  1.0  0.21  1.0
  Cu  Cu3  1  0.26  0.14  0.55  1.0
  H  H4  1  0.34  0.73  0.47  1.0
  H  H5  1  0.67  0.42  0.29  1.0
  H  H6  1  0.33  0.51  0.45  1.0
  H  H7  1  0.68  0.63  0.31  1.0
  H  H8  1  0.48  0.6  0.45  1.0
  H  H9  1  0.53  0.55  0.31  1.0
  H  H10  1  0.43  0.37  0.25  1.0
  H  H11  1  0.59  0.77  0.51  1.0
  H  H12  1  0.84  0.32  0.99  1.0
  H  H13  1  0.17  0.82  0.77  1.0
  H  H14  1  0.68  0.62  0.18  1.0
  H  H15  1  0.33  0.52  0.57  1.0
  C  C16  1  0.89  0.27  0.17  1.0
  C  C17  1  0.12  0.87  0.59  1.0
  C  C18  1  0.88  0.38  0.2  1.0
  C  C19  1  0.13  0.76  0.56  1.0
  C  C20  1  0.48  0.57  0.71  1.0
  C  C21  1  0.53  0.58  0.04  1.0
  C  C22  1  0.45  0.62  0.84  1.0
  C  C23  1  0.56  0.53  0.92  1.0
  C  C24  1  0.48  0.53  0.57  1.0
  C  C25  1  0.54  0.62  0.19  1.0
  C  C26  1  0.62  0.4  0.76  1.0
  C  C27  1  0.4  0.74  0.0  1.0
  C  C28  1  0.63  0.47  0.87  1.0
  C  C29  1  0.38  0.67  0.89  1.0
  S  S30  1  0.37  0.66  0.54  1.0
  S  S31  1  0.64  0.48  0.22  1.0
  S  S32  1  0.42  0.06  0.91  1.0
  S  S33  1  0.59  0.08  0.85  1.0
  N  N34  1  0.94  0.91  0.43  1.0
  N  N35  1  0.07  0.23  0.33  1.0
  N  N36  1  0.84  0.73  0.9  1.0
  N  N37  1  0.17  0.41  0.86  1.0
  N  N38  1  0.57  0.54  0.83  1.0
  N  N39  1  0.44  0.6  0.93  1.0
  N  N40  1  0.54  0.46  0.59  1.0
  N  N41  1  0.47  0.68  0.17  1.0

data_Cu2H6C7(SN2)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.66
_cell_length_b   7.75
_cell_length_c   12.24
_cell_angle_alpha   74.64
_cell_angle_beta   80.9
_cell_angle_gamma   71.86
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Cu2H6C7(SN2)2
_chemical_formula_sum   'Cu4 H12 C14 S4 N8'
_cell_volume   490.62
_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  0.25  0.07  0.17  1.0
  Cu  Cu1  2  0.33  0.44  0.29  1.0
  H  H2  2  0.16  0.75  0.39  1.0
  H  H3  2  0.32  0.45  0.19  1.0
  H  H4  2  0.32  0.44  0.07  1.0
  H  H5  2  0.33  0.66  0.09  1.0
  H  H6  2  0.42  0.3  0.87  1.0
  H  H7  2  0.47  0.53  0.07  1.0
  C  C8  2  0.11  0.8  0.21  1.0
  C  C9  2  0.13  0.69  0.18  1.0
  C  C10  2  0.37  0.6  0.51  1.0
  C  C11  2  0.39  0.67  0.62  1.0
  C  C12  2  0.45  0.54  0.46  1.0
  C  C13  2  0.47  0.45  0.19  1.0
  C  C14  2  0.47  0.5  0.33  1.0
  S  S15  2  0.36  0.59  0.16  1.0
  S  S16  2  0.41  0.99  0.53  1.0
  N  N17  2  0.07  0.16  0.95  1.0
  N  N18  2  0.17  0.34  0.48  1.0
  N  N19  2  0.43  0.53  0.55  1.0
  N  N20  2  0.46  0.61  0.79  1.0

Cu Cu 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 C C S S S S N N N N N N N N
Cu Cu 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 C C S S S S N N N N N N N N 0 21 o o o 0 25 o o o 0 41 o o o 0 14 o o o 0 36 o o - 1 15 o o o 1 40 o o o 1 24 o o o 1 20 o o o 1 37 o o o 2 14 o o o 2 7 o o o 2 10 o + o 2 34 o o o 2 12 o + - 2 18 o + o 2 16 o + o 3 19 o - o 3 17 o - o 3 13 o - o 3 35 o o o 3 11 o - o 3 6 o o o 3 15 o o o 4 30 o o o 4 8 o o o 4 11 o o o 4 34 - o o 5 31 o o o 5 9 o o o 5 10 o o o 5 35 + o o 6 8 o o o 7 9 o o o 8 24 o o o 8 30 o o o 8 11 o o o 9 31 o o o 9 25 o o o 9 10 o o o 10 31 o o o 11 30 o o o 12 28 o o o 12 23 o o o 12 21 o o + 12 16 o o + 12 37 + o o 12 36 o o o 13 36 - o o 13 17 o o o 13 20 o o o 13 29 o o o 13 22 o o o 13 37 o o o 14 25 o o o 15 24 o o o 16 18 o o o 16 35 + o o 17 19 o o o 17 34 - o o 18 35 + o o 19 34 - o o 20 38 o o o 20 26 o o o 20 37 o o o 21 27 o o o 21 39 o o - 21 36 o o - 22 29 o o o 22 38 o o o 22 36 o o o 22 37 o o o 23 39 o o o 23 28 o o o 23 36 o o o 23 37 o o o 24 40 o o o 25 41 o o o 26 38 o o o 26 28 o o o 26 37 o o o 27 39 o o - 27 29 o o - 27 36 o o - 28 38 o o o 28 36 o o o 28 37 + o o 28 37 o o o 29 39 o o o 29 36 o o o 29 36 - o o 29 37 o o o 32 33 o o o 32 36 o - o 32 37 o o o 33 36 o - o 33 37 o o o 36 39 o o o 36 38 o o o 36 37 + o o 37 39 o o o 37 38 o o o 