data_CuH16C8S2(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.86
_cell_length_b   7.86
_cell_length_c   10.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   74.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH16C8S2(ClO)2
_chemical_formula_sum   'Cu2 H32 C16 S4 Cl4 O4'
_cell_volume   640.2
_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  0.24  0.0  0.36  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  H  H2  1  0.86  0.04  0.72  1.0
  H  H3  1  0.86  0.74  0.35  1.0
  H  H4  1  0.61  0.04  0.72  1.0
  H  H5  1  0.86  0.26  0.38  1.0
  H  H6  1  0.61  0.96  0.01  1.0
  H  H7  1  0.61  0.26  0.38  1.0
  H  H8  1  0.86  0.96  0.01  1.0
  H  H9  1  0.61  0.74  0.35  1.0
  H  H10  1  0.95  0.68  0.31  1.0
  H  H11  1  0.95  0.11  0.95  1.0
  H  H12  1  0.52  0.68  0.31  1.0
  H  H13  1  0.95  0.89  0.78  1.0
  H  H14  1  0.52  0.32  0.42  1.0
  H  H15  1  0.52  0.89  0.78  1.0
  H  H16  1  0.95  0.32  0.42  1.0
  H  H17  1  0.52  0.11  0.95  1.0
  H  H18  1  0.46  0.64  0.09  1.0
  H  H19  1  0.22  0.36  0.72  1.0
  H  H20  1  0.02  0.64  0.09  1.0
  H  H21  1  0.22  0.64  0.01  1.0
  H  H22  1  0.02  0.36  0.64  1.0
  H  H23  1  0.25  0.64  0.01  1.0
  H  H24  1  0.46  0.36  0.64  1.0
  H  H25  1  0.25  0.36  0.72  1.0
  H  H26  1  0.27  0.12  0.56  1.0
  H  H27  1  0.03  0.88  0.2  1.0
  H  H28  1  0.2  0.12  0.56  1.0
  H  H29  1  0.03  0.12  0.53  1.0
  H  H30  1  0.2  0.88  0.17  1.0
  H  H31  1  0.44  0.12  0.53  1.0
  H  H32  1  0.27  0.88  0.17  1.0
  H  H33  1  0.44  0.88  0.2  1.0
  C  C34  1  0.88  0.77  0.89  1.0
  C  C35  1  0.88  0.02  0.53  1.0
  C  C36  1  0.59  0.77  0.89  1.0
  C  C37  1  0.88  0.98  0.2  1.0
  C  C38  1  0.59  0.23  0.84  1.0
  C  C39  1  0.59  0.98  0.2  1.0
  C  C40  1  0.88  0.23  0.84  1.0
  C  C41  1  0.59  0.02  0.53  1.0
  C  C42  1  0.28  0.4  0.4  1.0
  C  C43  1  0.04  0.6  0.04  1.0
  C  C44  1  0.19  0.4  0.4  1.0
  C  C45  1  0.04  0.4  0.69  1.0
  C  C46  1  0.19  0.6  0.33  1.0
  C  C47  1  0.43  0.4  0.69  1.0
  C  C48  1  0.28  0.6  0.33  1.0
  C  C49  1  0.43  0.6  0.04  1.0
  S  S50  1  0.24  0.33  0.77  1.0
  S  S51  1  0.24  0.45  0.4  1.0
  S  S52  1  0.24  0.55  0.32  1.0
  S  S53  1  0.24  0.67  0.96  1.0
  Cl  Cl54  1  0.97  0.0  0.36  1.0
  Cl  Cl55  1  0.2  0.0  0.0  1.0
  Cl  Cl56  1  0.51  0.0  0.36  1.0
  Cl  Cl57  1  0.27  0.0  0.0  1.0
  O  O58  1  0.24  0.37  0.17  1.0
  O  O59  1  0.24  0.41  0.81  1.0
  O  O60  1  0.24  0.59  0.92  1.0
  O  O61  1  0.24  0.63  0.55  1.0

data_CuH16C8S2(ClO)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.86
_cell_length_b   7.86
_cell_length_c   10.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH16C8S2(ClO)2
_chemical_formula_sum   'Cu2 H32 C16 S4 Cl4 O4'
_cell_volume   640.2
_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  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.24  0.0  0.64  1.0
  H  H2  1  0.02  0.36  0.91  1.0
  H  H3  1  0.02  0.64  0.36  1.0
  H  H4  1  0.03  0.12  0.8  1.0
  H  H5  1  0.03  0.88  0.47  1.0
  H  H6  1  0.2  0.12  0.83  1.0
  H  H7  1  0.2  0.88  0.44  1.0
  H  H8  1  0.22  0.36  0.99  1.0
  H  H9  1  0.22  0.64  0.28  1.0
  H  H10  1  0.25  0.36  0.99  1.0
  H  H11  1  0.25  0.64  0.28  1.0
  H  H12  1  0.27  0.12  0.83  1.0
  H  H13  1  0.27  0.88  0.44  1.0
  H  H14  1  0.44  0.12  0.8  1.0
  H  H15  1  0.44  0.88  0.47  1.0
  H  H16  1  0.46  0.36  0.91  1.0
  H  H17  1  0.46  0.64  0.36  1.0
  H  H18  1  0.52  0.11  0.22  1.0
  H  H19  1  0.52  0.32  0.69  1.0
  H  H20  1  0.52  0.68  0.58  1.0
  H  H21  1  0.52  0.89  0.05  1.0
  H  H22  1  0.61  0.04  0.99  1.0
  H  H23  1  0.61  0.26  0.65  1.0
  H  H24  1  0.61  0.74  0.62  1.0
  H  H25  1  0.61  0.96  0.28  1.0
  H  H26  1  0.86  0.04  0.99  1.0
  H  H27  1  0.86  0.26  0.65  1.0
  H  H28  1  0.86  0.74  0.62  1.0
  H  H29  1  0.86  0.96  0.28  1.0
  H  H30  1  0.95  0.11  0.22  1.0
  H  H31  1  0.95  0.32  0.69  1.0
  H  H32  1  0.95  0.68  0.58  1.0
  H  H33  1  0.95  0.89  0.05  1.0
  C  C34  1  0.04  0.4  0.96  1.0
  C  C35  1  0.04  0.6  0.31  1.0
  C  C36  1  0.19  0.4  0.67  1.0
  C  C37  1  0.19  0.6  0.6  1.0
  C  C38  1  0.28  0.4  0.67  1.0
  C  C39  1  0.28  0.6  0.6  1.0
  C  C40  1  0.43  0.4  0.96  1.0
  C  C41  1  0.43  0.6  0.31  1.0
  C  C42  1  0.59  0.02  0.8  1.0
  C  C43  1  0.59  0.23  0.11  1.0
  C  C44  1  0.59  0.77  0.16  1.0
  C  C45  1  0.59  0.98  0.47  1.0
  C  C46  1  0.88  0.02  0.8  1.0
  C  C47  1  0.88  0.23  0.11  1.0
  C  C48  1  0.88  0.77  0.16  1.0
  C  C49  1  0.88  0.98  0.47  1.0
  S  S50  1  0.24  0.33  0.04  1.0
  S  S51  1  0.24  0.45  0.68  1.0
  S  S52  1  0.24  0.55  0.6  1.0
  S  S53  1  0.24  0.67  0.23  1.0
  Cl  Cl54  1  0.2  0.0  -0.0  1.0
  Cl  Cl55  1  0.27  0.0  -0.0  1.0
  Cl  Cl56  1  0.51  0.0  0.64  1.0
  Cl  Cl57  1  0.97  0.0  0.64  1.0
  O  O58  1  0.24  0.37  0.45  1.0
  O  O59  1  0.24  0.41  0.08  1.0
  O  O60  1  0.24  0.59  0.19  1.0
  O  O61  1  0.24  0.63  0.83  1.0

Cu Cu H H H H H H H H H H H H H H H H H H H H 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 C C S S S S Cl Cl Cl Cl O O O O