data_CuH6C2SeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.29
_cell_length_b   6.88
_cell_length_c   11.4
_cell_angle_alpha   90.0
_cell_angle_beta   97.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH6C2SeCl
_chemical_formula_sum   'Cu4 H24 C8 Se4 Cl4'
_cell_volume   567.25
_cell_formula_units_Z   4
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  0.81  0.77  0.39  1.0
  Cu  Cu1  1  0.72  0.33  0.26  1.0
  Cu  Cu2  1  0.95  0.11  0.91  1.0
  Cu  Cu3  1  0.05  0.56  0.04  1.0
  H  H4  1  0.28  0.01  0.06  1.0
  H  H5  1  0.25  0.57  0.59  1.0
  H  H6  1  0.49  0.87  0.24  1.0
  H  H7  1  0.52  0.31  0.71  1.0
  H  H8  1  0.87  0.86  0.08  1.0
  H  H9  1  0.66  0.42  0.57  1.0
  H  H10  1  0.9  0.02  0.22  1.0
  H  H11  1  0.1  0.47  0.73  1.0
  H  H12  1  0.63  0.37  0.07  1.0
  H  H13  1  0.9  0.81  0.58  1.0
  H  H14  1  0.14  0.52  0.23  1.0
  H  H15  1  0.87  0.08  0.72  1.0
  H  H16  1  0.16  0.06  0.8  1.0
  H  H17  1  0.37  0.5  0.85  1.0
  H  H18  1  0.61  0.83  0.5  1.0
  H  H19  1  0.4  0.39  0.45  1.0
  H  H20  1  0.85  0.39  0.36  1.0
  H  H21  1  0.68  0.94  0.29  1.0
  H  H22  1  0.91  0.5  0.94  1.0
  H  H23  1  0.09  0.94  0.01  1.0
  H  H24  1  0.87  0.29  0.93  1.0
  H  H25  1  0.66  0.84  0.72  1.0
  H  H26  1  0.9  0.6  0.37  1.0
  H  H27  1  0.11  0.04  0.58  1.0
  C  C28  1  0.33  0.08  0.46  1.0
  C  C29  1  0.2  0.64  0.2  1.0
  C  C30  1  0.44  0.8  0.85  1.0
  C  C31  1  0.57  0.24  0.11  1.0
  C  C32  1  0.17  0.27  0.48  1.0
  C  C33  1  0.36  0.83  0.17  1.0
  C  C34  1  0.6  0.61  0.82  1.0
  C  C35  1  0.41  0.06  0.13  1.0
  Se  Se36  1  0.56  0.41  0.99  1.0
  Se  Se37  1  0.97  0.97  0.66  1.0
  Se  Se38  1  0.21  0.48  0.31  1.0
  Se  Se39  1  0.79  0.92  0.64  1.0
  Cl  Cl40  1  0.18  0.35  0.92  1.0
  Cl  Cl41  1  0.83  0.91  0.03  1.0
  Cl  Cl42  1  0.59  0.54  0.38  1.0
  Cl  Cl43  1  0.94  0.98  0.27  1.0

data_CuH6C2SeCl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.88
_cell_length_b   7.29
_cell_length_c   11.4
_cell_angle_alpha   97.67
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuH6C2SeCl
_chemical_formula_sum   'Cu4 H24 C8 Se4 Cl4'
_cell_volume   567.25
_cell_formula_units_Z   4
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  0.17  0.07  0.26  1.0
  Cu  Cu1  2  0.39  0.83  0.61  1.0
  H  H2  2  0.0  0.79  0.64  1.0
  H  H3  2  0.07  0.39  0.41  1.0
  H  H4  2  0.08  0.02  0.57  1.0
  H  H5  2  0.1  0.22  0.93  1.0
  H  H6  2  0.11  0.27  0.15  1.0
  H  H7  2  0.13  0.99  0.07  1.0
  H  H8  2  0.34  0.98  0.28  1.0
  H  H9  2  0.37  0.63  0.06  1.0
  H  H10  2  0.42  0.75  0.42  1.0
  H  H11  2  0.44  0.97  0.71  1.0
  H  H12  2  0.44  0.51  0.8  1.0
  H  H13  2  0.48  0.78  0.92  1.0
  Se  Se14  2  0.02  0.09  0.01  1.0
  C  C15  2  0.11  0.52  0.48  1.0
  C  C16  2  0.14  0.44  0.8  1.0
  C  C17  2  0.3  0.68  0.46  1.0
  C  C18  2  0.33  0.28  0.83  1.0
  Se  Se19  2  0.47  0.67  0.34  1.0
  Cl  Cl20  2  0.04  0.06  0.62  1.0
  Cl  Cl21  2  0.41  0.3  0.27  1.0

Cu Cu 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 C C C C C C C C Se Se Se Se Cl Cl Cl Cl