data_CuH4C6INClO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08
_cell_length_b   6.68
_cell_length_c   15.88
_cell_angle_alpha   94.99
_cell_angle_beta   92.0
_cell_angle_gamma   96.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH4C6INClO2
_chemical_formula_sum   'Cu2 H8 C12 I2 N2 Cl2 O4'
_cell_volume   427.52
_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  0.71  0.14  0.94  1.0
  Cu  Cu1  1  0.04  0.04  0.87  1.0
  H  H2  1  0.35  0.11  0.09  1.0
  H  H3  1  0.39  0.07  0.72  1.0
  H  H4  1  0.03  0.31  0.95  1.0
  H  H5  1  0.72  0.86  0.86  1.0
  H  H6  1  0.72  0.76  0.16  1.0
  H  H7  1  0.02  0.41  0.65  1.0
  H  H8  1  0.77  0.05  0.73  1.0
  H  H9  1  0.98  0.12  0.07  1.0
  C  C10  1  0.74  0.72  0.15  1.0
  C  C11  1  0.0  0.45  0.66  1.0
  C  C12  1  0.52  0.39  0.95  1.0
  C  C13  1  0.22  0.79  0.85  1.0
  C  C14  1  0.03  0.88  0.75  1.0
  C  C15  1  0.71  0.3  0.06  1.0
  C  C16  1  0.77  0.68  0.83  1.0
  C  C17  1  0.97  0.49  0.98  1.0
  C  C18  1  0.94  0.06  0.07  1.0
  C  C19  1  0.81  0.11  0.73  1.0
  C  C20  1  0.75  0.61  0.48  1.0
  C  C21  1  0.99  0.56  0.33  1.0
  I  I22  1  1.0  0.7  0.09  1.0
  I  I23  1  0.75  0.47  0.72  1.0
  N  N24  1  0.43  0.56  0.21  1.0
  N  N25  1  0.31  0.61  0.59  1.0
  Cl  Cl26  1  0.72  0.52  0.49  1.0
  Cl  Cl27  1  0.03  0.65  0.32  1.0
  O  O28  1  0.3  0.35  0.4  1.0
  O  O29  1  0.44  0.82  0.41  1.0
  O  O30  1  0.94  0.58  0.63  1.0
  O  O31  1  0.81  0.6  0.18  1.0

data_CuH4C6INClO2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.08
_cell_length_b   6.68
_cell_length_c   15.88
_cell_angle_alpha   94.99
_cell_angle_beta   92.0
_cell_angle_gamma   96.74
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuH4C6INClO2
_chemical_formula_sum   'Cu2 H8 C12 I2 N2 Cl2 O4'
_cell_volume   427.52
_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  0.34  0.05  0.53  1.0
  H  H1  2  0.02  0.98  0.31  1.0
  H  H2  2  0.35  0.78  0.45  1.0
  H  H3  2  0.35  0.67  0.75  1.0
  H  H4  2  0.4  0.97  0.33  1.0
  C  C5  2  0.15  0.3  0.55  1.0
  C  C6  2  0.34  0.21  0.66  1.0
  C  C7  2  0.37  0.64  0.75  1.0
  C  C8  2  0.38  0.53  0.08  1.0
  C  C9  2  0.4  0.59  0.43  1.0
  C  C10  2  0.44  0.02  0.33  1.0
  I  I11  2  0.37  0.38  0.32  1.0
  N  N12  2  0.06  0.48  0.81  1.0
  Cl  Cl13  2  0.34  0.44  0.09  1.0
  O  O14  2  0.07  0.74  0.01  1.0
  O  O15  2  0.44  0.51  0.77  1.0

Cu Cu H H H H H H H H C C C C C C C C C C C C I I N N Cl Cl O O O O