data_CdH5C5NCl2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91
_cell_length_b   8.91
_cell_length_c   6.77
_cell_angle_alpha   108.59
_cell_angle_beta   108.59
_cell_angle_gamma   116.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdH5C5NCl2O
_chemical_formula_sum   'Cd2 H10 C10 N2 Cl4 O2'
_cell_volume   381.91
_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
  Cd  Cd0  1  0.94  0.0  0.69  1.0
  Cd  Cd1  1  0.0  0.0  0.0  1.0
  H  H2  1  0.27  0.42  0.97  1.0
  H  H3  1  0.03  0.42  0.72  1.0
  H  H4  1  0.98  0.58  0.41  1.0
  H  H5  1  0.22  0.58  0.66  1.0
  H  H6  1  0.23  0.92  0.05  1.0
  H  H7  1  0.08  0.92  0.64  1.0
  H  H8  1  0.02  0.08  0.33  1.0
  H  H9  1  0.17  0.08  0.74  1.0
  H  H10  1  0.6  0.85  0.04  1.0
  H  H11  1  0.65  0.15  0.35  1.0
  C  C12  1  0.6  0.64  0.04  1.0
  C  C13  1  0.65  0.36  0.35  1.0
  C  C14  1  0.99  0.9  0.88  1.0
  C  C15  1  0.21  0.9  0.19  1.0
  C  C16  1  0.26  0.1  0.5  1.0
  C  C17  1  0.04  0.1  0.19  1.0
  C  C18  1  0.97  0.53  0.91  1.0
  C  C19  1  0.23  0.53  0.16  1.0
  C  C20  1  0.28  0.47  0.47  1.0
  C  C21  1  0.02  0.47  0.22  1.0
  N  N22  1  0.6  0.87  0.04  1.0
  N  N23  1  0.65  0.13  0.35  1.0
  Cl  Cl24  1  0.32  0.98  0.13  1.0
  Cl  Cl25  1  0.87  0.98  0.94  1.0
  Cl  Cl26  1  0.93  0.02  0.25  1.0
  Cl  Cl27  1  0.38  0.02  0.44  1.0
  O  O28  1  0.6  0.95  0.04  1.0
  O  O29  1  0.65  0.05  0.35  1.0

data_CdH5C5NCl2O
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.77
_cell_length_b   7.52
_cell_length_c   8.91
_cell_angle_alpha   111.52
_cell_angle_beta   108.59
_cell_angle_gamma   98.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdH5C5NCl2O
_chemical_formula_sum   'Cd2 H10 C10 N2 Cl4 O2'
_cell_volume   381.91
_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
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.69  0.0  0.94  1.0
  H  H2  1  0.09  0.42  0.64  1.0
  H  H3  1  0.14  0.08  0.31  1.0
  H  H4  1  0.19  0.15  0.75  1.0
  H  H5  1  0.19  0.85  0.5  1.0
  H  H6  1  0.24  0.92  0.94  1.0
  H  H7  1  0.3  0.58  0.61  1.0
  H  H8  1  0.55  0.58  0.85  1.0
  H  H9  1  0.66  0.92  0.09  1.0
  H  H10  1  0.72  0.08  0.16  1.0
  H  H11  1  0.83  0.42  0.4  1.0
  C  C12  1  0.09  0.9  0.94  1.0
  C  C13  1  0.29  0.1  0.31  1.0
  C  C14  1  0.38  0.47  0.44  1.0
  C  C15  1  0.39  0.36  0.95  1.0
  C  C16  1  0.4  0.9  0.17  1.0
  C  C17  1  0.63  0.47  0.7  1.0
  C  C18  1  0.75  0.53  0.55  1.0
  C  C19  1  0.98  0.1  0.08  1.0
  C  C20  1  0.99  0.64  0.3  1.0
  C  C21  1  1.0  0.53  0.81  1.0
  N  N22  1  0.17  0.13  0.73  1.0
  N  N23  1  0.21  0.87  0.52  1.0
  Cl  Cl24  1  0.15  0.02  0.34  1.0
  Cl  Cl25  1  0.23  0.98  0.91  1.0
  Cl  Cl26  1  0.42  0.98  0.36  1.0
  Cl  Cl27  1  0.96  0.02  0.89  1.0
  O  O28  1  0.09  0.05  0.65  1.0
  O  O29  1  0.29  0.95  0.6  1.0

Cd Cd H H H H H H H H H H C C C C C C C C C C N N Cl Cl Cl Cl O O