data_NiH18C20(I2O3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.67
_cell_length_b   10.11
_cell_length_c   10.42
_cell_angle_alpha   102.37
_cell_angle_beta   112.74
_cell_angle_gamma   98.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH18C20(I2O3)4
_chemical_formula_sum   'Ni1 H18 C20 I8 O12'
_cell_volume   886.1
_cell_formula_units_Z   1
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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  H  H1  1  0.91  0.38  0.01  1.0
  H  H2  1  0.18  0.72  0.15  1.0
  H  H3  1  0.9  0.14  0.53  1.0
  H  H4  1  0.19  0.96  0.64  1.0
  H  H5  1  0.28  0.61  0.6  1.0
  H  H6  1  0.81  0.5  0.57  1.0
  H  H7  1  0.43  0.18  0.35  1.0
  H  H8  1  0.66  0.93  0.82  1.0
  H  H9  1  0.82  0.03  0.56  1.0
  H  H10  1  0.27  0.08  0.61  1.0
  H  H11  1  0.34  0.38  0.56  1.0
  H  H12  1  0.75  0.73  0.61  1.0
  H  H13  1  0.29  0.37  0.03  1.0
  H  H14  1  0.8  0.74  0.14  1.0
  H  H15  1  0.31  0.91  0.34  1.0
  H  H16  1  0.78  0.2  0.83  1.0
  H  H17  1  0.57  0.34  0.87  1.0
  H  H18  1  0.52  0.77  0.29  1.0
  C  C19  1  0.38  0.54  0.3  1.0
  C  C20  1  0.71  0.56  0.86  1.0
  C  C21  1  0.31  0.03  0.36  1.0
  C  C22  1  0.78  0.07  0.81  1.0
  C  C23  1  0.13  0.28  0.19  1.0
  C  C24  1  0.95  0.82  0.98  1.0
  C  C25  1  0.0  0.3  0.75  1.0
  C  C26  1  0.09  0.8  0.42  1.0
  C  C27  1  0.16  0.56  0.07  1.0
  C  C28  1  0.93  0.54  0.1  1.0
  C  C29  1  0.62  0.26  0.08  1.0
  C  C30  1  0.47  0.84  0.09  1.0
  C  C31  1  0.12  0.5  0.33  1.0
  C  C32  1  0.96  0.6  0.84  1.0
  C  C33  1  0.02  0.75  0.81  1.0
  C  C34  1  0.06  0.35  0.36  1.0
  C  C35  1  0.97  0.18  0.68  1.0
  C  C36  1  0.12  0.92  0.49  1.0
  C  C37  1  0.01  0.43  0.87  1.0
  C  C38  1  0.08  0.67  0.3  1.0
  I  I39  1  1.0  0.33  0.97  1.0
  I  I40  1  0.09  0.77  0.19  1.0
  I  I41  1  0.76  0.39  0.11  1.0
  I  I42  1  0.32  0.71  0.06  1.0
  I  I43  1  0.35  0.78  0.94  1.0
  I  I44  1  0.74  0.32  0.23  1.0
  I  I45  1  0.47  0.69  0.19  1.0
  I  I46  1  0.62  0.41  0.98  1.0
  O  O47  1  0.68  0.78  0.53  1.0
  O  O48  1  0.41  0.33  0.64  1.0
  O  O49  1  0.42  0.96  0.85  1.0
  O  O50  1  0.67  0.14  0.32  1.0
  O  O51  1  0.92  0.36  0.1  1.0
  O  O52  1  0.17  0.75  0.07  1.0
  O  O53  1  0.54  0.96  0.72  1.0
  O  O54  1  0.55  0.14  0.45  1.0
  O  O55  1  0.79  0.25  0.63  1.0
  O  O56  1  0.29  0.85  0.54  1.0
  O  O57  1  0.44  0.45  0.89  1.0
  O  O58  1  0.65  0.66  0.27  1.0

data_NiH18C20(I2O3)4
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.67
_cell_length_b   10.11
_cell_length_c   10.42
_cell_angle_alpha   102.37
_cell_angle_beta   112.74
_cell_angle_gamma   98.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH18C20(I2O3)4
_chemical_formula_sum   'Ni1 H18 C20 I8 O12'
_cell_volume   886.1
_cell_formula_units_Z   1
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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  H  H1  1  0.18  0.72  0.15  1.0
  H  H2  1  0.19  0.96  0.64  1.0
  H  H3  1  0.27  0.08  0.61  1.0
  H  H4  1  0.28  0.61  0.6  1.0
  H  H5  1  0.29  0.37  0.03  1.0
  H  H6  1  0.31  0.91  0.34  1.0
  H  H7  1  0.34  0.38  0.56  1.0
  H  H8  1  0.43  0.18  0.35  1.0
  H  H9  1  0.52  0.77  0.29  1.0
  H  H10  1  0.57  0.34  0.87  1.0
  H  H11  1  0.66  0.93  0.82  1.0
  H  H12  1  0.75  0.73  0.61  1.0
  H  H13  1  0.78  0.2  0.83  1.0
  H  H14  1  0.8  0.74  0.14  1.0
  H  H15  1  0.81  0.5  0.57  1.0
  H  H16  1  0.82  0.03  0.56  1.0
  H  H17  1  0.9  0.14  0.53  1.0
  H  H18  1  0.91  0.38  0.01  1.0
  C  C19  1  0.0  0.3  0.75  1.0
  C  C20  1  0.01  0.43  0.87  1.0
  C  C21  1  0.02  0.75  0.81  1.0
  C  C22  1  0.06  0.35  0.36  1.0
  C  C23  1  0.08  0.67  0.3  1.0
  C  C24  1  0.09  0.8  0.42  1.0
  C  C25  1  0.12  0.92  0.49  1.0
  C  C26  1  0.12  0.5  0.33  1.0
  C  C27  1  0.13  0.28  0.19  1.0
  C  C28  1  0.16  0.56  0.07  1.0
  C  C29  1  0.31  0.03  0.36  1.0
  C  C30  1  0.38  0.54  0.3  1.0
  C  C31  1  0.47  0.84  0.09  1.0
  C  C32  1  0.62  0.26  0.08  1.0
  C  C33  1  0.71  0.56  0.86  1.0
  C  C34  1  0.78  0.07  0.81  1.0
  C  C35  1  0.93  0.54  0.1  1.0
  C  C36  1  0.95  0.82  0.98  1.0
  C  C37  1  0.96  0.6  0.84  1.0
  C  C38  1  0.97  0.18  0.68  1.0
  I  I39  1  0.09  0.77  0.19  1.0
  I  I40  1  0.32  0.71  0.06  1.0
  I  I41  1  0.35  0.78  0.94  1.0
  I  I42  1  0.47  0.69  0.19  1.0
  I  I43  1  0.62  0.41  0.98  1.0
  I  I44  1  0.74  0.32  0.23  1.0
  I  I45  1  0.76  0.39  0.11  1.0
  I  I46  1  1.0  0.33  0.97  1.0
  O  O47  1  0.17  0.75  0.07  1.0
  O  O48  1  0.29  0.85  0.54  1.0
  O  O49  1  0.41  0.33  0.64  1.0
  O  O50  1  0.42  0.96  0.85  1.0
  O  O51  1  0.44  0.45  0.89  1.0
  O  O52  1  0.54  0.96  0.72  1.0
  O  O53  1  0.55  0.14  0.45  1.0
  O  O54  1  0.65  0.66  0.27  1.0
  O  O55  1  0.67  0.14  0.32  1.0
  O  O56  1  0.68  0.78  0.53  1.0
  O  O57  1  0.79  0.25  0.63  1.0
  O  O58  1  0.92  0.36  0.1  1.0

Ni 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 C C C C I I I I I I I I O O O O O O O O O O O O