data_NiH20C20(NO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   7.9
_cell_length_c   10.88
_cell_angle_alpha   73.08
_cell_angle_beta   78.64
_cell_angle_gamma   76.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH20C20(NO3)2
_chemical_formula_sum   'Ni1 H20 C20 N2 O6'
_cell_volume   441.57
_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  0.38  0.05  0.61  1.0
  H  H2  1  0.11  0.4  0.69  1.0
  H  H3  1  0.85  0.41  0.76  1.0
  H  H4  1  0.64  0.04  0.55  1.0
  H  H5  1  0.68  0.06  0.06  1.0
  H  H6  1  0.82  0.39  0.24  1.0
  H  H7  1  0.07  0.02  0.48  1.0
  H  H8  1  0.42  0.42  0.83  1.0
  H  H9  1  0.75  0.5  0.71  1.0
  H  H10  1  0.75  0.94  0.6  1.0
  H  H11  1  0.78  0.47  1.0  1.0
  H  H12  1  0.71  0.98  0.31  1.0
  H  H13  1  0.19  0.37  0.27  1.0
  H  H14  1  0.31  0.08  0.03  1.0
  H  H15  1  0.74  0.05  0.58  1.0
  H  H16  1  0.76  0.4  0.73  1.0
  H  H17  1  0.36  0.9  0.83  1.0
  H  H18  1  0.13  0.55  0.47  1.0
  H  H19  1  0.99  0.29  0.47  1.0
  H  H20  1  0.51  0.15  0.84  1.0
  C  C21  1  0.63  0.87  0.57  1.0
  C  C22  1  0.87  0.57  0.74  1.0
  C  C23  1  0.7  0.05  0.47  1.0
  C  C24  1  0.79  0.39  0.84  1.0
  C  C25  1  0.72  0.64  0.86  1.0
  C  C26  1  0.78  0.8  0.45  1.0
  C  C27  1  0.63  0.38  0.34  1.0
  C  C28  1  0.87  0.07  0.96  1.0
  C  C29  1  0.65  0.94  0.62  1.0
  C  C30  1  0.84  0.51  0.68  1.0
  C  C31  1  0.54  0.11  0.11  1.0
  C  C32  1  0.96  0.33  0.2  1.0
  C  C33  1  0.82  0.49  0.41  1.0
  C  C34  1  0.68  0.95  0.9  1.0
  C  C35  1  0.71  0.88  0.45  1.0
  C  C36  1  0.78  0.57  0.85  1.0
  C  C37  1  0.11  0.19  0.1  1.0
  C  C38  1  0.38  0.26  0.21  1.0
  C  C39  1  0.88  0.83  0.78  1.0
  C  C40  1  0.61  0.61  0.53  1.0
  N  N41  1  0.19  0.13  0.8  1.0
  N  N42  1  0.3  0.32  0.51  1.0
  O  O43  1  0.15  0.89  0.96  1.0
  O  O44  1  0.34  0.56  0.35  1.0
  O  O45  1  0.28  0.54  0.55  1.0
  O  O46  1  0.21  0.91  0.75  1.0
  O  O47  1  0.77  0.42  0.2  1.0
  O  O48  1  0.72  0.03  0.1  1.0

data_NiH20C20(NO3)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.57
_cell_length_b   7.9
_cell_length_c   10.88
_cell_angle_alpha   73.08
_cell_angle_beta   78.64
_cell_angle_gamma   76.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH20C20(NO3)2
_chemical_formula_sum   'Ni1 H20 C20 N2 O6'
_cell_volume   441.57
_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  0.07  0.02  0.48  1.0
  H  H2  1  0.11  0.4  0.69  1.0
  H  H3  1  0.13  0.55  0.47  1.0
  H  H4  1  0.19  0.37  0.27  1.0
  H  H5  1  0.31  0.08  0.03  1.0
  H  H6  1  0.36  0.9  0.83  1.0
  H  H7  1  0.38  0.05  0.61  1.0
  H  H8  1  0.42  0.42  0.83  1.0
  H  H9  1  0.51  0.15  0.84  1.0
  H  H10  1  0.64  0.04  0.55  1.0
  H  H11  1  0.68  0.06  0.06  1.0
  H  H12  1  0.71  0.98  0.31  1.0
  H  H13  1  0.74  0.05  0.58  1.0
  H  H14  1  0.75  0.94  0.6  1.0
  H  H15  1  0.75  0.5  0.71  1.0
  H  H16  1  0.76  0.4  0.73  1.0
  H  H17  1  0.78  0.47  1.0  1.0
  H  H18  1  0.82  0.39  0.24  1.0
  H  H19  1  0.85  0.41  0.76  1.0
  H  H20  1  0.99  0.29  0.47  1.0
  C  C21  1  0.11  0.19  0.1  1.0
  C  C22  1  0.38  0.26  0.21  1.0
  C  C23  1  0.54  0.11  0.11  1.0
  C  C24  1  0.61  0.61  0.53  1.0
  C  C25  1  0.63  0.87  0.57  1.0
  C  C26  1  0.63  0.38  0.34  1.0
  C  C27  1  0.65  0.94  0.62  1.0
  C  C28  1  0.68  0.95  0.9  1.0
  C  C29  1  0.7  0.05  0.47  1.0
  C  C30  1  0.71  0.88  0.45  1.0
  C  C31  1  0.72  0.64  0.86  1.0
  C  C32  1  0.78  0.8  0.45  1.0
  C  C33  1  0.78  0.57  0.85  1.0
  C  C34  1  0.79  0.39  0.84  1.0
  C  C35  1  0.82  0.49  0.41  1.0
  C  C36  1  0.84  0.51  0.68  1.0
  C  C37  1  0.87  0.07  0.96  1.0
  C  C38  1  0.87  0.57  0.74  1.0
  C  C39  1  0.88  0.83  0.78  1.0
  C  C40  1  0.96  0.33  0.2  1.0
  N  N41  1  0.19  0.13  0.8  1.0
  N  N42  1  0.3  0.32  0.51  1.0
  O  O43  1  0.15  0.89  0.96  1.0
  O  O44  1  0.21  0.91  0.75  1.0
  O  O45  1  0.28  0.54  0.55  1.0
  O  O46  1  0.34  0.56  0.35  1.0
  O  O47  1  0.72  0.03  0.1  1.0
  O  O48  1  0.77  0.42  0.2  1.0

Ni 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 C C C C N N O O O O O O