data_NiH8C8(NO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.36
_cell_length_b   8.36
_cell_length_c   8.92
_cell_angle_alpha   97.05
_cell_angle_beta   97.05
_cell_angle_gamma   74.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH8C8(NO)4
_chemical_formula_sum   'Ni2 H16 C16 N8 O8'
_cell_volume   593.67
_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
  Ni  Ni0  1  0.64  0.52  0.61  1.0
  Ni  Ni1  1  0.33  0.48  0.2  1.0
  H  H2  1  0.34  0.5  0.33  1.0
  H  H3  1  0.31  0.5  0.08  1.0
  H  H4  1  0.63  0.5  0.49  1.0
  H  H5  1  0.65  0.5  0.74  1.0
  H  H6  1  0.93  0.9  0.36  1.0
  H  H7  1  0.72  0.9  0.05  1.0
  H  H8  1  0.04  0.1  0.46  1.0
  H  H9  1  0.24  0.1  0.76  1.0
  H  H10  1  0.87  0.69  0.58  1.0
  H  H11  1  0.41  0.69  0.65  1.0
  H  H12  1  0.1  0.31  0.24  1.0
  H  H13  1  0.56  0.31  0.17  1.0
  H  H14  1  0.47  0.35  0.88  1.0
  H  H15  1  0.81  0.35  0.35  1.0
  H  H16  1  0.5  0.65  0.94  1.0
  H  H17  1  0.15  0.65  0.47  1.0
  C  C18  1  0.17  0.54  0.41  1.0
  C  C19  1  0.1  0.54  0.82  1.0
  C  C20  1  0.79  0.46  0.41  1.0
  C  C21  1  0.86  0.46  1.0  1.0
  C  C22  1  0.99  0.24  0.43  1.0
  C  C23  1  0.29  0.24  0.8  1.0
  C  C24  1  0.98  0.76  0.39  1.0
  C  C25  1  0.68  0.76  0.02  1.0
  C  C26  1  0.59  0.38  0.34  1.0
  C  C27  1  0.07  0.38  0.07  1.0
  C  C28  1  0.38  0.62  0.47  1.0
  C  C29  1  0.9  0.62  0.75  1.0
  C  C30  1  0.13  0.1  0.55  1.0
  C  C31  1  0.15  0.1  0.68  1.0
  C  C32  1  0.83  0.9  0.27  1.0
  C  C33  1  0.82  0.9  0.14  1.0
  N  N34  1  0.25  0.83  0.22  1.0
  N  N35  1  0.03  0.83  0.0  1.0
  N  N36  1  0.72  0.17  0.59  1.0
  N  N37  1  0.94  0.17  0.82  1.0
  N  N38  1  0.35  0.95  0.25  1.0
  N  N39  1  0.93  0.95  0.98  1.0
  N  N40  1  0.62  0.05  0.57  1.0
  N  N41  1  0.04  0.05  0.84  1.0
  O  O42  1  0.46  0.25  0.52  1.0
  O  O43  1  0.82  0.25  0.7  1.0
  O  O44  1  0.5  0.75  0.29  1.0
  O  O45  1  0.15  0.75  0.11  1.0
  O  O46  1  0.88  1.0  0.52  1.0
  O  O47  1  0.77  1.0  0.89  1.0
  O  O48  1  0.09  0.0  0.3  1.0
  O  O49  1  0.19  0.0  0.93  1.0

data_NiH8C8(NO)4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   8.36
_cell_length_b   8.36
_cell_length_c   8.92
_cell_angle_alpha   82.95
_cell_angle_beta   82.95
_cell_angle_gamma   74.22
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NiH8C8(NO)4
_chemical_formula_sum   'Ni2 H16 C16 N8 O8'
_cell_volume   593.67
_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
  Ni  Ni0  2  0.34  0.48  0.2  1.0
  H  H1  2  0.05  0.1  0.95  1.0
  H  H2  2  0.11  0.31  0.17  1.0
  H  H3  2  0.17  0.65  0.94  1.0
  H  H4  2  0.26  0.1  0.64  1.0
  H  H5  2  0.33  0.5  0.33  1.0
  H  H6  2  0.36  0.5  0.08  1.0
  H  H7  2  0.43  0.69  0.76  1.0
  H  H8  2  0.48  0.35  0.53  1.0
  C  C9  2  0.01  0.24  0.98  1.0
  C  C10  2  0.09  0.38  0.34  1.0
  C  C11  2  0.12  0.54  0.59  1.0
  C  C12  2  0.15  0.1  0.86  1.0
  C  C13  2  0.16  0.1  0.73  1.0
  C  C14  2  0.19  0.54  0.0  1.0
  C  C15  2  0.31  0.24  0.61  1.0
  C  C16  2  0.4  0.62  0.93  1.0
  N  N17  2  0.05  0.83  0.41  1.0
  N  N18  2  0.05  0.05  0.57  1.0
  N  N19  2  0.27  0.83  0.18  1.0
  N  N20  2  0.37  0.95  0.16  1.0
  O  O21  2  0.1  0.0  0.11  1.0
  O  O22  2  0.17  0.75  0.29  1.0
  O  O23  2  0.21  0.0  0.48  1.0
  O  O24  2  0.48  0.25  0.89  1.0

Ni Ni 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 N N N N N N N N O O O O O O O O