data_[Ni4H72I24N24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.2022]
_cell_length_b [14.9899]
_cell_length_c [8.6318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4641]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiH18(IN)6]
_chemical_formula_sum '[Ni4 H72 I24 N24]'
_cell_volume [1927.7566]
_cell_formula_units_Z [4]
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  4  0.2500  0.2500  0.0000  1
  H  H1  8  0.0739  0.2921  0.9209  1
  H  H2  8  0.1208  0.3260  0.7755  1
  H  H3  8  0.1255  0.2118  0.1738  1
  H  H4  8  0.1296  0.3875  0.9353  1
  H  H5  8  0.1319  0.1398  0.8172  1
  H  H6  8  0.1854  0.0803  0.9668  1
  H  H7  8  0.2069  0.2661  0.2881  1
  H  H8  8  0.2185  0.1600  0.2543  1
  H  H9  8  0.2328  0.1023  0.8165  1
  I  I10  8  0.0556  0.1872  0.5014  1
  I  I11  8  0.1794  0.4262  0.4533  1
  I  I12  4  0.0000  0.0000  0.0000  1
  I  I13  4  0.0000  0.4308  0.2500  1
  N  N14  8  0.1303  0.3227  0.8965  1
  N  N15  8  0.1937  0.1296  0.8887  1
  N  N16  8  0.1943  0.2186  0.2005  1
]