data_[Ni2H36C20S12]
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
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8769]
_cell_length_b [13.7396]
_cell_length_c [10.5203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH18(C5S3)2]
_chemical_formula_sum '[Ni2 H36 C20 S12]'
_cell_volume [823.7923]
_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  2  0.0000  0.0000  0.5000  1
  H  H1  4  0.0135  0.5966  0.5530  1
  H  H2  4  0.0405  0.2464  0.8024  1
  H  H3  4  0.0544  0.1759  0.0847  1
  H  H4  4  0.1147  0.1797  0.4451  1
  H  H5  4  0.2183  0.0668  0.0860  1
  H  H6  4  0.3129  0.1888  0.3421  1
  H  H7  4  0.3598  0.7404  0.9654  1
  H  H8  4  0.3989  0.6583  0.3658  1
  H  H9  4  0.4471  0.2312  0.6401  1
  C  C10  4  0.1308  0.1267  0.0237  1
  C  C11  4  0.1867  0.2299  0.3827  1
  C  C12  4  0.2581  0.0599  0.7345  1
  C  C13  4  0.3035  0.1846  0.9663  1
  C  C14  4  0.4880  0.7193  0.4252  1
  S  S15  4  0.0371  0.5746  0.8208  1
  S  S16  4  0.3600  0.5088  0.1244  1
  S  S17  4  0.4541  0.1034  0.8699  1
]