data_[Ni4H48S8O36]
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
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6550]
_cell_length_b [17.2996]
_cell_length_c [8.6014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NiH12S2O9]
_chemical_formula_sum '[Ni4 H48 S8 O36]'
_cell_volume [1883.0884]
_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  0.0000  0.0000  0.0000  1
  H  H1  8  0.0660  0.5563  0.6726  1
  H  H2  8  0.1132  0.0430  0.7882  1
  H  H3  8  0.1516  0.7283  0.3778  1
  H  H4  8  0.1806  0.7284  0.6746  1
  H  H5  8  0.1917  0.6536  0.9781  1
  H  H6  8  0.2029  0.6325  0.9037  1
  S  S7  4  0.0706  0.2500  0.4903  1
  S  S8  4  0.1619  0.2500  0.6666  1
  O  O9  8  0.0290  0.2144  0.0172  1
  O  O10  8  0.0571  0.5910  0.5757  1
  O  O11  8  0.0741  0.5025  0.8219  1
  O  O12  8  0.1248  0.5635  0.4693  1
  O  O13  4  0.1222  0.2500  0.3370  1
]