data_[H4Pd16S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  Pd  2.2000  1.4000  0.8462
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.2517]
_cell_length_b [5.2517]
_cell_length_c [11.8511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [HPd4S]
_chemical_formula_sum '[H4 Pd16 S4]'
_cell_volume [326.8569]
_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
[
  Pd  Pd0  16  0.1603  0.2374  0.8251  1.0
  H  H1  4  0.0000  0.0000  0.5000  1.0
  S  S2  4  0.0000  0.0000  0.0000  1.0
]