data_[H4Pd12S2]
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 [C2/m]
_cell_length_a [10.2019]
_cell_length_b [3.5269]
_cell_length_c [7.4128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1567]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H2Pd6S]
_chemical_formula_sum '[H4 Pd12 S2]'
_cell_volume [237.3155]
_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
[
  Pd  Pd0  4  0.0029  0.0000  0.1935  1.0
  H  H1  4  0.1399  0.0000  0.0869  1.0
  Pd  Pd2  4  0.1689  0.5000  0.5563  1.0
  Pd  Pd3  4  0.2004  0.5000  0.1124  1.0
  S  S4  2  0.0000  0.0000  0.5000  1.0
]