data_[H6Pd12S2]
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 [P2_1/m]
_cell_length_a [8.7015]
_cell_length_b [3.0496]
_cell_length_c [9.5538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H3Pd6S]
_chemical_formula_sum '[H6 Pd12 S2]'
_cell_volume [235.5903]
_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
[
  H  H0  2  0.0095  0.2500  0.1643  1.0
  H  H1  2  0.0584  0.2500  0.5893  1.0
  Pd  Pd2  2  0.0696  0.2500  0.7788  1.0
  Pd  Pd3  2  0.1518  0.7500  0.0487  1.0
  Pd  Pd4  2  0.1608  0.7500  0.5583  1.0
  Pd  Pd5  2  0.2382  0.2500  0.3325  1.0
  H  H6  2  0.3169  0.7500  0.4639  1.0
  Pd  Pd7  2  0.3710  0.7500  0.8826  1.0
  Pd  Pd8  2  0.4638  0.2500  0.6373  1.0
  S  S9  2  0.3866  0.2500  0.1587  1.0
]