data_[Pd12S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pd  2.2000  1.4000  0.8462
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.6559]
_cell_length_b [5.8219]
_cell_length_c [5.6234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pd3S2]
_chemical_formula_sum '[Pd12 S8]'
_cell_volume [337.2272]
_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  8  0.1303  0.4549  0.7469  1.0
  Pd  Pd1  4  0.0000  0.1177  0.2500  1.0
  S  S2  8  0.1473  0.1834  0.0774  1.0
]