data_[Pd6S9]
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 [P1]
_cell_length_a [7.6490]
_cell_length_b [8.4298]
_cell_length_c [19.9453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [113.0513]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pd2S3]
_chemical_formula_sum '[Pd6 S9]'
_cell_volume [1183.3777]
_cell_formula_units_Z [3]
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  1  0.0890  0.2590  0.4689  1
  Pd  Pd1  1  0.2109  0.7164  0.5276  1
  Pd  Pd2  1  0.2932  0.0499  0.4797  1
  Pd  Pd3  1  0.5254  0.7182  0.4682  1
  Pd  Pd4  1  0.8377  0.9049  0.5481  1
  Pd  Pd5  1  0.8773  0.9231  0.4128  1
  S  S6  1  0.0790  0.0274  0.6275  1
  S  S7  1  0.1714  0.1069  0.3795  1
  S  S8  1  0.1902  0.4518  0.5607  1
  S  S9  1  0.3008  0.9790  0.5920  1
  S  S10  1  0.4063  0.4293  0.5074  1
  S  S11  1  0.5597  0.9985  0.4471  1
  S  S12  1  0.7768  0.1451  0.5153  1
  S  S13  1  0.8033  0.6400  0.4328  1
  S  S14  1  0.8791  0.6506  0.5324  1
]