data_[Pd1S6I2]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9048]
_cell_length_b [7.6303]
_cell_length_c [8.0942]
_cell_angle_alpha [117.3668]
_cell_angle_beta [91.1340]
_cell_angle_gamma [96.3487]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pd(S3I)2]
_chemical_formula_sum '[Pd1 S6 I2]'
_cell_volume [266.5162]
_cell_formula_units_Z [1]
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  0.0000  0.0000  0.0000  1.0
  S  S1  2  0.0653  0.7676  0.2767  1.0
  S  S2  2  0.1046  0.2562  0.5051  1.0
  S  S3  2  0.1298  0.9946  0.7240  1.0
  I  I4  2  0.3933  0.3091  0.1507  1.0
]