data_[Pd3S3I3]
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 [Pm]
_cell_length_a [6.2000]
_cell_length_b [21.2966]
_cell_length_c [6.2657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4641]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [PdSI]
_chemical_formula_sum '[Pd3 S3 I3]'
_cell_volume [826.5622]
_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  2  0.9549  0.4343  0.4888  1
  Pd  Pd1  1  0.5766  0.5000  0.5117  1
  S  S2  2  0.3051  0.4204  0.3910  1
  S  S3  1  0.3435  0.5000  0.2036  1
  I  I4  2  0.8413  0.3522  0.2042  1
  I  I5  1  0.8672  0.5000  0.8391  1
]