data_[Pd8S4I8]
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 [Cmmm]
_cell_length_a [5.4971]
_cell_length_b [12.8869]
_cell_length_c [20.4954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Pd2SI2]
_chemical_formula_sum '[Pd8 S4 I8]'
_cell_volume [1451.9062]
_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  0.2439  0.5000  0.4302  1
  S  S1  4  0.0000  0.3908  0.5000  1
  I  I2  8  0.0000  0.1451  0.3659  1
]