data_[Pd4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pd  2.2000  1.4000  0.8462
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2703]
_cell_length_b [12.2572]
_cell_length_c [6.6114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1277]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PdI3]
_chemical_formula_sum '[Pd4 I12]'
_cell_volume [563.0363]
_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  4  0.0000  0.1650  0.0000  1.0
  I  I1  8  0.2452  0.3222  0.2347  1.0
  I  I2  4  0.1821  0.0000  0.2687  1.0
]