data_[Fe12Pd4I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Pd  2.2000  1.4000  0.8462
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [18.9662]
_cell_length_b [10.4826]
_cell_length_c [14.0847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.1242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Fe3PdI9]
_chemical_formula_sum '[Fe12 Pd4 I36]'
_cell_volume [2172.3879]
_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
[
  Fe  Fe0  4  0.1057  0.1397  0.6606  1
  Fe  Fe1  4  0.4061  0.3824  0.3548  1
  Fe  Fe2  4  0.4715  0.0454  0.2043  1
  Pd  Pd3  4  0.2504  0.3139  0.4958  1
  I  I4  4  0.0583  0.8992  0.5830  1
  I  I5  4  0.1108  0.4730  0.4189  1
  I  I6  4  0.1746  0.1394  0.8803  1
  I  I7  4  0.2338  0.1969  0.6526  1
  I  I8  4  0.2651  0.4306  0.3377  1
  I  I9  4  0.3759  0.8501  0.7610  1
  I  I10  4  0.3765  0.1362  0.5491  1
  I  I11  4  0.4158  0.4649  0.7276  1
  I  I12  4  0.4732  0.1914  0.0522  1
]