data_[Fe8Pd4I24]
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 [C2/c]
_cell_length_a [13.8359]
_cell_length_b [12.7130]
_cell_length_c [7.3629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6183]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Fe2PdI6]
_chemical_formula_sum '[Fe8 Pd4 I24]'
_cell_volume [1268.5750]
_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  8  0.1978  0.4147  0.8212  1.0
  Pd  Pd1  4  0.0000  0.0996  0.7500  1.0
  I  I2  8  0.1121  0.0740  0.1098  1.0
  I  I3  8  0.1279  0.2509  0.6428  1.0
  I  I4  8  0.1282  0.4195  0.1256  1.0
]