data_[Ba18Ir3Pd6I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ir  2.2000  1.3500  0.7650
  Pd  2.2000  1.4000  0.8462
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.1140]
_cell_length_b [8.1140]
_cell_length_c [23.2476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ba6IrPd2I]
_chemical_formula_sum '[Ba18 Ir3 Pd6 I3]'
_cell_volume [1325.4828]
_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
[
  Ba  Ba0  9  0.0118  0.3413  0.4100  1
  Ba  Ba1  9  0.0183  0.6289  0.2551  1
  Pd  Pd2  3  0.0000  0.0000  0.4915  1
  Ir  Ir3  3  0.0000  0.0000  0.6710  1
  Pd  Pd4  3  0.0000  0.0000  0.9998  1
  I  I5  3  0.0000  0.0000  0.1811  1
]