data_[Ba18Ir3Pd6Au3]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.9746]
_cell_length_b [7.9746]
_cell_length_c [22.5936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ba6IrPd2Au]
_chemical_formula_sum '[Ba18 Ir3 Pd6 Au3]'
_cell_volume [1244.3347]
_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  0.0124  0.3404  0.9193  1.0
  Ba  Ba1  9  0.0286  0.6765  0.0791  1.0
  Ir  Ir2  3  0.0000  0.0000  0.3297  1.0
  Pd  Pd3  3  0.0000  0.0000  0.5059  1.0
  Pd  Pd4  3  0.0000  0.0000  0.9995  1.0
  Au  Au5  3  0.0000  0.0000  0.8285  1.0
]