data_[Ba12Al6Si6Pd36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Si  1.9000  1.1000  0.5400
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.4970]
_cell_length_b [6.4970]
_cell_length_c [35.1058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2AlSiPd6]
_chemical_formula_sum '[Ba12 Al6 Si6 Pd36]'
_cell_volume [1283.3006]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1103  1.0
  Ba  Ba1  6  0.0000  0.0000  0.2829  1.0
  Al  Al2  6  0.0000  0.0000  0.4228  1.0
  Si  Si3  3  -0.0000  -0.0000  0.5000  1.0
  Si  Si4  3  0.0000  0.0000  0.0000  1.0
  Pd  Pd5  18  0.0411  0.5205  0.8650  1.0
  Pd  Pd6  18  0.0484  0.5242  0.3029  1.0
]