data_[Ba2Tl12Pd8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [7.3355]
_cell_length_b [7.3355]
_cell_length_c [10.4166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Ba(Tl3Pd2)2]
_chemical_formula_sum '[Ba2 Tl12 Pd8]'
_cell_volume [560.5177]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  8  0.1819  0.8181  0.7053  1.0
  Tl  Tl2  4  0.0000  0.5000  0.0000  1.0
  Pd  Pd3  8  0.1668  0.1668  0.5759  1.0
]