data_[Ba12Tl6Pd2]
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 [P2_1/c]
_cell_length_a [8.5238]
_cell_length_b [9.4069]
_cell_length_c [13.4416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6Tl3Pd]
_chemical_formula_sum '[Ba12 Tl6 Pd2]'
_cell_volume [936.1599]
_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  4  0.0793  0.5546  0.7481  1.0
  Ba  Ba1  4  0.2179  0.1989  0.5730  1.0
  Ba  Ba2  4  0.3695  0.6568  0.5586  1.0
  Tl  Tl3  4  0.3124  0.6164  0.2573  1.0
  Tl  Tl4  2  0.5000  0.0000  0.5000  1.0
  Pd  Pd5  2  0.0000  0.0000  0.0000  1.0
]