data_[Ba8Tl8Pd4]
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 [C2/m]
_cell_length_a [12.8262]
_cell_length_b [4.5554]
_cell_length_c [12.8943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6164]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Tl2Pd]
_chemical_formula_sum '[Ba8 Tl8 Pd4]'
_cell_volume [695.4569]
_cell_formula_units_Z [4]
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  0.0019  0.0000  0.6597  1.0
  Ba  Ba1  4  0.1884  0.0000  0.1254  1.0
  Tl  Tl2  4  0.0302  0.5000  0.8854  1.0
  Tl  Tl3  4  0.1863  0.5000  0.5586  1.0
  Pd  Pd4  4  0.1824  0.5000  0.3195  1.0
]