data_[Ba4Li8Tl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.1628]
_cell_length_b [5.1628]
_cell_length_c [21.6684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba(LiTl)2]
_chemical_formula_sum '[Ba4 Li8 Tl8]'
_cell_volume [577.5678]
_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  0.0000  0.0000  0.3707  1.0
  Li  Li1  4  0.0000  0.0000  0.0657  1.0
  Li  Li2  4  0.0000  0.5000  0.2500  1.0
  Tl  Tl3  4  0.0000  0.0000  0.1953  1.0
  Tl  Tl4  4  0.0000  0.5000  0.0000  1.0
]