data_[Ba12Li4Tl4]
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 [C2/m]
_cell_length_a [19.2478]
_cell_length_b [4.6727]
_cell_length_c [10.7139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6708]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3LiTl]
_chemical_formula_sum '[Ba12 Li4 Tl4]'
_cell_volume [963.5263]
_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  0.0581  0.0000  0.8229  1.0
  Ba  Ba1  4  0.0945  0.5000  0.4151  1.0
  Ba  Ba2  4  0.2299  0.0000  0.1688  1.0
  Li  Li3  4  0.2176  0.0000  0.5655  1.0
  Tl  Tl4  4  0.0878  0.5000  0.0755  1.0
]