data_[Ba4Li12Tl8]
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 [18.1294]
_cell_length_b [4.9413]
_cell_length_c [8.0761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8272]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaLi3Tl2]
_chemical_formula_sum '[Ba4 Li12 Tl8]'
_cell_volume [656.6225]
_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  0.1557  0.0000  0.0803  1.0
  Li  Li1  4  0.0134  0.0000  0.3537  1.0
  Li  Li2  4  0.0874  0.5000  0.6299  1.0
  Li  Li3  4  0.1909  0.5000  0.4525  1.0
  Tl  Tl4  4  0.0243  0.5000  0.2008  1.0
  Tl  Tl5  4  0.1723  0.0000  0.6425  1.0
]