data_[Ba12Li4Tl12]
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 [13.1932]
_cell_length_b [4.5637]
_cell_length_c [18.2840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0682]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3LiTl3]
_chemical_formula_sum '[Ba12 Li4 Tl12]'
_cell_volume [1063.0273]
_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  0.0053  0.5000  0.6114  1
  Ba  Ba1  4  0.1136  0.5000  0.9210  1
  Ba  Ba2  4  0.2249  0.5000  0.2289  1
  Li  Li3  4  0.2014  0.0000  0.3826  1
  Tl  Tl4  4  0.0136  0.0000  0.2362  1
  Tl  Tl5  4  0.1041  0.0000  0.0758  1
  Tl  Tl6  4  0.1883  0.0000  0.5397  1
]