data_[Ba16Li2Tl4]
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 [21.7786]
_cell_length_b [6.0427]
_cell_length_c [8.6400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3809]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8LiTl2]
_chemical_formula_sum '[Ba16 Li2 Tl4]'
_cell_volume [1079.0317]
_cell_formula_units_Z [2]
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  0.0341  0.0000  0.7837  1
  Ba  Ba1  4  0.0995  0.5000  0.4596  1
  Ba  Ba2  4  0.1709  0.5000  0.9637  1
  Ba  Ba3  4  0.1998  0.0000  0.3087  1
  Li  Li4  2  0.0000  0.5000  0.0000  1
  Tl  Tl5  4  0.1847  0.0000  0.7033  1
]