data_[Li12La8Tl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  La  1.1000  1.9500  1.1720
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.8403]
_cell_length_b [16.5673]
_cell_length_c [8.0983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li3(LaTl2)2]
_chemical_formula_sum '[Li12 La8 Tl16]'
_cell_volume [917.7401]
_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
[
  Li  Li0  8  0.2500  0.2248  0.2500  1.0
  Li  Li1  4  0.0000  0.0000  0.0000  1.0
  La  La2  8  0.0000  0.1186  0.5744  1.0
  Tl  Tl3  8  0.0000  0.1731  0.9762  1.0
  Tl  Tl4  8  0.2500  0.0444  0.2500  1.0
]