data_[Li12La4Tl4]
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 [Cmmm]
_cell_length_a [5.0463]
_cell_length_b [28.9753]
_cell_length_c [3.4709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Li3LaTl]
_chemical_formula_sum '[Li12 La4 Tl4]'
_cell_volume [507.5157]
_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  4  0.0000  0.0573  0.0000  1.0
  Li  Li1  4  0.0000  0.2756  0.0000  1.0
  Li  Li2  4  0.0000  0.4542  0.5000  1.0
  La  La3  4  0.0000  0.1671  0.5000  1.0
  Tl  Tl4  4  0.0000  0.3802  0.0000  1.0
]