data_[Na4Li8Tl40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [6.4442]
_cell_length_b [15.4568]
_cell_length_c [15.4704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Na(LiTl5)2]
_chemical_formula_sum '[Na4 Li8 Tl40]'
_cell_volume [1540.9490]
_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
[
  Na  Na0  4  0.0000  0.0000  0.0000  1.0
  Li  Li1  8  0.2500  0.0000  0.2500  1.0
  Tl  Tl2  16  0.0000  0.1045  0.3828  1.0
  Tl  Tl3  16  0.0000  0.1694  0.1781  1.0
  Tl  Tl4  8  0.2500  0.2500  0.0000  1.0
]