data_[Na4Li4Tl12]
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 [Pnma]
_cell_length_a [6.0870]
_cell_length_b [10.5175]
_cell_length_c [8.6312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaLiTl3]
_chemical_formula_sum '[Na4 Li4 Tl12]'
_cell_volume [552.5721]
_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  0.2119  0.7500  0.1232  1
  Li  Li1  4  0.0000  0.0000  0.5000  1
  Tl  Tl2  8  0.0902  0.5148  0.8291  1
  Tl  Tl3  4  0.2112  0.7500  0.5853  1
]