data_[Li96Tl24Sb40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [16.3083]
_cell_length_b [16.3083]
_cell_length_c [16.3083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Li12Tl3Sb5]
_chemical_formula_sum '[Li96 Tl24 Sb40]'
_cell_volume [4337.3310]
_cell_formula_units_Z [8]
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  96  0.0165  0.0804  0.8588  1
  Tl  Tl1  24  0.0000  0.2500  0.1250  1
  Sb  Sb2  24  0.0000  0.2500  0.3750  1
  Sb  Sb3  16  0.0000  0.0000  0.0000  1
]