data_[Li12Ac8Tl20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ac  1.1000  1.9500  1.2600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [11.3553]
_cell_length_b [13.7240]
_cell_length_c [6.9023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Li3Ac2Tl5]
_chemical_formula_sum '[Li12 Ac8 Tl20]'
_cell_volume [1075.6618]
_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  0.1062  0.3710  0.0000  1
  Li  Li1  4  0.0000  0.0000  0.2500  1
  Ac  Ac2  8  0.2410  0.3654  0.5000  1
  Tl  Tl3  8  0.0000  0.2374  0.2500  1
  Tl  Tl4  8  0.1604  0.1027  0.5000  1
  Tl  Tl5  4  0.0000  0.5000  0.2500  1
]