data_[Li9Ac3Tl12]
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 [R-3m]
_cell_length_a [4.9006]
_cell_length_b [4.9006]
_cell_length_c [29.0932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3AcTl4]
_chemical_formula_sum '[Li9 Ac3 Tl12]'
_cell_volume [605.0805]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.7665  1
  Li  Li1  3  -0.0000  -0.0000  0.5000  1
  Ac  Ac2  3  0.0000  0.0000  0.0000  1
  Tl  Tl3  6  0.0000  0.0000  0.1272  1
  Tl  Tl4  6  0.0000  0.0000  0.3989  1
]