data_[Li3Tl36In18]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.7115]
_cell_length_b [11.7115]
_cell_length_c [14.3112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li(Tl2In)6]
_chemical_formula_sum '[Li3 Tl36 In18]'
_cell_volume [1699.9411]
_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  3  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  18  0.0435  0.1838  0.8112  1.0
  Tl  Tl2  18  0.0685  0.8498  0.4125  1.0
  In  In3  18  0.0390  0.4479  0.7056  1.0
]