data_[Ba6Li3Tl3I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.5262]
_cell_length_b [8.5262]
_cell_length_c [22.8591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ba2LiTlI6]
_chemical_formula_sum '[Ba6 Li3 Tl3 I18]'
_cell_volume [1439.1216]
_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
[
  Ba  Ba0  3  0.0000  0.0000  0.4796  1.0
  Ba  Ba1  3  0.0000  0.0000  0.9873  1.0
  Li  Li2  3  0.0000  0.0000  0.6744  1.0
  Tl  Tl3  3  0.0000  0.0000  0.1824  1.0
  I  I4  9  0.0127  0.3760  0.4147  1.0
  I  I5  9  0.0531  0.6787  0.2570  1.0
]