data_[Ba18Li3I36]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.0703]
_cell_length_b [15.0703]
_cell_length_c [13.9467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba6LiI12]
_chemical_formula_sum '[Ba18 Li3 I36]'
_cell_volume [2743.1165]
_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  18  0.0518  0.4451  0.3161  1.0
  Li  Li1  3  0.0000  0.0000  0.0000  1.0
  I  I2  18  0.0385  0.2182  0.3970  1.0
  I  I3  18  0.0496  0.1926  0.8847  1.0
]