data_[Ba9Na6Li21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Na  0.9300  1.8000  1.1600
  Li  0.9800  1.4500  0.9000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.6856]
_cell_length_b [6.6856]
_cell_length_c [31.7227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba3Na2Li7]
_chemical_formula_sum '[Ba9 Na6 Li21]'
_cell_volume [1227.9520]
_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  6  0.0000  0.0000  0.1423  1
  Ba  Ba1  3  0.0000  0.0000  0.0000  1
  Na  Na2  6  0.0000  0.0000  0.3318  1
  Li  Li3  18  0.0044  0.5022  0.0846  1
  Li  Li4  3  -0.0000  -0.0000  0.5000  1
]