data_[Ba6Sr6Li45]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Li  0.9800  1.4500  0.9000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.9314]
_cell_length_b [10.9314]
_cell_length_c [16.0427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Sr2Li15]
_chemical_formula_sum '[Ba6 Sr6 Li45]'
_cell_volume [1660.2018]
_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  0.3573  1.0
  Sr  Sr1  6  0.0000  0.0000  0.1118  1.0
  Li  Li2  18  0.0000  0.3040  0.0000  1.0
  Li  Li3  18  0.0067  0.5034  0.1534  1.0
  Li  Li4  9  0.0000  0.5000  0.5000  1.0
]