data_[Ba18Sr36Li3]
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-3]
_cell_length_a [14.4620]
_cell_length_b [14.4620]
_cell_length_c [18.0154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba6Sr12Li]
_chemical_formula_sum '[Ba18 Sr36 Li3]'
_cell_volume [3263.0988]
_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  0.0374  0.4423  0.7067  1.0
  Sr  Sr1  18  0.0382  0.1838  0.8108  1.0
  Sr  Sr2  18  0.0640  0.8504  0.4121  1.0
  Li  Li3  3  0.0000  0.0000  0.0000  1.0
]