data_[Ba3Li36Cd18]
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
  Cd  1.6900  1.5500  1.0900
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [12.2426]
_cell_length_b [12.2426]
_cell_length_c [10.0764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba(Li2Cd)6]
_chemical_formula_sum '[Ba3 Li36 Cd18]'
_cell_volume [1307.9365]
_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  0.0000  1.0
  Li  Li1  18  0.0000  0.3885  0.5000  1.0
  Li  Li2  18  0.0951  0.1902  0.3253  1.0
  Cd  Cd3  18  0.0395  0.5197  0.2539  1.0
]