data_[K6Ba3Li3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3796]
_cell_length_b [4.3796]
_cell_length_c [41.6179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [K2BaLi]
_chemical_formula_sum '[K6 Ba3 Li3]'
_cell_volume [691.3237]
_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
[
  K  K0  3  0.0000  0.0000  0.7391  1
  K  K1  3  0.0000  0.0000  0.9275  1
  Ba  Ba2  3  0.0000  0.0000  0.5000  1
  Li  Li3  3  0.0000  0.0000  0.3333  1
]