data_[Ba8Li20Sn12]
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
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [11.0236]
_cell_length_b [14.0206]
_cell_length_c [6.9555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ba2Li5Sn3]
_chemical_formula_sum '[Ba8 Li20 Sn12]'
_cell_volume [1075.0333]
_cell_formula_units_Z [4]
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  8  0.2338  0.3814  0.0000  1.0
  Li  Li1  8  0.0000  0.2129  0.2500  1.0
  Li  Li2  8  0.1511  0.1053  0.0000  1.0
  Li  Li3  4  0.0000  0.5000  0.2500  1.0
  Sn  Sn4  8  0.0996  0.3512  0.5000  1.0
  Sn  Sn5  4  0.0000  0.0000  0.2500  1.0
]