data_[Ba8Li12Sn20]
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 [12.3582]
_cell_length_b [13.5674]
_cell_length_c [6.7130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ba2Li3Sn5]
_chemical_formula_sum '[Ba8 Li12 Sn20]'
_cell_volume [1125.5544]
_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  0.2436  0.3726  0.5000  1.0
  Li  Li1  8  0.1281  0.3756  0.0000  1.0
  Li  Li2  4  0.0000  0.0000  0.2500  1.0
  Sn  Sn3  8  0.0000  0.2434  0.2500  1.0
  Sn  Sn4  8  0.1440  0.1163  0.5000  1.0
  Sn  Sn5  4  0.0000  0.5000  0.2500  1.0
]