data_[Ba6Li6Sn16]
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 [Immm]
_cell_length_a [4.7729]
_cell_length_b [11.9657]
_cell_length_c [14.6162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba3Li3Sn8]
_chemical_formula_sum '[Ba6 Li6 Sn16]'
_cell_volume [834.7584]
_cell_formula_units_Z [2]
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  4  0.0000  0.0000  0.2108  1.0
  Ba  Ba1  2  0.0000  0.0000  0.5000  1.0
  Li  Li2  4  0.0000  0.1838  0.0000  1.0
  Li  Li3  2  0.0000  0.5000  0.5000  1.0
  Sn  Sn4  8  0.0000  0.3061  0.3681  1.0
  Sn  Sn5  8  0.0000  0.3455  0.1485  1.0
]