data_[Ba6Li6In16]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.3901]
_cell_length_b [4.9791]
_cell_length_c [11.2877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.5847]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3Li3In8]
_chemical_formula_sum '[Ba6 Li6 In16]'
_cell_volume [819.0648]
_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  0.2004  0.5000  0.6992  1
  Ba  Ba1  2  0.0000  0.0000  0.0000  1
  Li  Li2  4  0.1658  0.5000  0.0126  1
  Li  Li3  2  0.0000  0.0000  0.5000  1
  In  In4  4  0.0034  0.5000  0.6931  1
  In  In5  4  0.1303  0.0000  0.8511  1
  In  In6  4  0.1401  0.0000  0.4200  1
  In  In7  4  0.1557  0.5000  0.2768  1
]