data_[Ba2Li6In18]
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 [5.9862]
_cell_length_b [14.7252]
_cell_length_c [7.8987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5111]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba(LiIn3)3]
_chemical_formula_sum '[Ba2 Li6 In18]'
_cell_volume [647.7562]
_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  2  0.0000  0.0000  0.0000  1
  Li  Li1  4  0.2500  0.2500  0.0000  1
  Li  Li2  2  0.0000  0.5000  0.5000  1
  In  In3  8  0.0952  0.3869  0.2153  1
  In  In4  8  0.1757  0.1784  0.3416  1
  In  In5  2  0.0000  0.0000  0.5000  1
]