data_[Ba9Li24In3]
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 [R3m]
_cell_length_a [6.2075]
_cell_length_b [6.2075]
_cell_length_c [31.8477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba3Li8In]
_chemical_formula_sum '[Ba9 Li24 In3]'
_cell_volume [1062.7782]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.3773  1.0
  Ba  Ba1  3  0.0000  0.0000  0.5082  1.0
  Ba  Ba2  3  0.0000  0.0000  0.9886  1.0
  Li  Li3  9  0.0082  0.5041  0.9326  1.0
  Li  Li4  9  0.0095  0.5048  0.4437  1.0
  Li  Li5  3  0.0000  0.0000  0.1902  1.0
  Li  Li6  3  0.0000  0.0000  0.6842  1.0
  In  In7  3  0.0000  0.0000  0.8725  1.0
]