data_[Ba6Li4Al18]
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
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.7300]
_cell_length_b [10.2702]
_cell_length_c [14.0084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba3Li2Al9]
_chemical_formula_sum '[Ba6 Li4 Al18]'
_cell_volume [680.5095]
_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  0.3056  1.0
  Ba  Ba1  2  0.0000  0.0000  0.0000  1.0
  Li  Li2  4  0.0000  0.1930  0.5000  1.0
  Al  Al3  8  0.0000  0.2739  0.1447  1.0
  Al  Al4  8  0.0000  0.3611  0.3361  1.0
  Al  Al5  2  0.0000  0.5000  0.0000  1.0
]