data_[Ba6Li9Mg3Al36]
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
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.8210]
_cell_length_b [6.8210]
_cell_length_c [30.8711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Li3MgAl12]
_chemical_formula_sum '[Ba6 Li9 Mg3 Al36]'
_cell_volume [1243.8883]
_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  6  0.0000  0.0000  0.3526  1
  Li  Li1  9  0.0000  0.5000  0.5000  1
  Mg  Mg2  3  0.0000  0.0000  0.0000  1
  Al  Al3  18  0.0614  0.5307  0.5888  1
  Al  Al4  18  0.0725  0.5362  0.1214  1
]