data_[Li21Mg36Al3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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-3]
_cell_length_a [16.9343]
_cell_length_b [16.9343]
_cell_length_c [5.2931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li7Mg12Al]
_chemical_formula_sum '[Li21 Mg36 Al3]'
_cell_volume [1314.5284]
_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
[
  Li  Li0  18  0.0636  0.9036  0.8133  1
  Li  Li1  3  0.0000  0.0000  0.5000  1
  Mg  Mg2  18  0.0115  0.4201  0.5109  1
  Mg  Mg3  18  0.0990  0.8713  0.3164  1
  Al  Al4  3  0.0000  0.0000  0.0000  1
]