data_[Li36Mg21Al3]
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 [10.7887]
_cell_length_b [10.7887]
_cell_length_c [12.1942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li12Mg7Al]
_chemical_formula_sum '[Li36 Mg21 Al3]'
_cell_volume [1229.1840]
_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  0.0416  0.4532  0.7077  1.0
  Li  Li1  18  0.0578  0.5949  0.0862  1.0
  Mg  Mg2  18  0.0480  0.1851  0.8024  1.0
  Mg  Mg3  3  0.0000  0.0000  0.5000  1.0
  Al  Al4  3  0.0000  0.0000  0.0000  1.0
]