data_[Li2Sc2Al2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.7310]
_cell_length_b [4.7310]
_cell_length_c [5.9050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [LiScAl]
_chemical_formula_sum '[Li2 Sc2 Al2]'
_cell_volume [114.4635]
_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
[
  Li  Li0  1  0.0000  0.0000  0.5656  1.0
  Li  Li1  1  0.6667  0.3333  0.4048  1.0
  Sc  Sc2  1  0.0000  0.0000  0.0754  1.0
  Sc  Sc3  1  0.3333  0.6667  0.7440  1.0
  Al  Al4  1  0.3333  0.6667  0.2511  1.0
  Al  Al5  1  0.6667  0.3333  0.8960  1.0
]