data_[Li4Sc4Al4]
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 [C2/m]
_cell_length_a [14.4354]
_cell_length_b [3.1514]
_cell_length_c [5.0578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2827]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiScAl]
_chemical_formula_sum '[Li4 Sc4 Al4]'
_cell_volume [229.7101]
_cell_formula_units_Z [4]
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  4  0.2367  0.0000  0.2736  1
  Sc  Sc1  4  0.0850  0.0000  0.8341  1
  Al  Al2  4  0.0808  0.5000  0.3487  1
]