data_[Li4Ta4Al4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ta  1.5000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3288]
_cell_length_b [2.8789]
_cell_length_c [6.8860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5507]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiTaAl]
_chemical_formula_sum '[Li4 Ta4 Al4]'
_cell_volume [199.0614]
_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  0.1898  0.5000  0.6236  1
  Ta  Ta1  4  0.1357  0.5000  0.0283  1
  Al  Al2  4  0.0233  0.0000  0.3083  1
]