data_[Li4Hf4Al4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Hf  1.3000  1.5500  0.8500
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.1388]
_cell_length_b [3.1268]
_cell_length_c [7.6745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5798]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiHfAl]
_chemical_formula_sum '[Li4 Hf4 Al4]'
_cell_volume [220.0721]
_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  2  0.1647  0.5000  0.6236  1
  Li  Li1  2  0.1850  0.5000  0.9700  1
  Hf  Hf2  2  0.2148  0.0000  0.3254  1
  Hf  Hf3  2  0.4403  0.0000  0.0085  1
  Al  Al4  2  0.4423  0.5000  0.3235  1
  Al  Al5  2  0.4517  0.5000  0.6885  1
]