data_[Hf12Sc4Al4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [9.5936]
_cell_length_b [8.3147]
_cell_length_c [5.6090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Hf3ScAl]
_chemical_formula_sum '[Hf12 Sc4 Al4]'
_cell_volume [447.4171]
_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
[
  Hf  Hf0  8  0.0653  0.1662  0.4658  1
  Hf  Hf1  4  0.2500  0.4715  0.6475  1
  Sc  Sc2  4  0.2500  0.3488  0.1277  1
  Al  Al3  4  0.0000  0.0000  0.9123  1
]