data_[Hf4Al4Fe4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.6230]
_cell_length_b [4.3178]
_cell_length_c [6.6172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HfAlFe]
_chemical_formula_sum '[Hf4 Al4 Fe4]'
_cell_volume [189.2336]
_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  4  0.0265  0.7500  0.3050  1.0
  Al  Al1  4  0.2002  0.7500  0.8878  1.0
  Fe  Fe2  4  0.1584  0.2500  0.0515  1.0
]