data_[Hf1Ti3Fe2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.9986]
_cell_length_b [2.9986]
_cell_length_c [10.0378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HfTi3Fe2]
_chemical_formula_sum '[Hf1 Ti3 Fe2]'
_cell_volume [90.2537]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.5000  1
  Ti  Ti1  2  0.0000  0.0000  0.2916  1
  Ti  Ti2  1  0.0000  0.0000  0.0000  1
  Fe  Fe3  2  0.5000  0.5000  0.1466  1
]