data_[Hf4Zr8Fe4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Zr  1.3300  1.5500  0.8600
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.2613]
_cell_length_b [10.7950]
_cell_length_c [9.0360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [HfZr2Fe]
_chemical_formula_sum '[Hf4 Zr8 Fe4]'
_cell_volume [318.1183]
_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  0.0000  0.0806  0.7500  1.0
  Zr  Zr1  8  0.0000  0.3637  0.5581  1.0
  Fe  Fe2  4  0.0000  0.2309  0.2500  1.0
]