data_[Hf10Zr2Fe12]
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 [Cmmm]
_cell_length_a [4.4455]
_cell_length_b [13.3343]
_cell_length_c [6.2702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Hf5ZrFe6]
_chemical_formula_sum '[Hf10 Zr2 Fe12]'
_cell_volume [371.6826]
_cell_formula_units_Z [2]
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  0.3326  0.0000  1
  Hf  Hf1  4  0.0000  0.3334  0.5000  1
  Hf  Hf2  2  0.0000  0.0000  0.5000  1
  Zr  Zr3  2  0.0000  0.0000  0.0000  1
  Fe  Fe4  8  0.0000  0.1674  0.2509  1
  Fe  Fe5  4  0.0000  0.5000  0.2516  1
]