data_Hf2ZrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.09
_cell_length_b   9.09
_cell_length_c   9.09
_cell_angle_alpha   20.33
_cell_angle_beta   20.33
_cell_angle_gamma   20.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZrFe
_chemical_formula_sum   'Hf2 Zr1 Fe1'
_cell_volume   79.39
_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  Hf1  1  0.0  0.0  0.32  1.0
  Hf  Hf2  1  0.0  0.0  0.02  1.0
  Zr  Zr3  1  0.0  0.0  0.73  1.0
  Fe  Fe0  1  0.0  0.0  0.69  1.0

data_Hf2ZrFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.56
_cell_length_b   3.21
_cell_length_c   9.09
_cell_angle_alpha   90.0
_cell_angle_beta   101.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2ZrFe
_chemical_formula_sum   'Hf4 Zr2 Fe2'
_cell_volume   158.78
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.68  1.0
  Hf  Hf1  2  0.0  0.0  0.98  1.0
  Zr  Zr2  2  0.0  0.0  0.27  1.0
  Fe  Fe3  2  0.0  0.0  0.31  1.0

Hf Hf Zr Fe
Hf2ZrFe crystallizes in the monoclinic Cm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 8-coordinate geometry to one Hf(2), six equivalent Hf(1), and one Fe(1) atom. The Hf(1)-Hf(2) bond length is 2.70 Å. All Hf(1)-Hf(1) bond lengths are 3.21 Å. The Hf(1)-Fe(1) bond length is 3.39 Å. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to one Hf(1) and one Zr(1) atom. The Hf(2)-Zr(1) bond length is 2.59 Å. Zr(1) is bonded in a single-bond geometry to one Hf(2) and one Fe(1) atom. The Zr(1)-Fe(1) bond length is 0.41 Å. Fe(1) is bonded in a single-bond geometry to one Hf(1) and one Zr(1) atom.