data_HfZr2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2Fe
_chemical_formula_sum   'Hf1 Zr2 Fe1'
_cell_volume   75.76
_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  0.36  0.36  0.36  1.0
  Zr  Zr2  1  0.68  0.68  0.68  1.0
  Zr  Zr3  1  0.04  0.04  0.04  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_HfZr2Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   11.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfZr2Fe
_chemical_formula_sum   'Hf3 Zr6 Fe3'
_cell_volume   227.29
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.64  1.0
  Zr  Zr1  3  0.0  0.0  0.32  1.0
  Zr  Zr2  3  0.0  0.0  0.96  1.0
  Fe  Fe3  3  0.0  0.0  -0.0  1.0

Hf Zr Zr Fe
Hf Zr Zr Fe 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - o o 0 1 o - o 0 1 o o - 1 3 o + + 1 3 + o + 1 3 + + o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o o o 
HfZr2Fe crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 11-coordinate geometry to four equivalent Zr(1), four equivalent Zr(2), and three equivalent Fe(1) atoms. There are three shorter (2.75 Å) and one longer (3.73 Å) Hf(1)-Zr(1) bond length. There are three shorter (2.75 Å) and one longer (3.73 Å) Hf(1)-Zr(2) bond length. All Hf(1)-Fe(1) bond lengths are 2.76 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 11-coordinate geometry to four equivalent Hf(1), three equivalent Zr(2), and four equivalent Fe(1) atoms. All Zr(1)-Zr(2) bond lengths are 2.76 Å. There are three shorter (2.75 Å) and one longer (3.73 Å) Zr(1)-Fe(1) bond length. In the second Zr site, Zr(2) is bonded in a single-bond geometry to four equivalent Hf(1), three equivalent Zr(1), and one Fe(1) atom. The Zr(2)-Fe(1) bond length is 0.44 Å. Fe(1) is bonded in a single-bond geometry to three equivalent Hf(1), one Zr(2), and four equivalent Zr(1) atoms.