The material structure described by HfFe2 is Cubic Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 12-coordinate geometry to three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. In the second Hf site, Hf(2) is bonded in a 12-coordinate geometry to three equivalent Fe(1), three equivalent Fe(2), and six equivalent Fe(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Hf(1), three equivalent Hf(2), three equivalent Fe(2), and three equivalent Fe(3) atoms to form a mixture of edge, corner, and face-sharing FeHf6Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Hf(2), four equivalent Hf(1), two equivalent Fe(1), and four equivalent Fe(2) atoms to form a mixture of edge, corner, and face-sharing FeHf6Fe6 cuboctahedra. In the third Fe site, Fe(3) is bonded to two equivalent Hf(1), four equivalent Hf(2), two equivalent Fe(1), and four equivalent Fe(3) atoms to form a mixture of edge, corner, and face-sharing FeHf6Fe6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.968
_cell_length_b   4.968
_cell_length_c   16.223
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   346.817
_cell_formula_units_Z   8
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  0.000  0.000  0.406  1.0
  Hf  Hf1  1  1.000  1.000  0.594  1.0
  Hf  Hf2  1  1.000  1.000  0.906  1.0
  Hf  Hf3  1  0.000  0.000  0.094  1.0
  Hf  Hf4  1  0.333  0.667  0.656  1.0
  Hf  Hf5  1  0.667  0.333  0.344  1.0
  Hf  Hf6  1  0.667  0.333  0.156  1.0
  Hf  Hf7  1  0.333  0.667  0.844  1.0
  Fe  Fe8  1  0.333  0.667  0.376  1.0
  Fe  Fe9  1  0.667  0.333  0.624  1.0
  Fe  Fe10  1  0.667  0.333  0.876  1.0
  Fe  Fe11  1  0.333  0.667  0.124  1.0
  Fe  Fe12  1  0.500  0.500  0.500  1.0
  Fe  Fe13  1  0.500  0.000  0.500  1.0
  Fe  Fe14  1  0.000  0.500  0.500  1.0
  Fe  Fe15  1  0.500  0.500  0.000  1.0
  Fe  Fe16  1  0.500  0.000  0.000  1.0
  Fe  Fe17  1  0.000  0.500  0.000  1.0
  Fe  Fe18  1  0.166  0.834  0.250  1.0
  Fe  Fe19  1  0.166  0.331  0.250  1.0
  Fe  Fe20  1  0.669  0.834  0.250  1.0
  Fe  Fe21  1  0.834  0.166  0.750  1.0
  Fe  Fe22  1  0.834  0.669  0.750  1.0
  Fe  Fe23  1  0.331  0.166  0.750  1.0
[/CIF]
.
The material structure described by HfFe2 is Cubic Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 12-coordinate geometry to three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. In the second Hf site, Hf(2) is bonded in a 12-coordinate geometry to three equivalent Fe(1), three equivalent Fe(2), and six equivalent Fe(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Hf(1), three equivalent Hf(2), three equivalent Fe(2), and three equivalent Fe(3) atoms to form a mixture of edge, corner, and face-sharing FeHf6Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Hf(2), four equivalent Hf(1), two equivalent Fe(1), and four equivalent Fe(2) atoms to form a mixture of edge, corner, and face-sharing FeHf6Fe6 cuboctahedra. In the third Fe site, Fe(3) is bonded to two equivalent Hf(1), four equivalent Hf(2), two equivalent Fe(1), and four equivalent Fe(3) atoms to form a mixture of edge, corner, and face-sharing FeHf6Fe6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.968
_cell_length_b   4.968
_cell_length_c   16.223
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   346.817
_cell_formula_units_Z   8
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  0.000  0.000  0.406  1.0
  Hf  Hf1  1  1.000  1.000  0.594  1.0
  Hf  Hf2  1  1.000  1.000  0.906  1.0
  Hf  Hf3  1  0.000  0.000  0.094  1.0
  Hf  Hf4  1  0.333  0.667  0.656  1.0
  Hf  Hf5  1  0.667  0.333  0.344  1.0
  Hf  Hf6  1  0.667  0.333  0.156  1.0
  Hf  Hf7  1  0.333  0.667  0.844  1.0
  Fe  Fe8  1  0.333  0.667  0.376  1.0
  Fe  Fe9  1  0.667  0.333  0.624  1.0
  Fe  Fe10  1  0.667  0.333  0.876  1.0
  Fe  Fe11  1  0.333  0.667  0.124  1.0
  Fe  Fe12  1  0.500  0.500  0.500  1.0
  Fe  Fe13  1  0.500  0.000  0.500  1.0
  Fe  Fe14  1  0.000  0.500  0.500  1.0
  Fe  Fe15  1  0.500  0.500  0.000  1.0
  Fe  Fe16  1  0.500  0.000  0.000  1.0
  Fe  Fe17  1  0.000  0.500  0.000  1.0
  Fe  Fe18  1  0.166  0.834  0.250  1.0
  Fe  Fe19  1  0.166  0.331  0.250  1.0
  Fe  Fe20  1  0.669  0.834  0.250  1.0
  Fe  Fe21  1  0.834  0.166  0.750  1.0
  Fe  Fe22  1  0.834  0.669  0.750  1.0
  Fe  Fe23  1  0.331  0.166  0.750  1.0
[/CIF]
.