The crystal structure described by Hf(Fe0.5Al0.5)2 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Hf(2), three equivalent Fe(1), four equivalent Fe(2), one Al(3), two equivalent Al(1), and two equivalent Al(2) atoms. In the second Hf site, Hf(2) is bonded in a 12-coordinate geometry to three equivalent Hf(1), two equivalent Fe(2), three equivalent Fe(1), one Al(1), two equivalent Al(3), and four equivalent Al(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Hf(1), three equivalent Hf(2), two equivalent Fe(2), one Al(1), one Al(3), and two equivalent Al(2) atoms to form FeHf6Al4Fe2 cuboctahedra that share corners with two equivalent Al(3)Hf6Al4Fe2 cuboctahedra, corners with two equivalent Al(1)Hf6Fe6 cuboctahedra, corners with four equivalent Fe(2)Hf6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Hf6Al4Fe2 cuboctahedra, edges with six equivalent Fe(1)Hf6Al4Fe2 cuboctahedra, faces with two equivalent Fe(1)Hf6Al4Fe2 cuboctahedra, faces with three equivalent Al(3)Hf6Al4Fe2 cuboctahedra, faces with three equivalent Al(1)Hf6Fe6 cuboctahedra, faces with six equivalent Fe(2)Hf6Al2Fe4 cuboctahedra, and faces with six equivalent Al(2)Hf6Al4Fe2 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Hf(2), four equivalent Hf(1), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Al(1) atoms to form FeHf6Al2Fe4 cuboctahedra that share corners with four equivalent Fe(2)Hf6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Hf6Al4Fe2 cuboctahedra, corners with four equivalent Al(3)Hf6Al4Fe2 cuboctahedra, corners with six equivalent Al(2)Hf6Al4Fe2 cuboctahedra, edges with two equivalent Fe(2)Hf6Al2Fe4 cuboctahedra, edges with four equivalent Al(2)Hf6Al4Fe2 cuboctahedra, faces with two equivalent Al(2)Hf6Al4Fe2 cuboctahedra, faces with two equivalent Al(3)Hf6Al4Fe2 cuboctahedra, faces with four equivalent Fe(2)Hf6Al2Fe4 cuboctahedra, faces with four equivalent Al(1)Hf6Fe6 cuboctahedra, and faces with six equivalent Fe(1)Hf6Al4Fe2 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent Hf(2), four equivalent Hf(1), two equivalent Fe(1), and four equivalent Fe(2) atoms to form AlHf6Fe6 cuboctahedra that share corners with two equivalent Al(3)Hf6Al4Fe2 cuboctahedra, corners with four equivalent Fe(1)Hf6Al4Fe2 cuboctahedra, corners with four equivalent Al(1)Hf6Fe6 cuboctahedra, corners with eight equivalent Al(2)Hf6Al4Fe2 cuboctahedra, edges with two equivalent Al(1)Hf6Fe6 cuboctahedra, edges with four equivalent Al(3)Hf6Al4Fe2 cuboctahedra, faces with four equivalent Al(2)Hf6Al4Fe2 cuboctahedra, faces with six equivalent Fe(1)Hf6Al4Fe2 cuboctahedra, and faces with eight equivalent Fe(2)Hf6Al2Fe4 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Hf(1), four equivalent Hf(2), two equivalent Fe(1), two equivalent Al(2), and two equivalent Al(3) atoms to form AlHf6Al4Fe2 cuboctahedra that share corners with four equivalent Fe(1)Hf6Al4Fe2 cuboctahedra, corners with four equivalent Al(2)Hf6Al4Fe2 cuboctahedra, corners with four equivalent Al(1)Hf6Fe6 cuboctahedra, corners with six equivalent Fe(2)Hf6Al2Fe4 cuboctahedra, edges with two equivalent Al(2)Hf6Al4Fe2 cuboctahedra, edges with four equivalent Fe(2)Hf6Al2Fe4 cuboctahedra, faces with two equivalent Fe(2)Hf6Al2Fe4 cuboctahedra, faces with two equivalent Al(1)Hf6Fe6 cuboctahedra, faces with four equivalent Al(2)Hf6Al4Fe2 cuboctahedra, faces with four equivalent Al(3)Hf6Al4Fe2 cuboctahedra, and faces with six equivalent Fe(1)Hf6Al4Fe2 cuboctahedra. In the third Al site, Al(3) is bonded to two equivalent Hf(1), four equivalent Hf(2), two equivalent Fe(1), and four equivalent Al(2) atoms to form AlHf6Al4Fe2 cuboctahedra that share corners with two equivalent Al(1)Hf6Fe6 cuboctahedra, corners with four equivalent Fe(1)Hf6Al4Fe2 cuboctahedra, corners with four equivalent Al(3)Hf6Al4Fe2 cuboctahedra, corners with eight equivalent Fe(2)Hf6Al2Fe4 cuboctahedra, edges with two equivalent Al(3)Hf6Al4Fe2 cuboctahedra, edges with four equivalent Al(1)Hf6Fe6 cuboctahedra, faces with four equivalent Fe(2)Hf6Al2Fe4 cuboctahedra, faces with six equivalent Fe(1)Hf6Al4Fe2 cuboctahedra, and faces with eight equivalent Al(2)Hf6Al4Fe2 cuboctahedra. is represented by the CIF card [CIF]
data_HfAlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.109
_cell_length_b   5.109
_cell_length_c   8.279
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.289
_symmetry_Int_Tables_number   1
_cell_volume   186.589
_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  1  0.333  0.667  0.182  1.0
  Hf  Hf1  1  0.663  0.337  0.295  1.0
  Hf  Hf2  1  0.663  0.337  0.705  1.0
  Hf  Hf3  1  0.333  0.667  0.818  1.0
  Al  Al4  1  0.833  0.167  0.000  1.0
  Al  Al5  1  0.166  0.331  0.500  1.0
  Al  Al6  1  0.669  0.834  0.500  1.0
  Al  Al7  1  0.166  0.834  0.500  1.0
  Fe  Fe8  1  0.003  0.997  0.245  1.0
  Fe  Fe9  1  0.003  0.997  0.755  1.0
  Fe  Fe10  1  0.835  0.666  0.000  1.0
  Fe  Fe11  1  0.334  0.165  0.000  1.0
[/CIF]
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The crystal structure described by Hf(Fe0.5Al0.5)2 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Hf(2), three equivalent Fe(1), four equivalent Fe(2), one Al(3), two equivalent Al(1), and two equivalent Al(2) atoms. In the second Hf site, Hf(2) is bonded in a 12-coordinate geometry to three equivalent Hf(1), two equivalent Fe(2), three equivalent Fe(1), one Al(1), two equivalent Al(3), and four equivalent Al(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Hf(1), three equivalent Hf(2), two equivalent Fe(2), one Al(1), one Al(3), and two equivalent Al(2) atoms to form FeHf6Al4Fe2 cuboctahedra that share corners with two equivalent Al(3)Hf6Al4Fe2 cuboctahedra, corners with two equivalent Al(1)Hf6Fe6 cuboctahedra, corners with four equivalent Fe(2)Hf6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Hf6Al4Fe2 cuboctahedra, edges with six equivalent Fe(1)Hf6Al4Fe2 cuboctahedra, faces with two equivalent Fe(1)Hf6Al4Fe2 cuboctahedra, faces with three equivalent Al(3)Hf6Al4Fe2 cuboctahedra, faces with three equivalent Al(1)Hf6Fe6 cuboctahedra, faces with six equivalent Fe(2)Hf6Al2Fe4 cuboctahedra, and faces with six equivalent Al(2)Hf6Al4Fe2 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Hf(2), four equivalent Hf(1), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Al(1) atoms to form FeHf6Al2Fe4 cuboctahedra that share corners with four equivalent Fe(2)Hf6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Hf6Al4Fe2 cuboctahedra, corners with four equivalent Al(3)Hf6Al4Fe2 cuboctahedra, corners with six equivalent Al(2)Hf6Al4Fe2 cuboctahedra, edges with two equivalent Fe(2)Hf6Al2Fe4 cuboctahedra, edges with four equivalent Al(2)Hf6Al4Fe2 cuboctahedra, faces with two equivalent Al(2)Hf6Al4Fe2 cuboctahedra, faces with two equivalent Al(3)Hf6Al4Fe2 cuboctahedra, faces with four equivalent Fe(2)Hf6Al2Fe4 cuboctahedra, faces with four equivalent Al(1)Hf6Fe6 cuboctahedra, and faces with six equivalent Fe(1)Hf6Al4Fe2 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent Hf(2), four equivalent Hf(1), two equivalent Fe(1), and four equivalent Fe(2) atoms to form AlHf6Fe6 cuboctahedra that share corners with two equivalent Al(3)Hf6Al4Fe2 cuboctahedra, corners with four equivalent Fe(1)Hf6Al4Fe2 cuboctahedra, corners with four equivalent Al(1)Hf6Fe6 cuboctahedra, corners with eight equivalent Al(2)Hf6Al4Fe2 cuboctahedra, edges with two equivalent Al(1)Hf6Fe6 cuboctahedra, edges with four equivalent Al(3)Hf6Al4Fe2 cuboctahedra, faces with four equivalent Al(2)Hf6Al4Fe2 cuboctahedra, faces with six equivalent Fe(1)Hf6Al4Fe2 cuboctahedra, and faces with eight equivalent Fe(2)Hf6Al2Fe4 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Hf(1), four equivalent Hf(2), two equivalent Fe(1), two equivalent Al(2), and two equivalent Al(3) atoms to form AlHf6Al4Fe2 cuboctahedra that share corners with four equivalent Fe(1)Hf6Al4Fe2 cuboctahedra, corners with four equivalent Al(2)Hf6Al4Fe2 cuboctahedra, corners with four equivalent Al(1)Hf6Fe6 cuboctahedra, corners with six equivalent Fe(2)Hf6Al2Fe4 cuboctahedra, edges with two equivalent Al(2)Hf6Al4Fe2 cuboctahedra, edges with four equivalent Fe(2)Hf6Al2Fe4 cuboctahedra, faces with two equivalent Fe(2)Hf6Al2Fe4 cuboctahedra, faces with two equivalent Al(1)Hf6Fe6 cuboctahedra, faces with four equivalent Al(2)Hf6Al4Fe2 cuboctahedra, faces with four equivalent Al(3)Hf6Al4Fe2 cuboctahedra, and faces with six equivalent Fe(1)Hf6Al4Fe2 cuboctahedra. In the third Al site, Al(3) is bonded to two equivalent Hf(1), four equivalent Hf(2), two equivalent Fe(1), and four equivalent Al(2) atoms to form AlHf6Al4Fe2 cuboctahedra that share corners with two equivalent Al(1)Hf6Fe6 cuboctahedra, corners with four equivalent Fe(1)Hf6Al4Fe2 cuboctahedra, corners with four equivalent Al(3)Hf6Al4Fe2 cuboctahedra, corners with eight equivalent Fe(2)Hf6Al2Fe4 cuboctahedra, edges with two equivalent Al(3)Hf6Al4Fe2 cuboctahedra, edges with four equivalent Al(1)Hf6Fe6 cuboctahedra, faces with four equivalent Fe(2)Hf6Al2Fe4 cuboctahedra, faces with six equivalent Fe(1)Hf6Al4Fe2 cuboctahedra, and faces with eight equivalent Al(2)Hf6Al4Fe2 cuboctahedra. is represented by the CIF card [CIF]
data_HfAlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.109
_cell_length_b   5.109
_cell_length_c   8.279
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.289
_symmetry_Int_Tables_number   1
_cell_volume   186.589
_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  1  0.333  0.667  0.182  1.0
  Hf  Hf1  1  0.663  0.337  0.295  1.0
  Hf  Hf2  1  0.663  0.337  0.705  1.0
  Hf  Hf3  1  0.333  0.667  0.818  1.0
  Al  Al4  1  0.833  0.167  0.000  1.0
  Al  Al5  1  0.166  0.331  0.500  1.0
  Al  Al6  1  0.669  0.834  0.500  1.0
  Al  Al7  1  0.166  0.834  0.500  1.0
  Fe  Fe8  1  0.003  0.997  0.245  1.0
  Fe  Fe9  1  0.003  0.997  0.755  1.0
  Fe  Fe10  1  0.835  0.666  0.000  1.0
  Fe  Fe11  1  0.334  0.165  0.000  1.0
[/CIF]
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