The material structure described by AlFeZr crystallizes in the monoclinic Pm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 12-coordinate geometry to three equivalent Zr(2), one Fe(2), one Fe(3), one Fe(4), two equivalent Fe(1), two equivalent Al(2), two equivalent Al(3), and three equivalent Al(1) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Fe(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Fe(4), one Al(2), one Al(3), and three equivalent Al(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms to form FeZr6Al6 cuboctahedra that share corners with two equivalent Fe(4)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Fe(2)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Fe(3)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Zr6Al6 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Fe4 cuboctahedra, edges with two equivalent Fe(1)Zr6Al6 cuboctahedra, edges with four equivalent Fe(4)Zr6Al2Fe4 cuboctahedra, faces with two equivalent Fe(2)Zr6Al2Fe4 cuboctahedra, faces with two equivalent Fe(3)Zr6Al2Fe4 cuboctahedra, faces with four equivalent Al(2)Zr6Al4Fe2 cuboctahedra, faces with four equivalent Al(3)Zr6Al4Fe2 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2Fe4 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent Fe(3), two equivalent Fe(4), and two equivalent Al(1) atoms to form distorted FeZr6Al2Fe4 cuboctahedra that share corners with two equivalent Al(2)Zr6Al4Fe2 cuboctahedra, corners with four equivalent Fe(2)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Zr6Al6 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Al(3)Zr6Al4Fe2 cuboctahedra, edges with two equivalent Fe(2)Zr6Al2Fe4 cuboctahedra, edges with four equivalent Al(2)Zr6Al4Fe2 cuboctahedra, faces with two equivalent Fe(1)Zr6Al6 cuboctahedra, faces with two equivalent Al(3)Zr6Al4Fe2 cuboctahedra, faces with four equivalent Fe(3)Zr6Al2Fe4 cuboctahedra, faces with four equivalent Fe(4)Zr6Al2Fe4 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2Fe4 cuboctahedra. In the third Fe site, Fe(3) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent Fe(2), two equivalent Fe(4), and two equivalent Al(1) atoms to form distorted FeZr6Al2Fe4 cuboctahedra that share corners with two equivalent Al(3)Zr6Al4Fe2 cuboctahedra, corners with four equivalent Fe(3)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Zr6Al6 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Zr6Al4Fe2 cuboctahedra, edges with two equivalent Fe(3)Zr6Al2Fe4 cuboctahedra, edges with four equivalent Al(3)Zr6Al4Fe2 cuboctahedra, faces with two equivalent Fe(1)Zr6Al6 cuboctahedra, faces with two equivalent Al(2)Zr6Al4Fe2 cuboctahedra, faces with four equivalent Fe(2)Zr6Al2Fe4 cuboctahedra, faces with four equivalent Fe(4)Zr6Al2Fe4 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2Fe4 cuboctahedra. In the fourth Fe site, Fe(4) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Al(1) atoms to form distorted FeZr6Al2Fe4 cuboctahedra that share corners with two equivalent Fe(1)Zr6Al6 cuboctahedra, corners with four equivalent Fe(4)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Zr6Al4Fe2 cuboctahedra, corners with four equivalent Al(3)Zr6Al4Fe2 cuboctahedra, edges with two equivalent Fe(4)Zr6Al2Fe4 cuboctahedra, edges with four equivalent Fe(1)Zr6Al6 cuboctahedra, faces with two equivalent Al(2)Zr6Al4Fe2 cuboctahedra, faces with two equivalent Al(3)Zr6Al4Fe2 cuboctahedra, faces with four equivalent Fe(2)Zr6Al2Fe4 cuboctahedra, faces with four equivalent Fe(3)Zr6Al2Fe4 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2Fe4 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent Zr(1), three equivalent Zr(2), one Fe(1), one Fe(2), one Fe(3), one Fe(4), one Al(2), and one Al(3) atom to form distorted AlZr6Al2Fe4 cuboctahedra that share corners with two equivalent Fe(2)Zr6Al2Fe4 cuboctahedra, corners with two equivalent Fe(3)Zr6Al2Fe4 cuboctahedra, corners with two equivalent Fe(4)Zr6Al2Fe4 cuboctahedra, corners with two equivalent Fe(1)Zr6Al6 cuboctahedra, corners with two equivalent Al(2)Zr6Al4Fe2 cuboctahedra, corners with two equivalent Al(3)Zr6Al4Fe2 cuboctahedra, edges with six equivalent Al(1)Zr6Al2Fe4 cuboctahedra, faces with two equivalent Al(1)Zr6Al2Fe4 cuboctahedra, faces with three equivalent Fe(2)Zr6Al2Fe4 cuboctahedra, faces with three equivalent Fe(3)Zr6Al2Fe4 cuboctahedra, faces with three equivalent Fe(4)Zr6Al2Fe4 cuboctahedra, faces with three equivalent Fe(1)Zr6Al6 cuboctahedra, faces with three equivalent Al(2)Zr6Al4Fe2 cuboctahedra, and faces with three equivalent Al(3)Zr6Al4Fe2 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Fe(1), two equivalent Al(1), and two equivalent Al(3) atoms to form distorted AlZr6Al4Fe2 cuboctahedra that share corners with two equivalent Fe(2)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Fe(3)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Fe(4)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Zr6Al4Fe2 cuboctahedra, edges with two equivalent Al(2)Zr6Al4Fe2 cuboctahedra, edges with four equivalent Fe(2)Zr6Al2Fe4 cuboctahedra, faces with two equivalent Fe(3)Zr6Al2Fe4 cuboctahedra, faces with two equivalent Fe(4)Zr6Al2Fe4 cuboctahedra, faces with four equivalent Fe(1)Zr6Al6 cuboctahedra, faces with four equivalent Al(3)Zr6Al4Fe2 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2Fe4 cuboctahedra. In the third Al site, Al(3) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Fe(1), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted AlZr6Al4Fe2 cuboctahedra that share corners with two equivalent Fe(3)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Fe(2)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Fe(4)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Al(3)Zr6Al4Fe2 cuboctahedra, edges with two equivalent Al(3)Zr6Al4Fe2 cuboctahedra, edges with four equivalent Fe(3)Zr6Al2Fe4 cuboctahedra, faces with two equivalent Fe(2)Zr6Al2Fe4 cuboctahedra, faces with two equivalent Fe(4)Zr6Al2Fe4 cuboctahedra, faces with four equivalent Fe(1)Zr6Al6 cuboctahedra, faces with four equivalent Al(2)Zr6Al4Fe2 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2Fe4 cuboctahedra. is represented by the CIF file [CIF]
data_ZrAlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.131
_cell_length_b   5.125
_cell_length_c   8.321
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.889
_symmetry_Int_Tables_number   1
_cell_volume   191.193
_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
  Zr  Zr0  1  0.335  0.334  0.549  1.0
  Zr  Zr1  1  0.671  0.670  0.426  1.0
  Zr  Zr2  1  0.671  0.670  0.074  1.0
  Zr  Zr3  1  0.335  0.334  0.951  1.0
  Al  Al4  1  0.994  0.996  0.485  1.0
  Al  Al5  1  0.994  0.996  0.015  1.0
  Al  Al6  1  0.834  0.343  0.750  1.0
  Al  Al7  1  0.344  0.834  0.750  1.0
  Fe  Fe8  1  0.835  0.833  0.750  1.0
  Fe  Fe9  1  0.175  0.641  0.250  1.0
  Fe  Fe10  1  0.641  0.177  0.250  1.0
  Fe  Fe11  1  0.169  0.173  0.250  1.0
[/CIF]
.
The material structure described by AlFeZr crystallizes in the monoclinic Pm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 12-coordinate geometry to three equivalent Zr(2), one Fe(2), one Fe(3), one Fe(4), two equivalent Fe(1), two equivalent Al(2), two equivalent Al(3), and three equivalent Al(1) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Fe(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Fe(4), one Al(2), one Al(3), and three equivalent Al(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms to form FeZr6Al6 cuboctahedra that share corners with two equivalent Fe(4)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Fe(2)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Fe(3)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Zr6Al6 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Fe4 cuboctahedra, edges with two equivalent Fe(1)Zr6Al6 cuboctahedra, edges with four equivalent Fe(4)Zr6Al2Fe4 cuboctahedra, faces with two equivalent Fe(2)Zr6Al2Fe4 cuboctahedra, faces with two equivalent Fe(3)Zr6Al2Fe4 cuboctahedra, faces with four equivalent Al(2)Zr6Al4Fe2 cuboctahedra, faces with four equivalent Al(3)Zr6Al4Fe2 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2Fe4 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent Fe(3), two equivalent Fe(4), and two equivalent Al(1) atoms to form distorted FeZr6Al2Fe4 cuboctahedra that share corners with two equivalent Al(2)Zr6Al4Fe2 cuboctahedra, corners with four equivalent Fe(2)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Zr6Al6 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Al(3)Zr6Al4Fe2 cuboctahedra, edges with two equivalent Fe(2)Zr6Al2Fe4 cuboctahedra, edges with four equivalent Al(2)Zr6Al4Fe2 cuboctahedra, faces with two equivalent Fe(1)Zr6Al6 cuboctahedra, faces with two equivalent Al(3)Zr6Al4Fe2 cuboctahedra, faces with four equivalent Fe(3)Zr6Al2Fe4 cuboctahedra, faces with four equivalent Fe(4)Zr6Al2Fe4 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2Fe4 cuboctahedra. In the third Fe site, Fe(3) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent Fe(2), two equivalent Fe(4), and two equivalent Al(1) atoms to form distorted FeZr6Al2Fe4 cuboctahedra that share corners with two equivalent Al(3)Zr6Al4Fe2 cuboctahedra, corners with four equivalent Fe(3)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Zr6Al6 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Zr6Al4Fe2 cuboctahedra, edges with two equivalent Fe(3)Zr6Al2Fe4 cuboctahedra, edges with four equivalent Al(3)Zr6Al4Fe2 cuboctahedra, faces with two equivalent Fe(1)Zr6Al6 cuboctahedra, faces with two equivalent Al(2)Zr6Al4Fe2 cuboctahedra, faces with four equivalent Fe(2)Zr6Al2Fe4 cuboctahedra, faces with four equivalent Fe(4)Zr6Al2Fe4 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2Fe4 cuboctahedra. In the fourth Fe site, Fe(4) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Al(1) atoms to form distorted FeZr6Al2Fe4 cuboctahedra that share corners with two equivalent Fe(1)Zr6Al6 cuboctahedra, corners with four equivalent Fe(4)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Zr6Al4Fe2 cuboctahedra, corners with four equivalent Al(3)Zr6Al4Fe2 cuboctahedra, edges with two equivalent Fe(4)Zr6Al2Fe4 cuboctahedra, edges with four equivalent Fe(1)Zr6Al6 cuboctahedra, faces with two equivalent Al(2)Zr6Al4Fe2 cuboctahedra, faces with two equivalent Al(3)Zr6Al4Fe2 cuboctahedra, faces with four equivalent Fe(2)Zr6Al2Fe4 cuboctahedra, faces with four equivalent Fe(3)Zr6Al2Fe4 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2Fe4 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent Zr(1), three equivalent Zr(2), one Fe(1), one Fe(2), one Fe(3), one Fe(4), one Al(2), and one Al(3) atom to form distorted AlZr6Al2Fe4 cuboctahedra that share corners with two equivalent Fe(2)Zr6Al2Fe4 cuboctahedra, corners with two equivalent Fe(3)Zr6Al2Fe4 cuboctahedra, corners with two equivalent Fe(4)Zr6Al2Fe4 cuboctahedra, corners with two equivalent Fe(1)Zr6Al6 cuboctahedra, corners with two equivalent Al(2)Zr6Al4Fe2 cuboctahedra, corners with two equivalent Al(3)Zr6Al4Fe2 cuboctahedra, edges with six equivalent Al(1)Zr6Al2Fe4 cuboctahedra, faces with two equivalent Al(1)Zr6Al2Fe4 cuboctahedra, faces with three equivalent Fe(2)Zr6Al2Fe4 cuboctahedra, faces with three equivalent Fe(3)Zr6Al2Fe4 cuboctahedra, faces with three equivalent Fe(4)Zr6Al2Fe4 cuboctahedra, faces with three equivalent Fe(1)Zr6Al6 cuboctahedra, faces with three equivalent Al(2)Zr6Al4Fe2 cuboctahedra, and faces with three equivalent Al(3)Zr6Al4Fe2 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Fe(1), two equivalent Al(1), and two equivalent Al(3) atoms to form distorted AlZr6Al4Fe2 cuboctahedra that share corners with two equivalent Fe(2)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Fe(3)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Fe(4)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Zr6Al4Fe2 cuboctahedra, edges with two equivalent Al(2)Zr6Al4Fe2 cuboctahedra, edges with four equivalent Fe(2)Zr6Al2Fe4 cuboctahedra, faces with two equivalent Fe(3)Zr6Al2Fe4 cuboctahedra, faces with two equivalent Fe(4)Zr6Al2Fe4 cuboctahedra, faces with four equivalent Fe(1)Zr6Al6 cuboctahedra, faces with four equivalent Al(3)Zr6Al4Fe2 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2Fe4 cuboctahedra. In the third Al site, Al(3) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Fe(1), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted AlZr6Al4Fe2 cuboctahedra that share corners with two equivalent Fe(3)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Fe(2)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Fe(4)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Fe4 cuboctahedra, corners with four equivalent Al(3)Zr6Al4Fe2 cuboctahedra, edges with two equivalent Al(3)Zr6Al4Fe2 cuboctahedra, edges with four equivalent Fe(3)Zr6Al2Fe4 cuboctahedra, faces with two equivalent Fe(2)Zr6Al2Fe4 cuboctahedra, faces with two equivalent Fe(4)Zr6Al2Fe4 cuboctahedra, faces with four equivalent Fe(1)Zr6Al6 cuboctahedra, faces with four equivalent Al(2)Zr6Al4Fe2 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2Fe4 cuboctahedra. is represented by the CIF file [CIF]
data_ZrAlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.131
_cell_length_b   5.125
_cell_length_c   8.321
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.889
_symmetry_Int_Tables_number   1
_cell_volume   191.193
_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
  Zr  Zr0  1  0.335  0.334  0.549  1.0
  Zr  Zr1  1  0.671  0.670  0.426  1.0
  Zr  Zr2  1  0.671  0.670  0.074  1.0
  Zr  Zr3  1  0.335  0.334  0.951  1.0
  Al  Al4  1  0.994  0.996  0.485  1.0
  Al  Al5  1  0.994  0.996  0.015  1.0
  Al  Al6  1  0.834  0.343  0.750  1.0
  Al  Al7  1  0.344  0.834  0.750  1.0
  Fe  Fe8  1  0.835  0.833  0.750  1.0
  Fe  Fe9  1  0.175  0.641  0.250  1.0
  Fe  Fe10  1  0.641  0.177  0.250  1.0
  Fe  Fe11  1  0.169  0.173  0.250  1.0
[/CIF]
.