The structure described by HfIrAl crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 3-coordinate geometry to three equivalent Hf(2), one Ir(3), two equivalent Ir(1), two equivalent Ir(2), and four equivalent Al(2) atoms. In the second Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2), three equivalent Hf(1), one Ir(1), two equivalent Ir(3), four equivalent Ir(2), two equivalent Al(2), and three equivalent Al(1) atoms. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to two equivalent Hf(2), four equivalent Hf(1), two equivalent Al(1), and four equivalent Al(2) atoms to form distorted IrHf6Al6 cuboctahedra that share corners with two equivalent Ir(3)Hf6Al2Ir4 cuboctahedra, corners with four equivalent Ir(1)Hf6Al6 cuboctahedra, edges with two equivalent Ir(1)Hf6Al6 cuboctahedra, and edges with four equivalent Ir(3)Hf6Al2Ir4 cuboctahedra. In the second Ir site, Ir(2) is bonded in a 12-coordinate geometry to two equivalent Hf(1), four equivalent Hf(2), two equivalent Ir(2), two equivalent Ir(3), and two equivalent Al(1) atoms. In the third Ir site, Ir(3) is bonded to two equivalent Hf(1), four equivalent Hf(2), four equivalent Ir(2), and two equivalent Al(1) atoms to form distorted IrHf6Al2Ir4 cuboctahedra that share corners with two equivalent Ir(1)Hf6Al6 cuboctahedra, corners with four equivalent Ir(3)Hf6Al2Ir4 cuboctahedra, edges with two equivalent Ir(3)Hf6Al2Ir4 cuboctahedra, and edges with four equivalent Ir(1)Hf6Al6 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to three equivalent Hf(2), one Ir(1), one Ir(3), two equivalent Ir(2), and two equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a 12-coordinate geometry to two equivalent Hf(2), four equivalent Hf(1), two equivalent Ir(1), two equivalent Al(1), and two equivalent Al(2) atoms. is represented by the CIF card [CIF]
data_HfAlIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.323
_cell_length_b   5.323
_cell_length_c   8.222
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.532
_symmetry_Int_Tables_number   1
_cell_volume   202.701
_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  0.665  0.335  0.290  1.0
  Hf  Hf1  1  0.329  0.671  0.179  1.0
  Hf  Hf2  1  0.329  0.671  0.821  1.0
  Hf  Hf3  1  0.665  0.335  0.710  1.0
  Al  Al4  1  0.005  0.995  0.246  1.0
  Al  Al5  1  0.005  0.995  0.754  1.0
  Al  Al6  1  0.656  0.827  0.500  1.0
  Al  Al7  1  0.173  0.344  0.500  1.0
  Ir  Ir8  1  0.171  0.829  0.500  1.0
  Ir  Ir9  1  0.337  0.169  0.000  1.0
  Ir  Ir10  1  0.831  0.663  0.000  1.0
  Ir  Ir11  1  0.833  0.167  0.000  1.0
[/CIF]
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The structure described by HfIrAl crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 3-coordinate geometry to three equivalent Hf(2), one Ir(3), two equivalent Ir(1), two equivalent Ir(2), and four equivalent Al(2) atoms. In the second Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2), three equivalent Hf(1), one Ir(1), two equivalent Ir(3), four equivalent Ir(2), two equivalent Al(2), and three equivalent Al(1) atoms. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to two equivalent Hf(2), four equivalent Hf(1), two equivalent Al(1), and four equivalent Al(2) atoms to form distorted IrHf6Al6 cuboctahedra that share corners with two equivalent Ir(3)Hf6Al2Ir4 cuboctahedra, corners with four equivalent Ir(1)Hf6Al6 cuboctahedra, edges with two equivalent Ir(1)Hf6Al6 cuboctahedra, and edges with four equivalent Ir(3)Hf6Al2Ir4 cuboctahedra. In the second Ir site, Ir(2) is bonded in a 12-coordinate geometry to two equivalent Hf(1), four equivalent Hf(2), two equivalent Ir(2), two equivalent Ir(3), and two equivalent Al(1) atoms. In the third Ir site, Ir(3) is bonded to two equivalent Hf(1), four equivalent Hf(2), four equivalent Ir(2), and two equivalent Al(1) atoms to form distorted IrHf6Al2Ir4 cuboctahedra that share corners with two equivalent Ir(1)Hf6Al6 cuboctahedra, corners with four equivalent Ir(3)Hf6Al2Ir4 cuboctahedra, edges with two equivalent Ir(3)Hf6Al2Ir4 cuboctahedra, and edges with four equivalent Ir(1)Hf6Al6 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to three equivalent Hf(2), one Ir(1), one Ir(3), two equivalent Ir(2), and two equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a 12-coordinate geometry to two equivalent Hf(2), four equivalent Hf(1), two equivalent Ir(1), two equivalent Al(1), and two equivalent Al(2) atoms. is represented by the CIF card [CIF]
data_HfAlIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.323
_cell_length_b   5.323
_cell_length_c   8.222
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.532
_symmetry_Int_Tables_number   1
_cell_volume   202.701
_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  0.665  0.335  0.290  1.0
  Hf  Hf1  1  0.329  0.671  0.179  1.0
  Hf  Hf2  1  0.329  0.671  0.821  1.0
  Hf  Hf3  1  0.665  0.335  0.710  1.0
  Al  Al4  1  0.005  0.995  0.246  1.0
  Al  Al5  1  0.005  0.995  0.754  1.0
  Al  Al6  1  0.656  0.827  0.500  1.0
  Al  Al7  1  0.173  0.344  0.500  1.0
  Ir  Ir8  1  0.171  0.829  0.500  1.0
  Ir  Ir9  1  0.337  0.169  0.000  1.0
  Ir  Ir10  1  0.831  0.663  0.000  1.0
  Ir  Ir11  1  0.833  0.167  0.000  1.0
[/CIF]
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