The structure described by ZrIrAl crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to three equivalent Zr(2), one Ir(3), two equivalent Ir(1), two equivalent Ir(2), and four equivalent Al(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(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 Zr(2), four equivalent Zr(1), two equivalent Al(1), and four equivalent Al(2) atoms to form distorted IrZr6Al6 cuboctahedra that share corners with two equivalent Ir(3)Zr6Al2Ir4 cuboctahedra, corners with four equivalent Ir(1)Zr6Al6 cuboctahedra, edges with two equivalent Ir(1)Zr6Al6 cuboctahedra, and edges with four equivalent Ir(3)Zr6Al2Ir4 cuboctahedra. In the second Ir site, Ir(2) is bonded in a 12-coordinate geometry to two equivalent Zr(1), four equivalent Zr(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 Zr(1), four equivalent Zr(2), four equivalent Ir(2), and two equivalent Al(1) atoms to form distorted IrZr6Al2Ir4 cuboctahedra that share corners with two equivalent Ir(1)Zr6Al6 cuboctahedra, corners with four equivalent Ir(3)Zr6Al2Ir4 cuboctahedra, edges with two equivalent Ir(3)Zr6Al2Ir4 cuboctahedra, and edges with four equivalent Ir(1)Zr6Al6 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to three equivalent Zr(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 Zr(2), four equivalent Zr(1), two equivalent Ir(1), two equivalent Al(1), and two equivalent Al(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrAlIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.349
_cell_length_b   5.349
_cell_length_c   8.290
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.449
_symmetry_Int_Tables_number   1
_cell_volume   206.518
_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  0.665  0.208  1.0
  Zr  Zr1  1  0.670  0.330  0.323  1.0
  Zr  Zr2  1  0.670  0.330  0.677  1.0
  Zr  Zr3  1  0.335  0.665  0.792  1.0
  Al  Al4  1  0.994  0.006  0.255  1.0
  Al  Al5  1  0.994  0.006  0.745  1.0
  Al  Al6  1  0.829  0.655  0.000  1.0
  Al  Al7  1  0.345  0.171  0.000  1.0
  Ir  Ir8  1  0.830  0.170  0.000  1.0
  Ir  Ir9  1  0.170  0.338  0.500  1.0
  Ir  Ir10  1  0.662  0.830  0.500  1.0
  Ir  Ir11  1  0.166  0.834  0.500  1.0
[/CIF]
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The structure described by ZrIrAl crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to three equivalent Zr(2), one Ir(3), two equivalent Ir(1), two equivalent Ir(2), and four equivalent Al(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(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 Zr(2), four equivalent Zr(1), two equivalent Al(1), and four equivalent Al(2) atoms to form distorted IrZr6Al6 cuboctahedra that share corners with two equivalent Ir(3)Zr6Al2Ir4 cuboctahedra, corners with four equivalent Ir(1)Zr6Al6 cuboctahedra, edges with two equivalent Ir(1)Zr6Al6 cuboctahedra, and edges with four equivalent Ir(3)Zr6Al2Ir4 cuboctahedra. In the second Ir site, Ir(2) is bonded in a 12-coordinate geometry to two equivalent Zr(1), four equivalent Zr(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 Zr(1), four equivalent Zr(2), four equivalent Ir(2), and two equivalent Al(1) atoms to form distorted IrZr6Al2Ir4 cuboctahedra that share corners with two equivalent Ir(1)Zr6Al6 cuboctahedra, corners with four equivalent Ir(3)Zr6Al2Ir4 cuboctahedra, edges with two equivalent Ir(3)Zr6Al2Ir4 cuboctahedra, and edges with four equivalent Ir(1)Zr6Al6 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to three equivalent Zr(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 Zr(2), four equivalent Zr(1), two equivalent Ir(1), two equivalent Al(1), and two equivalent Al(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrAlIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.349
_cell_length_b   5.349
_cell_length_c   8.290
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.449
_symmetry_Int_Tables_number   1
_cell_volume   206.518
_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  0.665  0.208  1.0
  Zr  Zr1  1  0.670  0.330  0.323  1.0
  Zr  Zr2  1  0.670  0.330  0.677  1.0
  Zr  Zr3  1  0.335  0.665  0.792  1.0
  Al  Al4  1  0.994  0.006  0.255  1.0
  Al  Al5  1  0.994  0.006  0.745  1.0
  Al  Al6  1  0.829  0.655  0.000  1.0
  Al  Al7  1  0.345  0.171  0.000  1.0
  Ir  Ir8  1  0.830  0.170  0.000  1.0
  Ir  Ir9  1  0.170  0.338  0.500  1.0
  Ir  Ir10  1  0.662  0.830  0.500  1.0
  Ir  Ir11  1  0.166  0.834  0.500  1.0
[/CIF]
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