The structure described by Nb6IrAl11 crystallizes in the hexagonal P6_3/mcm space group. Nb(1) is bonded in a 16-coordinate geometry to four equivalent Nb(1), one Ir(1), two equivalent Al(2), three equivalent Al(3), and six equivalent Al(1) atoms. Ir(1) is bonded to six equivalent Nb(1) and six equivalent Al(3) atoms to form distorted IrNb6Al6 cuboctahedra that share corners with twelve equivalent Al(1)Nb6Al6 cuboctahedra, edges with six equivalent Al(2)Nb6Al6 cuboctahedra, faces with two equivalent Ir(1)Nb6Al6 cuboctahedra, and faces with twelve equivalent Al(1)Nb6Al6 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to six equivalent Nb(1), one Al(3), two equivalent Al(2), and three equivalent Al(1) atoms to form AlNb6Al6 cuboctahedra that share corners with two equivalent Ir(1)Nb6Al6 cuboctahedra, corners with two equivalent Al(2)Nb6Al6 cuboctahedra, corners with eight equivalent Al(1)Nb6Al6 cuboctahedra, edges with three equivalent Al(1)Nb6Al6 cuboctahedra, faces with two equivalent Ir(1)Nb6Al6 cuboctahedra, faces with four equivalent Al(2)Nb6Al6 cuboctahedra, and faces with nine equivalent Al(1)Nb6Al6 cuboctahedra. In the second Al site, Al(2) is bonded to six equivalent Nb(1) and six equivalent Al(1) atoms to form AlNb6Al6 cuboctahedra that share corners with six equivalent Al(1)Nb6Al6 cuboctahedra, edges with three equivalent Ir(1)Nb6Al6 cuboctahedra, edges with three equivalent Al(2)Nb6Al6 cuboctahedra, faces with two equivalent Al(2)Nb6Al6 cuboctahedra, and faces with twelve equivalent Al(1)Nb6Al6 cuboctahedra. In the third Al site, Al(3) is bonded in a distorted water-like geometry to six equivalent Nb(1), two equivalent Ir(1), and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_Nb6Al11Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.955
_cell_length_b   8.955
_cell_length_c   8.225
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   571.178
_cell_formula_units_Z   2
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
  Nb  Nb0  1  0.340  0.000  0.063  1.0
  Nb  Nb1  1  0.660  0.000  0.937  1.0
  Nb  Nb2  1  0.000  0.340  0.063  1.0
  Nb  Nb3  1  0.660  0.000  0.563  1.0
  Nb  Nb4  1  0.000  0.340  0.437  1.0
  Nb  Nb5  1  0.000  0.660  0.937  1.0
  Nb  Nb6  1  0.340  0.000  0.437  1.0
  Nb  Nb7  1  0.000  0.660  0.563  1.0
  Nb  Nb8  1  0.660  0.660  0.063  1.0
  Nb  Nb9  1  0.340  0.340  0.937  1.0
  Nb  Nb10  1  0.340  0.340  0.563  1.0
  Nb  Nb11  1  0.660  0.660  0.437  1.0
  Al  Al12  1  0.161  0.491  0.750  1.0
  Al  Al13  1  0.839  0.509  0.250  1.0
  Al  Al14  1  0.509  0.670  0.750  1.0
  Al  Al15  1  0.491  0.161  0.750  1.0
  Al  Al16  1  0.491  0.330  0.250  1.0
  Al  Al17  1  0.509  0.839  0.250  1.0
  Al  Al18  1  0.330  0.839  0.750  1.0
  Al  Al19  1  0.670  0.509  0.750  1.0
  Al  Al20  1  0.670  0.161  0.250  1.0
  Al  Al21  1  0.330  0.491  0.250  1.0
  Al  Al22  1  0.839  0.330  0.750  1.0
  Al  Al23  1  0.161  0.670  0.250  1.0
  Al  Al24  1  0.333  0.667  0.500  1.0
  Al  Al25  1  0.667  0.333  0.500  1.0
  Al  Al26  1  0.667  0.333  0.000  1.0
  Al  Al27  1  0.333  0.667  0.000  1.0
  Al  Al28  1  0.166  0.000  0.750  1.0
  Al  Al29  1  0.834  0.000  0.250  1.0
  Al  Al30  1  0.000  0.166  0.750  1.0
  Al  Al31  1  0.000  0.834  0.250  1.0
  Al  Al32  1  0.834  0.834  0.750  1.0
  Al  Al33  1  0.166  0.166  0.250  1.0
  Ir  Ir34  1  0.000  0.000  0.500  1.0
  Ir  Ir35  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by Nb6IrAl11 crystallizes in the hexagonal P6_3/mcm space group. Nb(1) is bonded in a 16-coordinate geometry to four equivalent Nb(1), one Ir(1), two equivalent Al(2), three equivalent Al(3), and six equivalent Al(1) atoms. Ir(1) is bonded to six equivalent Nb(1) and six equivalent Al(3) atoms to form distorted IrNb6Al6 cuboctahedra that share corners with twelve equivalent Al(1)Nb6Al6 cuboctahedra, edges with six equivalent Al(2)Nb6Al6 cuboctahedra, faces with two equivalent Ir(1)Nb6Al6 cuboctahedra, and faces with twelve equivalent Al(1)Nb6Al6 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to six equivalent Nb(1), one Al(3), two equivalent Al(2), and three equivalent Al(1) atoms to form AlNb6Al6 cuboctahedra that share corners with two equivalent Ir(1)Nb6Al6 cuboctahedra, corners with two equivalent Al(2)Nb6Al6 cuboctahedra, corners with eight equivalent Al(1)Nb6Al6 cuboctahedra, edges with three equivalent Al(1)Nb6Al6 cuboctahedra, faces with two equivalent Ir(1)Nb6Al6 cuboctahedra, faces with four equivalent Al(2)Nb6Al6 cuboctahedra, and faces with nine equivalent Al(1)Nb6Al6 cuboctahedra. In the second Al site, Al(2) is bonded to six equivalent Nb(1) and six equivalent Al(1) atoms to form AlNb6Al6 cuboctahedra that share corners with six equivalent Al(1)Nb6Al6 cuboctahedra, edges with three equivalent Ir(1)Nb6Al6 cuboctahedra, edges with three equivalent Al(2)Nb6Al6 cuboctahedra, faces with two equivalent Al(2)Nb6Al6 cuboctahedra, and faces with twelve equivalent Al(1)Nb6Al6 cuboctahedra. In the third Al site, Al(3) is bonded in a distorted water-like geometry to six equivalent Nb(1), two equivalent Ir(1), and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_Nb6Al11Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.955
_cell_length_b   8.955
_cell_length_c   8.225
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   571.178
_cell_formula_units_Z   2
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
  Nb  Nb0  1  0.340  0.000  0.063  1.0
  Nb  Nb1  1  0.660  0.000  0.937  1.0
  Nb  Nb2  1  0.000  0.340  0.063  1.0
  Nb  Nb3  1  0.660  0.000  0.563  1.0
  Nb  Nb4  1  0.000  0.340  0.437  1.0
  Nb  Nb5  1  0.000  0.660  0.937  1.0
  Nb  Nb6  1  0.340  0.000  0.437  1.0
  Nb  Nb7  1  0.000  0.660  0.563  1.0
  Nb  Nb8  1  0.660  0.660  0.063  1.0
  Nb  Nb9  1  0.340  0.340  0.937  1.0
  Nb  Nb10  1  0.340  0.340  0.563  1.0
  Nb  Nb11  1  0.660  0.660  0.437  1.0
  Al  Al12  1  0.161  0.491  0.750  1.0
  Al  Al13  1  0.839  0.509  0.250  1.0
  Al  Al14  1  0.509  0.670  0.750  1.0
  Al  Al15  1  0.491  0.161  0.750  1.0
  Al  Al16  1  0.491  0.330  0.250  1.0
  Al  Al17  1  0.509  0.839  0.250  1.0
  Al  Al18  1  0.330  0.839  0.750  1.0
  Al  Al19  1  0.670  0.509  0.750  1.0
  Al  Al20  1  0.670  0.161  0.250  1.0
  Al  Al21  1  0.330  0.491  0.250  1.0
  Al  Al22  1  0.839  0.330  0.750  1.0
  Al  Al23  1  0.161  0.670  0.250  1.0
  Al  Al24  1  0.333  0.667  0.500  1.0
  Al  Al25  1  0.667  0.333  0.500  1.0
  Al  Al26  1  0.667  0.333  0.000  1.0
  Al  Al27  1  0.333  0.667  0.000  1.0
  Al  Al28  1  0.166  0.000  0.750  1.0
  Al  Al29  1  0.834  0.000  0.250  1.0
  Al  Al30  1  0.000  0.166  0.750  1.0
  Al  Al31  1  0.000  0.834  0.250  1.0
  Al  Al32  1  0.834  0.834  0.750  1.0
  Al  Al33  1  0.166  0.166  0.250  1.0
  Ir  Ir34  1  0.000  0.000  0.500  1.0
  Ir  Ir35  1  0.000  0.000  0.000  1.0
[/CIF]
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