The compound described by Nb12IrAu3 crystallizes in the orthorhombic Pmmm space group. There are five inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one Nb(1), one Nb(2), two equivalent Ir(1), and two equivalent Au(1) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one Nb(1), one Nb(2), two equivalent Au(1), and two equivalent Au(2) atoms. In the third Nb site, Nb(3) is bonded in a 6-coordinate geometry to two equivalent Nb(3), two equivalent Au(1), and two equivalent Au(2) atoms. In the fourth Nb site, Nb(4) is bonded in a 6-coordinate geometry to two equivalent Nb(4), two equivalent Ir(1), and two equivalent Au(1) atoms. In the fifth Nb site, Nb(5) is bonded in a 6-coordinate geometry to two equivalent Nb(5), one Ir(1), one Au(2), and two equivalent Au(1) atoms. Ir(1) is bonded to four equivalent Nb(1), four equivalent Nb(4), and four equivalent Nb(5) atoms to form IrNb12 cuboctahedra that share edges with two equivalent Au(2)Nb12 cuboctahedra, edges with four equivalent Ir(1)Nb12 cuboctahedra, and faces with eight equivalent Au(1)Nb12 cuboctahedra. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to two equivalent Nb(1), two equivalent Nb(2), two equivalent Nb(3), two equivalent Nb(4), and four equivalent Nb(5) atoms to form AuNb12 cuboctahedra that share edges with six equivalent Au(1)Nb12 cuboctahedra, faces with four equivalent Ir(1)Nb12 cuboctahedra, and faces with four equivalent Au(2)Nb12 cuboctahedra. In the second Au site, Au(2) is bonded to four equivalent Nb(2), four equivalent Nb(3), and four equivalent Nb(5) atoms to form AuNb12 cuboctahedra that share edges with two equivalent Ir(1)Nb12 cuboctahedra, edges with four equivalent Au(2)Nb12 cuboctahedra, and faces with eight equivalent Au(1)Nb12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb12IrAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.223
_cell_length_b   5.239
_cell_length_c   10.490
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   287.048
_cell_formula_units_Z   1
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  0.500  0.000  0.378  1.0
  Nb  Nb1  1  0.500  0.000  0.874  1.0
  Nb  Nb2  1  0.749  0.500  0.000  1.0
  Nb  Nb3  1  0.755  0.500  0.500  1.0
  Nb  Nb4  1  0.000  0.754  0.252  1.0
  Nb  Nb5  1  0.000  0.754  0.748  1.0
  Nb  Nb6  1  0.500  0.000  0.126  1.0
  Nb  Nb7  1  0.500  0.000  0.622  1.0
  Nb  Nb8  1  0.251  0.500  0.000  1.0
  Nb  Nb9  1  0.245  0.500  0.500  1.0
  Nb  Nb10  1  0.000  0.246  0.252  1.0
  Nb  Nb11  1  0.000  0.246  0.748  1.0
  Ir  Ir12  1  0.000  0.000  0.500  1.0
  Au  Au13  1  0.500  0.500  0.251  1.0
  Au  Au14  1  0.500  0.500  0.749  1.0
  Au  Au15  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Nb12IrAu3 crystallizes in the orthorhombic Pmmm space group. There are five inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one Nb(1), one Nb(2), two equivalent Ir(1), and two equivalent Au(1) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one Nb(1), one Nb(2), two equivalent Au(1), and two equivalent Au(2) atoms. In the third Nb site, Nb(3) is bonded in a 6-coordinate geometry to two equivalent Nb(3), two equivalent Au(1), and two equivalent Au(2) atoms. In the fourth Nb site, Nb(4) is bonded in a 6-coordinate geometry to two equivalent Nb(4), two equivalent Ir(1), and two equivalent Au(1) atoms. In the fifth Nb site, Nb(5) is bonded in a 6-coordinate geometry to two equivalent Nb(5), one Ir(1), one Au(2), and two equivalent Au(1) atoms. Ir(1) is bonded to four equivalent Nb(1), four equivalent Nb(4), and four equivalent Nb(5) atoms to form IrNb12 cuboctahedra that share edges with two equivalent Au(2)Nb12 cuboctahedra, edges with four equivalent Ir(1)Nb12 cuboctahedra, and faces with eight equivalent Au(1)Nb12 cuboctahedra. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to two equivalent Nb(1), two equivalent Nb(2), two equivalent Nb(3), two equivalent Nb(4), and four equivalent Nb(5) atoms to form AuNb12 cuboctahedra that share edges with six equivalent Au(1)Nb12 cuboctahedra, faces with four equivalent Ir(1)Nb12 cuboctahedra, and faces with four equivalent Au(2)Nb12 cuboctahedra. In the second Au site, Au(2) is bonded to four equivalent Nb(2), four equivalent Nb(3), and four equivalent Nb(5) atoms to form AuNb12 cuboctahedra that share edges with two equivalent Ir(1)Nb12 cuboctahedra, edges with four equivalent Au(2)Nb12 cuboctahedra, and faces with eight equivalent Au(1)Nb12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb12IrAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.223
_cell_length_b   5.239
_cell_length_c   10.490
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   287.048
_cell_formula_units_Z   1
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  0.500  0.000  0.378  1.0
  Nb  Nb1  1  0.500  0.000  0.874  1.0
  Nb  Nb2  1  0.749  0.500  0.000  1.0
  Nb  Nb3  1  0.755  0.500  0.500  1.0
  Nb  Nb4  1  0.000  0.754  0.252  1.0
  Nb  Nb5  1  0.000  0.754  0.748  1.0
  Nb  Nb6  1  0.500  0.000  0.126  1.0
  Nb  Nb7  1  0.500  0.000  0.622  1.0
  Nb  Nb8  1  0.251  0.500  0.000  1.0
  Nb  Nb9  1  0.245  0.500  0.500  1.0
  Nb  Nb10  1  0.000  0.246  0.252  1.0
  Nb  Nb11  1  0.000  0.246  0.748  1.0
  Ir  Ir12  1  0.000  0.000  0.500  1.0
  Au  Au13  1  0.500  0.500  0.251  1.0
  Au  Au14  1  0.500  0.500  0.749  1.0
  Au  Au15  1  0.000  0.000  0.000  1.0
[/CIF]
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