The structure described by Sc6Pd7Al16 crystallizes in the cubic Fm-3m space group. Sc(1) is bonded in a 12-coordinate geometry to four equivalent Pd(2), four equivalent Al(1), and four equivalent Al(2) atoms. There are two inequivalent Pd sites. In the first Pd site, Pd(2) is bonded to four equivalent Sc(1), four equivalent Al(1), and four equivalent Al(2) atoms to form distorted PdSc4Al8 cuboctahedra that share corners with four equivalent Pd(2)Sc4Al8 cuboctahedra, corners with eight equivalent Al(1)Sc3Pd4 tetrahedra, edges with four equivalent Al(1)Sc3Pd4 tetrahedra, and faces with eight equivalent Pd(2)Sc4Al8 cuboctahedra. In the second Pd site, Pd(1) is bonded in a body-centered cubic geometry to eight equivalent Al(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded in a 3-coordinate geometry to three equivalent Sc(1) and three equivalent Pd(2) atoms. In the second Al site, Al(1) is bonded to three equivalent Sc(1), one Pd(1), and three equivalent Pd(2) atoms to form distorted AlSc3Pd4 tetrahedra that share corners with six equivalent Pd(2)Sc4Al8 cuboctahedra, corners with seven equivalent Al(1)Sc3Pd4 tetrahedra, edges with three equivalent Pd(2)Sc4Al8 cuboctahedra, edges with three equivalent Al(1)Sc3Pd4 tetrahedra, and faces with three equivalent Al(1)Sc3Pd4 tetrahedra. is represented by the CIF file [CIF]
data_Sc6Al16Pd7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.777
_cell_length_b   8.776
_cell_length_c   8.776
_cell_angle_alpha   60.001
_cell_angle_beta   60.001
_cell_angle_gamma   59.999
_symmetry_Int_Tables_number   1
_cell_volume   478.026
_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
  Sc  Sc0  1  0.692  0.692  0.308  1.0
  Sc  Sc1  1  0.308  0.692  0.308  1.0
  Sc  Sc2  1  0.692  0.308  0.308  1.0
  Sc  Sc3  1  0.308  0.308  0.692  1.0
  Sc  Sc4  1  0.692  0.308  0.692  1.0
  Sc  Sc5  1  0.308  0.692  0.692  1.0
  Al  Al6  1  0.880  0.880  0.361  1.0
  Al  Al7  1  0.880  0.361  0.880  1.0
  Al  Al8  1  0.361  0.880  0.880  1.0
  Al  Al9  1  0.880  0.880  0.880  1.0
  Al  Al10  1  0.120  0.120  0.639  1.0
  Al  Al11  1  0.120  0.639  0.120  1.0
  Al  Al12  1  0.639  0.120  0.120  1.0
  Al  Al13  1  0.120  0.120  0.120  1.0
  Al  Al14  1  0.666  0.666  0.001  1.0
  Al  Al15  1  0.666  0.001  0.666  1.0
  Al  Al16  1  0.001  0.666  0.666  1.0
  Al  Al17  1  0.666  0.666  0.666  1.0
  Al  Al18  1  0.334  0.334  0.999  1.0
  Al  Al19  1  0.334  0.999  0.334  1.0
  Al  Al20  1  0.999  0.334  0.334  1.0
  Al  Al21  1  0.334  0.334  0.334  1.0
  Pd  Pd22  1  0.000  1.000  0.000  1.0
  Pd  Pd23  1  0.000  1.000  0.500  1.0
  Pd  Pd24  1  0.500  1.000  0.500  1.0
  Pd  Pd25  1  1.000  0.500  0.500  1.0
  Pd  Pd26  1  0.500  0.500  0.000  1.0
  Pd  Pd27  1  1.000  0.500  0.000  1.0
  Pd  Pd28  1  0.500  0.000  1.000  1.0
[/CIF]
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The structure described by Sc6Pd7Al16 crystallizes in the cubic Fm-3m space group. Sc(1) is bonded in a 12-coordinate geometry to four equivalent Pd(2), four equivalent Al(1), and four equivalent Al(2) atoms. There are two inequivalent Pd sites. In the first Pd site, Pd(2) is bonded to four equivalent Sc(1), four equivalent Al(1), and four equivalent Al(2) atoms to form distorted PdSc4Al8 cuboctahedra that share corners with four equivalent Pd(2)Sc4Al8 cuboctahedra, corners with eight equivalent Al(1)Sc3Pd4 tetrahedra, edges with four equivalent Al(1)Sc3Pd4 tetrahedra, and faces with eight equivalent Pd(2)Sc4Al8 cuboctahedra. In the second Pd site, Pd(1) is bonded in a body-centered cubic geometry to eight equivalent Al(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded in a 3-coordinate geometry to three equivalent Sc(1) and three equivalent Pd(2) atoms. In the second Al site, Al(1) is bonded to three equivalent Sc(1), one Pd(1), and three equivalent Pd(2) atoms to form distorted AlSc3Pd4 tetrahedra that share corners with six equivalent Pd(2)Sc4Al8 cuboctahedra, corners with seven equivalent Al(1)Sc3Pd4 tetrahedra, edges with three equivalent Pd(2)Sc4Al8 cuboctahedra, edges with three equivalent Al(1)Sc3Pd4 tetrahedra, and faces with three equivalent Al(1)Sc3Pd4 tetrahedra. is represented by the CIF file [CIF]
data_Sc6Al16Pd7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.777
_cell_length_b   8.776
_cell_length_c   8.776
_cell_angle_alpha   60.001
_cell_angle_beta   60.001
_cell_angle_gamma   59.999
_symmetry_Int_Tables_number   1
_cell_volume   478.026
_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
  Sc  Sc0  1  0.692  0.692  0.308  1.0
  Sc  Sc1  1  0.308  0.692  0.308  1.0
  Sc  Sc2  1  0.692  0.308  0.308  1.0
  Sc  Sc3  1  0.308  0.308  0.692  1.0
  Sc  Sc4  1  0.692  0.308  0.692  1.0
  Sc  Sc5  1  0.308  0.692  0.692  1.0
  Al  Al6  1  0.880  0.880  0.361  1.0
  Al  Al7  1  0.880  0.361  0.880  1.0
  Al  Al8  1  0.361  0.880  0.880  1.0
  Al  Al9  1  0.880  0.880  0.880  1.0
  Al  Al10  1  0.120  0.120  0.639  1.0
  Al  Al11  1  0.120  0.639  0.120  1.0
  Al  Al12  1  0.639  0.120  0.120  1.0
  Al  Al13  1  0.120  0.120  0.120  1.0
  Al  Al14  1  0.666  0.666  0.001  1.0
  Al  Al15  1  0.666  0.001  0.666  1.0
  Al  Al16  1  0.001  0.666  0.666  1.0
  Al  Al17  1  0.666  0.666  0.666  1.0
  Al  Al18  1  0.334  0.334  0.999  1.0
  Al  Al19  1  0.334  0.999  0.334  1.0
  Al  Al20  1  0.999  0.334  0.334  1.0
  Al  Al21  1  0.334  0.334  0.334  1.0
  Pd  Pd22  1  0.000  1.000  0.000  1.0
  Pd  Pd23  1  0.000  1.000  0.500  1.0
  Pd  Pd24  1  0.500  1.000  0.500  1.0
  Pd  Pd25  1  1.000  0.500  0.500  1.0
  Pd  Pd26  1  0.500  0.500  0.000  1.0
  Pd  Pd27  1  1.000  0.500  0.000  1.0
  Pd  Pd28  1  0.500  0.000  1.000  1.0
[/CIF]
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