The structure described by Zr6Pd7Al16 crystallizes in the cubic Fm-3m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), 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 Zr(1), four equivalent Al(1), and four equivalent Al(2) atoms to form distorted PdZr4Al8 cuboctahedra that share corners with four equivalent Pd(2)Zr4Al8 cuboctahedra, corners with eight equivalent Al(1)Zr3Pd4 tetrahedra, edges with four equivalent Al(1)Zr3Pd4 tetrahedra, and faces with eight equivalent Pd(2)Zr4Al8 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 Zr(1) and three equivalent Pd(2) atoms. In the second Al site, Al(1) is bonded to three equivalent Zr(1), one Pd(1), and three equivalent Pd(2) atoms to form distorted AlZr3Pd4 tetrahedra that share corners with six equivalent Pd(2)Zr4Al8 cuboctahedra, corners with seven equivalent Al(1)Zr3Pd4 tetrahedra, edges with three equivalent Pd(2)Zr4Al8 cuboctahedra, edges with three equivalent Al(1)Zr3Pd4 tetrahedra, and faces with three equivalent Al(1)Zr3Pd4 tetrahedra. is represented by the CIF file [CIF]
data_Zr6Al16Pd7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.799
_cell_length_b   8.799
_cell_length_c   8.799
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   481.657
_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
  Zr  Zr0  1  0.687  0.687  0.313  1.0
  Zr  Zr1  1  0.313  0.687  0.313  1.0
  Zr  Zr2  1  0.687  0.313  0.313  1.0
  Zr  Zr3  1  0.313  0.313  0.687  1.0
  Zr  Zr4  1  0.687  0.313  0.687  1.0
  Zr  Zr5  1  0.313  0.687  0.687  1.0
  Al  Al6  1  0.879  0.879  0.362  1.0
  Al  Al7  1  0.879  0.362  0.879  1.0
  Al  Al8  1  0.362  0.879  0.879  1.0
  Al  Al9  1  0.879  0.879  0.879  1.0
  Al  Al10  1  0.121  0.121  0.638  1.0
  Al  Al11  1  0.121  0.638  0.121  1.0
  Al  Al12  1  0.638  0.121  0.121  1.0
  Al  Al13  1  0.121  0.121  0.121  1.0
  Al  Al14  1  0.666  0.666  0.003  1.0
  Al  Al15  1  0.666  0.003  0.666  1.0
  Al  Al16  1  0.003  0.666  0.666  1.0
  Al  Al17  1  0.666  0.666  0.666  1.0
  Al  Al18  1  0.334  0.334  0.997  1.0
  Al  Al19  1  0.334  0.997  0.334  1.0
  Al  Al20  1  0.997  0.334  0.334  1.0
  Al  Al21  1  0.334  0.334  0.334  1.0
  Pd  Pd22  1  0.000  0.000  0.000  1.0
  Pd  Pd23  1  0.000  0.000  0.500  1.0
  Pd  Pd24  1  0.500  0.000  0.500  1.0
  Pd  Pd25  1  0.000  0.500  0.500  1.0
  Pd  Pd26  1  0.500  0.500  0.000  1.0
  Pd  Pd27  1  0.000  0.500  0.000  1.0
  Pd  Pd28  1  0.500  0.000  0.000  1.0
[/CIF]
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The structure described by Zr6Pd7Al16 crystallizes in the cubic Fm-3m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), 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 Zr(1), four equivalent Al(1), and four equivalent Al(2) atoms to form distorted PdZr4Al8 cuboctahedra that share corners with four equivalent Pd(2)Zr4Al8 cuboctahedra, corners with eight equivalent Al(1)Zr3Pd4 tetrahedra, edges with four equivalent Al(1)Zr3Pd4 tetrahedra, and faces with eight equivalent Pd(2)Zr4Al8 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 Zr(1) and three equivalent Pd(2) atoms. In the second Al site, Al(1) is bonded to three equivalent Zr(1), one Pd(1), and three equivalent Pd(2) atoms to form distorted AlZr3Pd4 tetrahedra that share corners with six equivalent Pd(2)Zr4Al8 cuboctahedra, corners with seven equivalent Al(1)Zr3Pd4 tetrahedra, edges with three equivalent Pd(2)Zr4Al8 cuboctahedra, edges with three equivalent Al(1)Zr3Pd4 tetrahedra, and faces with three equivalent Al(1)Zr3Pd4 tetrahedra. is represented by the CIF file [CIF]
data_Zr6Al16Pd7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.799
_cell_length_b   8.799
_cell_length_c   8.799
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   481.657
_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
  Zr  Zr0  1  0.687  0.687  0.313  1.0
  Zr  Zr1  1  0.313  0.687  0.313  1.0
  Zr  Zr2  1  0.687  0.313  0.313  1.0
  Zr  Zr3  1  0.313  0.313  0.687  1.0
  Zr  Zr4  1  0.687  0.313  0.687  1.0
  Zr  Zr5  1  0.313  0.687  0.687  1.0
  Al  Al6  1  0.879  0.879  0.362  1.0
  Al  Al7  1  0.879  0.362  0.879  1.0
  Al  Al8  1  0.362  0.879  0.879  1.0
  Al  Al9  1  0.879  0.879  0.879  1.0
  Al  Al10  1  0.121  0.121  0.638  1.0
  Al  Al11  1  0.121  0.638  0.121  1.0
  Al  Al12  1  0.638  0.121  0.121  1.0
  Al  Al13  1  0.121  0.121  0.121  1.0
  Al  Al14  1  0.666  0.666  0.003  1.0
  Al  Al15  1  0.666  0.003  0.666  1.0
  Al  Al16  1  0.003  0.666  0.666  1.0
  Al  Al17  1  0.666  0.666  0.666  1.0
  Al  Al18  1  0.334  0.334  0.997  1.0
  Al  Al19  1  0.334  0.997  0.334  1.0
  Al  Al20  1  0.997  0.334  0.334  1.0
  Al  Al21  1  0.334  0.334  0.334  1.0
  Pd  Pd22  1  0.000  0.000  0.000  1.0
  Pd  Pd23  1  0.000  0.000  0.500  1.0
  Pd  Pd24  1  0.500  0.000  0.500  1.0
  Pd  Pd25  1  0.000  0.500  0.500  1.0
  Pd  Pd26  1  0.500  0.500  0.000  1.0
  Pd  Pd27  1  0.000  0.500  0.000  1.0
  Pd  Pd28  1  0.500  0.000  0.000  1.0
[/CIF]
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