data_Al4AgPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al4AgPd
_chemical_formula_sum   'Al4 Ag1 Pd1'
_cell_volume   100.5
_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
  Al  Al1  1  0.61  0.77  0.61  1.0
  Al  Al2  1  0.77  0.61  0.61  1.0
  Al  Al3  1  0.77  0.77  0.77  1.0
  Al  Al4  1  0.61  0.61  0.77  1.0
  Ag  Ag0  1  0.54  0.54  0.54  1.0
  Pd  Pd5  1  0.0  0.0  0.0  1.0

data_Al4AgPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Al4AgPd
_chemical_formula_sum   'Al12 Ag3 Pd3'
_cell_volume   301.51
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Al  Al0  9  0.05  0.1  0.34  1.0
  Al  Al1  3  0.0  0.0  0.23  1.0
  Ag  Ag2  3  0.0  0.0  0.46  1.0
  Pd  Pd3  3  0.0  0.0  0.0  1.0

Al Al Al Al Ag Pd
Al Al Al Al Ag Pd 0 3 o o o 0 1 o o o 0 2 o o o 0 4 o o o 0 5 + + o 0 5 o + + 1 3 o o o 1 2 o o o 1 4 o o o 1 5 + + o 1 5 + o + 2 3 o o o 2 5 + + + 2 5 + + o 2 5 o + + 2 5 + o + 3 4 o o o 3 5 + o + 3 5 o + + 4 5 + + o 4 5 + o + 4 5 o + + 
PdAgAl4 crystallizes in the trigonal R3m space group. Pd(1) is bonded to one Al(2) and six equivalent Al(1) atoms to form distorted corner-sharing PdAl7 hexagonal pyramids. The Pd(1)-Al(2) bond length is 2.99 Å. All Pd(1)-Al(1) bond lengths are 2.81 Å. Ag(1) is bonded in a 6-coordinate geometry to three equivalent Al(1) and three equivalent Al(2) atoms. All Ag(1)-Al(1) bond lengths are 1.72 Å. All Ag(1)-Al(2) bond lengths are 3.28 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 2-coordinate geometry to two equivalent Pd(1), one Ag(1), one Al(2), and two equivalent Al(1) atoms. The Al(1)-Al(2) bond length is 1.37 Å. Both Al(1)-Al(1) bond lengths are 0.79 Å. In the second Al site, Al(2) is bonded in a 7-coordinate geometry to one Pd(1), three equivalent Ag(1), and three equivalent Al(1) atoms.