data_AlIrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlIrAu2
_chemical_formula_sum   'Al1 Ir1 Au2'
_cell_volume   65.17
_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  Al0  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.79  0.79  0.79  1.0
  Au  Au1  1  0.19  0.19  0.19  1.0
  Au  Au2  1  0.6  0.6  0.6  1.0

data_AlIrAu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   11.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlIrAu2
_chemical_formula_sum   'Al3 Ir3 Au6'
_cell_volume   195.51
_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  3  0.0  0.0  0.0  1.0
  Ir  Ir1  3  0.0  0.0  0.21  1.0
  Au  Au2  3  0.0  0.0  0.4  1.0
  Au  Au3  3  0.0  0.0  0.81  1.0

Al Ir Au Au
Al Ir Au Au 0 1 - - - 0 3 - - o 0 3 - o - 0 3 o - - 0 2 o o o 1 3 o o o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 - o o 2 3 o - o 2 3 o o - 
IrAu2Al crystallizes in the trigonal R3m space group. Ir(1) is bonded in a distorted linear geometry to one Au(2) and four equivalent Al(1) atoms. The Ir(1)-Au(2) bond length is 2.15 Å. There is one shorter (2.31 Å) and three longer (2.95 Å) Ir(1)-Al(1) bond lengths. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a distorted single-bond geometry to four equivalent Al(1) atoms. There is one shorter (2.15 Å) and three longer (3.03 Å) Au(1)-Al(1) bond lengths. In the second Au site, Au(2) is bonded in a 4-coordinate geometry to one Ir(1) and three equivalent Al(1) atoms. All Au(2)-Al(1) bond lengths are 2.72 Å. Al(1) is bonded in a 11-coordinate geometry to four equivalent Ir(1), three equivalent Au(2), and four equivalent Au(1) atoms.