data_SrIr3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrIr3Au
_chemical_formula_sum   'Sr1 Ir3 Au1'
_cell_volume   122.78
_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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.49  0.0  0.49  1.0
  Ir  Ir2  1  0.49  0.49  0.0  1.0
  Ir  Ir3  1  0.0  0.49  0.49  1.0
  Au  Au4  1  0.49  0.49  0.49  1.0

data_SrIr3Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.03
_cell_length_b   7.03
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrIr3Au
_chemical_formula_sum   'Sr3 Ir9 Au3'
_cell_volume   368.34
_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
  Sr  Sr0  3  0.0  0.0  0.0  1.0
  Ir  Ir1  9  0.01  0.5  0.99  1.0
  Au  Au2  3  0.0  0.0  0.49  1.0

Sr Ir Ir Ir Au
Sr Ir Ir Ir Au 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 0 4 o o o 1 4 o - o 1 4 o o o 2 4 o o - 2 4 o o o 3 4 - o o 3 4 o o o 
SrIr3Au is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Sr(1) is bonded to twelve equivalent Ir(1) atoms to form SrIr12 cuboctahedra that share corners with twelve equivalent Sr(1)Ir12 cuboctahedra, faces with six equivalent Sr(1)Ir12 cuboctahedra, and faces with eight equivalent Au(1)Ir6 octahedra. There are a spread of Sr(1)-Ir(1) bond distances ranging from 3.41-3.62 Å. Ir(1) is bonded to four equivalent Sr(1) and two equivalent Au(1) atoms to form a mixture of distorted face, edge, and corner-sharing IrSr4Au2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. There is one shorter (2.41 Å) and one longer (2.56 Å) Ir(1)-Au(1) bond length. Au(1) is bonded to six equivalent Ir(1) atoms to form AuIr6 octahedra that share corners with six equivalent Au(1)Ir6 octahedra and faces with eight equivalent Sr(1)Ir12 cuboctahedra. The corner-sharing octahedra are not tilted.