data_RhAu3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RhAu3I
_chemical_formula_sum   'Rh1 Au3 I1'
_cell_volume   130.73
_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
  Rh  Rh1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.0  0.54  0.0  1.0
  Au  Au3  1  0.0  0.0  0.54  1.0
  Au  Au4  1  0.54  0.0  0.0  1.0
  I  I0  1  0.54  0.54  0.54  1.0

data_RhAu3I
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.18
_cell_length_b   7.18
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   RhAu3I
_chemical_formula_sum   'Rh3 Au9 I3'
_cell_volume   392.2
_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
  Rh  Rh0  3  0.0  0.0  0.0  1.0
  Au  Au1  9  0.03  0.51  0.51  1.0
  I  I2  3  0.0  0.0  0.54  1.0

Rh Au Au Au I
Rh Au Au Au I 0 3 - o o 0 3 o o o 0 1 o - o 0 1 o o o 0 2 o o - 0 2 o o o 0 4 - - - 1 4 o o o 1 4 o o - 1 4 - o o 1 4 - o - 2 4 o o o 2 4 o - o 2 4 - o o 2 4 - - o 3 4 o o o 3 4 o o - 3 4 o - o 3 4 o - - 
RhAu3I is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Rh(1) is bonded to six equivalent Au(1) atoms to form corner-sharing RhAu6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.35 Å) and three longer (2.73 Å) Rh(1)-Au(1) bond lengths. Au(1) is bonded in a distorted linear geometry to two equivalent Rh(1) and one I(1) atom. The Au(1)-I(1) bond length is 3.32 Å. I(1) is bonded in a 3-coordinate geometry to three equivalent Au(1) atoms.