data_TiRh4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRh4Au
_chemical_formula_sum   'Ti1 Rh4 Au1'
_cell_volume   94.86
_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
  Ti  Ti5  1  0.0  0.0  0.0  1.0
  Rh  Rh1  1  0.52  0.72  0.52  1.0
  Rh  Rh2  1  0.72  0.52  0.52  1.0
  Rh  Rh3  1  0.72  0.72  0.72  1.0
  Rh  Rh4  1  0.52  0.52  0.72  1.0
  Au  Au0  1  0.43  0.43  0.43  1.0

data_TiRh4Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiRh4Au
_chemical_formula_sum   'Ti3 Rh12 Au3'
_cell_volume   284.59
_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
  Ti  Ti0  3  0.0  0.0  0.0  1.0
  Rh  Rh1  9  0.06  0.13  0.41  1.0
  Rh  Rh2  3  0.0  0.0  0.28  1.0
  Au  Au3  3  0.0  0.0  0.57  1.0

Ti Rh Rh Rh Rh Au
Ti Rh Rh Rh Rh Au 0 3 - - o 0 3 - o - 0 3 o - - 0 2 - - o 0 2 - o - 0 1 - - o 0 1 o - - 0 4 - o - 0 4 o - - 0 5 - o o 0 5 o - o 0 5 o o - 1 4 o o o 1 2 o o o 1 3 o o o 1 5 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 4 5 o o o 
TiRh4Au crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 13-coordinate geometry to four equivalent Rh(2), six equivalent Rh(1), and three equivalent Au(1) atoms. There are three shorter (3.02 Å) and one longer (3.57 Å) Ti(1)-Rh(2) bond length. All Ti(1)-Rh(1) bond lengths are 2.89 Å. All Ti(1)-Au(1) bond lengths are 3.19 Å. There are two inequivalent Rh sites. In the first Rh site, Rh(1) is bonded in a 2-coordinate geometry to two equivalent Ti(1), one Rh(2), two equivalent Rh(1), and two equivalent Au(1) atoms. The Rh(1)-Rh(2) bond length is 1.70 Å. Both Rh(1)-Rh(1) bond lengths are 0.98 Å. There is one shorter (2.06 Å) and one longer (3.25 Å) Rh(1)-Au(1) bond length. In the second Rh site, Rh(2) is bonded in a 10-coordinate geometry to four equivalent Ti(1), three equivalent Rh(1), and three equivalent Au(1) atoms. All Rh(2)-Au(1) bond lengths are 3.01 Å. Au(1) is bonded in a 12-coordinate geometry to three equivalent Ti(1), three equivalent Rh(2), and six equivalent Rh(1) atoms.