data_TiGa3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGa3Au
_chemical_formula_sum   'Ti1 Ga3 Au1'
_cell_volume   116.37
_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  Ti4  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.44  0.0  0.44  1.0
  Ga  Ga2  1  0.44  0.44  0.0  1.0
  Ga  Ga3  1  0.0  0.44  0.44  1.0
  Au  Au0  1  0.44  0.44  0.44  1.0

data_TiGa3Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.9
_cell_length_b   6.9
_cell_length_c   8.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiGa3Au
_chemical_formula_sum   'Ti3 Ga9 Au3'
_cell_volume   349.1
_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
  Ga  Ga1  9  0.04  0.52  0.96  1.0
  Au  Au2  3  0.0  0.0  0.44  1.0

Ti Ga Ga Ga Au
TiAuGa3 crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 9-coordinate geometry to nine equivalent Ga(1) atoms. There are three shorter (3.05 Å) and six longer (3.48 Å) Ti(1)-Ga(1) bond lengths. Au(1) is bonded to six equivalent Ga(1) atoms to form corner-sharing AuGa6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.15 Å) and three longer (2.73 Å) Au(1)-Ga(1) bond lengths. Ga(1) is bonded in a 2-coordinate geometry to three equivalent Ti(1) and two equivalent Au(1) atoms.