data_Ti2CdAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CdAu
_chemical_formula_sum   'Ti2 Cd1 Au1'
_cell_volume   71.9
_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  Ti2  1  0.65  0.65  0.65  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.3  0.3  0.3  1.0
  Au  Au0  1  0.95  0.95  0.95  1.0

data_Ti2CdAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   11.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti2CdAu
_chemical_formula_sum   'Ti6 Cd3 Au3'
_cell_volume   215.71
_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
  Ti  Ti1  3  0.0  0.0  0.35  1.0
  Cd  Cd2  3  0.0  0.0  0.7  1.0
  Au  Au3  3  0.0  0.0  0.05  1.0

Ti Ti Cd Au
Ti2AuCd crystallizes in the trigonal R3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Au(1) and three equivalent Cd(1) atoms to form a mixture of distorted corner and edge-sharing TiCd3Au4 hexagonal pyramids. There are three shorter (2.72 Å) and one longer (3.44 Å) Ti(1)-Au(1) bond length. All Ti(1)-Cd(1) bond lengths are 2.70 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Au(1) and four equivalent Cd(1) atoms. The Ti(2)-Au(1) bond length is 0.56 Å. There are three shorter (2.72 Å) and one longer (3.44 Å) Ti(2)-Cd(1) bond length. Au(1) is bonded in a single-bond geometry to one Ti(2), four equivalent Ti(1), and three equivalent Cd(1) atoms. All Au(1)-Cd(1) bond lengths are 2.70 Å. Cd(1) is bonded in a 10-coordinate geometry to three equivalent Ti(1), four equivalent Ti(2), and three equivalent Au(1) atoms.