data_TaTi4Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi4Cd
_chemical_formula_sum   'Ta1 Ti4 Cd1'
_cell_volume   106.9
_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
  Ta  Ta1  1  0.88  0.88  0.88  1.0
  Ti  Ti2  1  0.85  0.85  0.69  1.0
  Ti  Ti3  1  0.85  0.69  0.85  1.0
  Ti  Ti4  1  0.69  0.85  0.85  1.0
  Ti  Ti5  1  0.69  0.69  0.69  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0

data_TaTi4Cd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   13.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaTi4Cd
_chemical_formula_sum   'Ta3 Ti12 Cd3'
_cell_volume   320.7
_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
  Ta  Ta0  3  0.0  0.0  0.12  1.0
  Ti  Ti1  9  0.11  0.05  0.21  1.0
  Ti  Ti2  3  0.0  0.0  0.31  1.0
  Cd  Cd3  3  0.0  0.0  0.0  1.0

Ta Ti Ti Ti Ti Cd
Ta Ti Ti Ti Ti Cd 0 3 o o o 0 2 o o o 0 1 o o o 0 5 + + + 1 2 o o o 1 3 o o o 1 4 o o o 2 3 o o o 2 4 o o o 3 4 o o o 
Ti4TaCd crystallizes in the trigonal R3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one Ti(2), two equivalent Ti(1), one Ta(1), and one Cd(1) atom. The Ti(1)-Ti(2) bond length is 1.47 Å. Both Ti(1)-Ti(1) bond lengths are 0.85 Å. The Ti(1)-Ta(1) bond length is 1.27 Å. The Ti(1)-Cd(1) bond length is 3.07 Å. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to three equivalent Ti(1) and three equivalent Cd(1) atoms. All Ti(2)-Cd(1) bond lengths are 3.09 Å. Ta(1) is bonded in a distorted single-bond geometry to three equivalent Ti(1) and one Cd(1) atom. The Ta(1)-Cd(1) bond length is 1.52 Å. Cd(1) is bonded in a single-bond geometry to three equivalent Ti(1), three equivalent Ti(2), and one Ta(1) atom.