data_HfTi4Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi4Cd
_chemical_formula_sum   'Hf1 Ti4 Cd1'
_cell_volume   112.0
_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
  Hf  Hf1  1  0.91  0.91  0.91  1.0
  Ti  Ti2  1  0.89  0.89  0.76  1.0
  Ti  Ti3  1  0.89  0.76  0.89  1.0
  Ti  Ti4  1  0.76  0.89  0.89  1.0
  Ti  Ti5  1  0.76  0.76  0.76  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0

data_HfTi4Cd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   13.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfTi4Cd
_chemical_formula_sum   'Hf3 Ti12 Cd3'
_cell_volume   336.01
_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
  Hf  Hf0  3  0.0  0.0  0.09  1.0
  Ti  Ti1  9  0.09  0.04  0.15  1.0
  Ti  Ti2  3  0.0  0.0  0.24  1.0
  Cd  Cd3  3  0.0  0.0  0.0  1.0

Hf Ti Ti Ti Ti Cd
HfTi4Cd crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 4-coordinate geometry to three equivalent Ti(1) and one Cd(1) atom. All Hf(1)-Ti(1) bond lengths are 0.95 Å. The Hf(1)-Cd(1) bond length is 1.15 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 3-coordinate geometry to one Hf(1), one Ti(2), and two equivalent Ti(1) atoms. The Ti(1)-Ti(2) bond length is 1.25 Å. Both Ti(1)-Ti(1) bond lengths are 0.72 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 3.36 Å. Cd(1) is bonded in a single-bond geometry to one Hf(1) and three equivalent Ti(2) atoms.