data_HfTi2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2Te
_chemical_formula_sum   'Hf1 Ti2 Te1'
_cell_volume   74.38
_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  Hf0  1  0.34  0.34  0.34  1.0
  Ti  Ti2  1  0.01  0.01  0.01  1.0
  Ti  Ti3  1  0.67  0.67  0.67  1.0
  Te  Te1  1  0.0  0.0  0.0  1.0

data_HfTi2Te
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   11.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfTi2Te
_chemical_formula_sum   'Hf3 Ti6 Te3'
_cell_volume   223.14
_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  0.66  1.0
  Ti  Ti1  3  0.0  0.0  0.33  1.0
  Ti  Ti2  3  0.0  0.0  0.99  1.0
  Te  Te3  3  0.0  0.0  0.0  1.0

Hf Ti Ti Te
Hf Ti Ti Te 0 3 o o + 0 3 o + o 0 3 + o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 3 o o o 1 2 o - - 1 2 - o - 1 2 - - o 2 3 o + + 2 3 + o + 2 3 + + o 
HfTi2Te crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 11-coordinate geometry to four equivalent Ti(1), four equivalent Ti(2), and three equivalent Te(1) atoms. There are three shorter (2.73 Å) and one longer (3.83 Å) Hf(1)-Ti(1) bond length. There are three shorter (2.73 Å) and one longer (3.83 Å) Hf(1)-Ti(2) bond length. All Hf(1)-Te(1) bond lengths are 2.73 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to four equivalent Hf(1) and one Te(1) atom. The Ti(1)-Te(1) bond length is 0.08 Å. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to four equivalent Hf(1) and three equivalent Te(1) atoms. All Ti(2)-Te(1) bond lengths are 2.73 Å. Te(1) is bonded in a single-bond geometry to three equivalent Hf(1), one Ti(1), and three equivalent Ti(2) atoms.