data_HfTe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTe2Au
_chemical_formula_sum   'Hf1 Te2 Au1'
_cell_volume   93.94
_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  0.0  0.0  0.0  1.0
  Te  Te2  1  0.41  0.41  0.41  1.0
  Te  Te3  1  0.8  0.8  0.8  1.0
  Au  Au0  1  0.61  0.61  0.61  1.0

data_HfTe2Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfTe2Au
_chemical_formula_sum   'Hf3 Te6 Au3'
_cell_volume   281.81
_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  0.0  1.0
  Te  Te1  3  0.0  0.0  0.2  1.0
  Te  Te2  3  0.0  0.0  0.59  1.0
  Au  Au3  3  0.0  0.0  0.39  1.0

Hf Te Te Au
Hf Te Te Au 0 2 - - - 0 2 - - o 0 2 o - - 0 2 - o - 0 3 - - o 0 3 - o - 0 3 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 o o o 
HfAuTe2 crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 10-coordinate geometry to three equivalent Au(1), three equivalent Te(1), and four equivalent Te(2) atoms. All Hf(1)-Au(1) bond lengths are 3.04 Å. All Hf(1)-Te(1) bond lengths are 3.11 Å. There is one shorter (2.45 Å) and three longer (3.41 Å) Hf(1)-Te(2) bond lengths. Au(1) is bonded in a 5-coordinate geometry to three equivalent Hf(1), one Te(1), and one Te(2) atom. The Au(1)-Te(1) bond length is 2.45 Å. The Au(1)-Te(2) bond length is 2.45 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Hf(1) and one Au(1) atom to form distorted corner-sharing TeHf3Au tetrahedra. In the second Te site, Te(2) is bonded in a linear geometry to four equivalent Hf(1) and one Au(1) atom.