data_Hf3Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Te
_chemical_formula_sum   'Hf6 Te2'
_cell_volume   173.06
_cell_formula_units_Z   2
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  0.39  0.0  0.79  1.0
  Hf  Hf1  1  0.18  0.0  0.79  1.0
  Hf  Hf2  1  0.79  0.39  0.0  1.0
  Hf  Hf3  1  0.79  0.18  0.0  1.0
  Hf  Hf4  1  0.0  0.79  0.18  1.0
  Hf  Hf5  1  0.0  0.79  0.39  1.0
  Te  Te6  1  0.79  0.79  0.79  1.0
  Te  Te7  1  0.0  0.0  0.0  1.0

data_Hf3Te
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.88
_cell_length_b   7.88
_cell_length_c   9.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Hf3Te
_chemical_formula_sum   'Hf18 Te6'
_cell_volume   519.19
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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  9  0.0  0.61  0.39  1.0
  Hf  Hf1  9  0.01  0.81  0.99  1.0
  Te  Te2  3  0.0  0.0  0.0  1.0
  Te  Te3  3  0.0  0.0  0.79  1.0

Hf Hf Hf Hf Hf Hf Te Te
Hf Hf Hf Hf Hf Hf Te Te 0 1 o o o 0 6 o - o 1 6 - - o 1 7 o o + 2 3 o o o 2 6 o o - 3 6 o - - 3 7 + o o 4 5 o o o 4 6 - o - 4 7 o + o 5 6 - o o 6 7 + + + 
Hf3Te crystallizes in the trigonal R3 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted bent 150 degrees geometry to one Hf(2) and one Te(1) atom. The Hf(1)-Hf(2) bond length is 1.19 Å. The Hf(1)-Te(1) bond length is 2.49 Å. In the second Hf site, Hf(2) is bonded in a distorted single-bond geometry to one Hf(1), one Te(1), and one Te(2) atom. The Hf(2)-Te(1) bond length is 2.49 Å. The Hf(2)-Te(2) bond length is 1.56 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 7-coordinate geometry to three equivalent Hf(1), three equivalent Hf(2), and one Te(2) atom. The Te(1)-Te(2) bond length is 2.06 Å. In the second Te site, Te(2) is bonded in a trigonal planar geometry to three equivalent Hf(2) and one Te(1) atom.