data_HfReTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   9.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfReTe2
_chemical_formula_sum   'Hf1 Re1 Te2'
_cell_volume   86.83
_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  0.0  0.0  0.0  1.0
  Re  Re1  1  0.0  0.0  0.53  1.0
  Te  Te2  1  0.68  0.0  0.66  1.0
  Te  Te3  1  0.68  0.0  0.4  1.0

data_HfReTe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.31
_cell_length_b   5.78
_cell_length_c   9.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfReTe2
_chemical_formula_sum   'Hf2 Re2 Te4'
_cell_volume   173.67
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.0  0.0  0.53  1.0
  Te  Te2  2  0.18  0.5  0.4  1.0
  Te  Te3  2  0.18  0.5  0.66  1.0

Hf Re Te Te
Hf Re Te Te 0 0 + + o 0 0 o + o 0 0 + o o 0 2 - o - 0 2 o o - 0 3 - o o 1 3 - o o 1 2 - o o 
HfReTe2 crystallizes in the triclinic P1 space group. Hf(1) is bonded in a 9-coordinate geometry to six equivalent Hf(1), one Te(2), and two equivalent Te(1) atoms. There are four shorter (3.31 Å) and two longer (3.35 Å) Hf(1)-Hf(1) bond lengths. The Hf(1)-Te(2) bond length is 3.75 Å. There is one shorter (3.25 Å) and one longer (3.80 Å) Hf(1)-Te(1) bond length. Re(1) is bonded in a distorted L-shaped geometry to one Te(1) and one Te(2) atom. The Re(1)-Te(1) bond length is 1.61 Å. The Re(1)-Te(2) bond length is 1.61 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted single-bond geometry to two equivalent Hf(1) and one Re(1) atom. In the second Te site, Te(2) is bonded in a distorted single-bond geometry to one Hf(1) and one Re(1) atom.