data_HfScTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScTe2
_chemical_formula_sum   'Hf1 Sc1 Te2'
_cell_volume   97.38
_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  0.83  0.83  0.83  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.48  0.48  0.48  1.0
  Te  Te3  1  0.65  0.65  0.65  1.0

data_HfScTe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfScTe2
_chemical_formula_sum   'Hf3 Sc3 Te6'
_cell_volume   292.15
_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  0.17  1.0
  Sc  Sc1  3  0.0  0.0  0.0  1.0
  Te  Te2  3  0.0  0.0  0.35  1.0
  Te  Te3  3  0.0  0.0  0.52  1.0

Hf Sc Te Te
ScHfTe2 crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 7-coordinate geometry to one Hf(1), three equivalent Te(1), and three equivalent Te(2) atoms. The Sc(1)-Hf(1) bond length is 2.20 Å. All Sc(1)-Te(1) bond lengths are 3.49 Å. All Sc(1)-Te(2) bond lengths are 2.99 Å. Hf(1) is bonded to one Sc(1), one Te(2), and three equivalent Te(1) atoms to form distorted corner-sharing HfScTe4 trigonal bipyramids. The Hf(1)-Te(2) bond length is 2.20 Å. All Hf(1)-Te(1) bond lengths are 2.99 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 7-coordinate geometry to three equivalent Sc(1), three equivalent Hf(1), and one Te(2) atom. The Te(1)-Te(2) bond length is 2.20 Å. In the second Te site, Te(2) is bonded in a distorted single-bond geometry to three equivalent Sc(1), one Hf(1), and one Te(1) atom.