data_Hf17Te12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.65
_cell_length_b   9.65
_cell_length_c   9.65
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf17Te12
_chemical_formula_sum   'Hf17 Te12'
_cell_volume   690.91
_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  0.53  0.4  0.53  1.0
  Hf  Hf1  1  0.04  0.83  0.04  1.0
  Hf  Hf2  1  0.53  0.74  0.47  1.0
  Hf  Hf3  1  0.47  0.74  0.53  1.0
  Hf  Hf4  1  0.53  0.47  0.74  1.0
  Hf  Hf5  1  0.47  0.53  0.74  1.0
  Hf  Hf6  1  0.04  0.04  0.83  1.0
  Hf  Hf7  1  0.53  0.53  0.4  1.0
  Hf  Hf8  1  0.74  0.47  0.53  1.0
  Hf  Hf9  1  0.74  0.53  0.47  1.0
  Hf  Hf10  1  0.4  0.53  0.53  1.0
  Hf  Hf11  1  0.83  0.04  0.04  1.0
  Hf  Hf12  1  0.59  0.41  0.59  1.0
  Hf  Hf13  1  0.98  0.98  0.98  1.0
  Hf  Hf14  1  0.59  0.59  0.41  1.0
  Hf  Hf15  1  0.41  0.59  0.59  1.0
  Hf  Hf16  1  0.0  0.0  0.0  1.0
  Te  Te17  1  0.42  0.99  0.42  1.0
  Te  Te18  1  0.15  0.56  0.15  1.0
  Te  Te19  1  0.85  0.58  0.15  1.0
  Te  Te20  1  0.15  0.58  0.85  1.0
  Te  Te21  1  0.85  0.15  0.58  1.0
  Te  Te22  1  0.15  0.85  0.58  1.0
  Te  Te23  1  0.15  0.15  0.56  1.0
  Te  Te24  1  0.42  0.42  0.99  1.0
  Te  Te25  1  0.58  0.15  0.85  1.0
  Te  Te26  1  0.58  0.85  0.15  1.0
  Te  Te27  1  0.99  0.42  0.42  1.0
  Te  Te28  1  0.56  0.15  0.15  1.0

data_Hf17Te12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.75
_cell_length_b   15.75
_cell_length_c   9.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf17Te12
_chemical_formula_sum   'Hf51 Te36'
_cell_volume   2072.72
_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+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'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  18  0.16  0.05  0.58  1.0
  Hf  Hf1  9  0.04  0.09  0.49  1.0
  Hf  Hf2  9  0.06  0.12  0.53  1.0
  Hf  Hf3  9  0.07  0.14  0.97  1.0
  Hf  Hf4  3  0.0  0.0  0.0  1.0
  Hf  Hf5  3  0.0  0.0  0.98  1.0
  Te  Te6  18  0.05  0.38  0.53  1.0
  Te  Te7  9  0.05  0.52  0.95  1.0
  Te  Te8  9  0.2  0.39  0.95  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Te Te Te Te Te Te Te Te Te Te Te Te
Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Te Te Te Te Te Te Te Te Te Te Te Te 0 12 o o o 0 17 o - o 1 16 o + o 1 13 - o - 1 17 o o o 1 18 o o o 1 19 - o o 1 20 o o - 2 3 o o o 2 17 o o o 2 18 o o o 2 21 o + o 2 26 o o o 3 17 o o o 3 18 o o o 3 22 o o o 3 25 o + o 4 5 o o o 4 19 o o + 4 23 o o o 4 24 o o o 4 25 o o o 5 20 o o o 5 23 o o o 5 24 o o o 5 26 o o + 6 16 o o + 6 13 - - o 6 21 - o o 6 22 o - o 6 23 o o o 6 24 o o o 7 14 o o o 7 24 o o - 8 9 o o o 8 20 + o o 8 21 o o o 8 27 o o o 8 28 o o o 9 19 o o o 9 22 + o o 9 27 o o o 9 28 o o o 10 15 o o o 10 27 - o o 11 16 + o o 11 13 o - - 11 25 o o - 11 26 o - o 11 27 o o o 11 28 o o o 12 17 o - o 13 16 + + + 14 24 o o - 15 27 - o o 17 18 o o o 17 22 o o o 17 23 o + o 17 26 o o o 17 28 o + o 17 21 o + o 17 25 o + o 18 20 o o - 18 19 - o o 18 24 o o - 18 27 - o o 19 25 o o - 19 24 o o - 19 27 o o o 19 22 + o o 20 27 - o o 20 21 - o o 20 24 o o o 20 26 o o + 21 26 o - o 21 23 + o o 21 27 o o o 22 23 o + o 22 27 - o o 22 25 o + o 23 24 o o o 23 27 - o o 24 26 o o + 24 25 o o o 24 28 o o + 25 28 o o + 26 28 o + o 27 28 o o o 
Hf17Te12 crystallizes in the trigonal R3m space group. There are six inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Hf(4) and one Te(1) atom. The Hf(1)-Hf(4) bond length is 0.60 Å. The Hf(1)-Te(1) bond length is 3.37 Å. In the second Hf site, Hf(2) is bonded in a distorted hexagonal planar geometry to one Hf(5), one Hf(6), one Te(1), one Te(2), and two equivalent Te(3) atoms. The Hf(2)-Hf(5) bond length is 1.90 Å. The Hf(2)-Hf(6) bond length is 1.92 Å. The Hf(2)-Te(1) bond length is 3.58 Å. The Hf(2)-Te(2) bond length is 3.43 Å. Both Hf(2)-Te(3) bond lengths are 3.24 Å. In the third Hf site, Hf(3) is bonded in a distorted single-bond geometry to one Hf(3), one Te(1), one Te(2), and two equivalent Te(3) atoms. The Hf(3)-Hf(3) bond length is 0.94 Å. The Hf(3)-Te(1) bond length is 3.10 Å. The Hf(3)-Te(2) bond length is 3.28 Å. There is one shorter (3.65 Å) and one longer (3.72 Å) Hf(3)-Te(3) bond length. In the fourth Hf site, Hf(4) is bonded in a single-bond geometry to one Hf(1) and one Te(1) atom. The Hf(4)-Te(1) bond length is 3.32 Å. In the fifth Hf site, Hf(5) is bonded in a single-bond geometry to one Hf(6) and three equivalent Hf(2) atoms. The Hf(5)-Hf(6) bond length is 0.19 Å. In the sixth Hf site, Hf(6) is bonded in a single-bond geometry to one Hf(5) and three equivalent Hf(2) atoms. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 5-coordinate geometry to one Hf(1), one Hf(2), one Hf(4), and two equivalent Hf(3) atoms. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to one Hf(2), two equivalent Hf(3), and two equivalent Te(3) atoms. Both Te(2)-Te(3) bond lengths are 2.90 Å. In the third Te site, Te(3) is bonded in a 4-coordinate geometry to one Hf(2), two equivalent Hf(3), and one Te(2) atom.