data_Hf17Al12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.03
_cell_length_b   9.03
_cell_length_c   9.03
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf17Al12
_chemical_formula_sum   'Hf17 Al12'
_cell_volume   566.52
_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  Hf12  1  0.46  0.66  0.46  1.0
  Hf  Hf13  1  0.75  0.45  0.75  1.0
  Hf  Hf14  1  0.46  0.77  0.54  1.0
  Hf  Hf15  1  0.54  0.77  0.46  1.0
  Hf  Hf16  1  0.46  0.54  0.77  1.0
  Hf  Hf17  1  0.54  0.46  0.77  1.0
  Hf  Hf18  1  0.75  0.75  0.45  1.0
  Hf  Hf19  1  0.46  0.46  0.66  1.0
  Hf  Hf20  1  0.77  0.54  0.46  1.0
  Hf  Hf21  1  0.77  0.46  0.54  1.0
  Hf  Hf22  1  0.66  0.46  0.46  1.0
  Hf  Hf23  1  0.45  0.75  0.75  1.0
  Hf  Hf24  1  0.8  0.2  0.8  1.0
  Hf  Hf25  1  0.41  0.41  0.41  1.0
  Hf  Hf26  1  0.8  0.8  0.2  1.0
  Hf  Hf27  1  0.2  0.8  0.8  1.0
  Hf  Hf28  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.28  0.68  0.28  1.0
  Al  Al1  1  0.93  0.89  0.93  1.0
  Al  Al2  1  0.07  0.53  0.93  1.0
  Al  Al3  1  0.93  0.53  0.07  1.0
  Al  Al4  1  0.07  0.93  0.53  1.0
  Al  Al5  1  0.93  0.07  0.53  1.0
  Al  Al6  1  0.93  0.93  0.89  1.0
  Al  Al7  1  0.28  0.28  0.68  1.0
  Al  Al8  1  0.53  0.93  0.07  1.0
  Al  Al9  1  0.53  0.07  0.93  1.0
  Al  Al10  1  0.68  0.28  0.28  1.0
  Al  Al11  1  0.89  0.93  0.93  1.0

data_Hf17Al12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.74
_cell_length_b   14.74
_cell_length_c   9.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf17Al12
_chemical_formula_sum   'Hf51 Al36'
_cell_volume   1699.56
_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  0.18  0.05  0.59  1.0
  Hf  Hf1  9  0.1  0.2  0.65  1.0
  Hf  Hf2  9  0.13  0.07  0.53  1.0
  Hf  Hf3  9  0.2  0.4  0.6  1.0
  Hf  Hf4  3  0.0  0.0  -0.0  1.0
  Hf  Hf5  3  0.0  0.0  0.41  1.0
  Al  Al6  18  0.02  0.44  0.51  1.0
  Al  Al7  9  0.01  0.02  0.92  1.0
  Al  Al8  9  0.2  0.4  0.08  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Al Al Al Al Al Al Al Al Al Al Al Al
Hf17Al12 crystallizes in the trigonal R3m space group. There are six inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 2-coordinate geometry to one Hf(5), two equivalent Hf(3), and one Al(1) atom. The Hf(1)-Hf(5) bond length is 1.98 Å. Both Hf(1)-Hf(3) bond lengths are 0.95 Å. The Hf(1)-Al(1) bond length is 2.01 Å. In the second Hf site, Hf(2) is bonded in a 6-coordinate geometry to one Hf(4), two equivalent Hf(3), one Al(2), and two equivalent Al(3) atoms. The Hf(2)-Hf(4) bond length is 2.61 Å. Both Hf(2)-Hf(3) bond lengths are 2.03 Å. The Hf(2)-Al(2) bond length is 3.31 Å. Both Hf(2)-Al(3) bond lengths are 2.50 Å. In the third Hf site, Hf(3) is bonded in a 4-coordinate geometry to one Hf(1), one Hf(2), one Hf(3), and one Al(1) atom. The Hf(3)-Hf(3) bond length is 1.03 Å. The Hf(3)-Al(1) bond length is 1.99 Å. In the fourth Hf site, Hf(4) is bonded in a 4-coordinate geometry to one Hf(2) and four equivalent Al(3) atoms. There are two shorter (2.69 Å) and two longer (3.08 Å) Hf(4)-Al(3) bond lengths. In the fifth Hf site, Hf(5) is bonded in a 3-coordinate geometry to three equivalent Hf(1) atoms. In the sixth Hf site, Hf(6) is bonded in a 3-coordinate geometry to three equivalent Al(2) atoms. All Hf(6)-Al(2) bond lengths are 0.81 Å. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 5-coordinate geometry to one Hf(1), two equivalent Hf(3), and two equivalent Al(3) atoms. Both Al(1)-Al(3) bond lengths are 2.65 Å. In the second Al site, Al(2) is bonded in a 3-coordinate geometry to one Hf(2), one Hf(6), and two equivalent Al(2) atoms. Both Al(2)-Al(2) bond lengths are 0.53 Å. In the third Al site, Al(3) is bonded in a 4-coordinate geometry to one Hf(2), two equivalent Hf(4), one Al(1), and one Al(3) atom. The Al(3)-Al(3) bond length is 2.08 Å.