data_HfAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.36
_cell_length_b   8.66
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAl
_chemical_formula_sum   'Hf12 Al12'
_cell_volume   459.38
_cell_formula_units_Z   12
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  0.24  0.08  0.42  1.0
  Hf  Hf13  1  0.12  0.58  0.25  1.0
  Hf  Hf14  1  0.12  0.4  0.42  1.0
  Hf  Hf15  1  0.24  0.25  0.25  1.0
  Hf  Hf16  1  0.42  0.46  0.42  1.0
  Hf  Hf17  1  0.95  0.2  0.25  1.0
  Hf  Hf18  1  0.95  0.13  0.42  1.0
  Hf  Hf19  1  0.42  0.52  0.25  1.0
  Hf  Hf20  1  0.62  0.49  0.0  1.0
  Hf  Hf21  1  0.74  0.16  0.83  1.0
  Hf  Hf22  1  0.74  0.16  0.0  1.0
  Hf  Hf23  1  0.62  0.49  0.83  1.0
  Al  Al0  1  0.98  0.11  0.42  1.0
  Al  Al1  1  0.38  0.54  0.25  1.0
  Al  Al2  1  0.38  0.44  0.42  1.0
  Al  Al3  1  0.98  0.22  0.25  1.0
  Al  Al4  1  0.47  0.73  0.42  1.0
  Al  Al5  1  0.89  0.93  0.25  1.0
  Al  Al6  1  0.89  0.4  0.42  1.0
  Al  Al7  1  0.47  0.25  0.25  1.0
  Al  Al8  1  0.72  0.49  0.0  1.0
  Al  Al9  1  0.64  0.16  0.83  1.0
  Al  Al10  1  0.64  0.16  0.0  1.0
  Al  Al11  1  0.72  0.49  0.83  1.0

data_HfAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.67
_cell_length_b   8.66
_cell_length_c   9.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAl
_chemical_formula_sum   'Hf12 Al12'
_cell_volume   459.38
_cell_formula_units_Z   12
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  0.84  0.26  1.0
  Hf  Hf1  1  0.0  0.51  0.38  1.0
  Hf  Hf2  1  0.17  0.51  0.38  1.0
  Hf  Hf3  1  0.17  0.84  0.26  1.0
  Hf  Hf4  1  0.58  0.54  0.58  1.0
  Hf  Hf5  1  0.58  0.6  0.88  1.0
  Hf  Hf6  1  0.58  0.87  0.05  1.0
  Hf  Hf7  1  0.58  0.92  0.76  1.0
  Hf  Hf8  1  0.75  0.42  0.88  1.0
  Hf  Hf9  1  0.75  0.48  0.58  1.0
  Hf  Hf10  1  0.75  0.75  0.76  1.0
  Hf  Hf11  1  0.75  0.8  0.05  1.0
  Al  Al12  1  0.0  0.51  0.28  1.0
  Al  Al13  1  0.0  0.84  0.36  1.0
  Al  Al14  1  0.17  0.51  0.28  1.0
  Al  Al15  1  0.17  0.84  0.36  1.0
  Al  Al16  1  0.58  0.27  0.53  1.0
  Al  Al17  1  0.58  0.56  0.62  1.0
  Al  Al18  1  0.58  0.6  0.11  1.0
  Al  Al19  1  0.58  0.89  0.02  1.0
  Al  Al20  1  0.75  0.07  0.11  1.0
  Al  Al21  1  0.75  0.46  0.62  1.0
  Al  Al22  1  0.75  0.75  0.53  1.0
  Al  Al23  1  0.75  0.78  0.02  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Al Al Al Al Al Al Al Al Al Al Al Al
Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Al Al Al Al Al Al Al Al Al Al Al Al 0 3 o o o 1 2 o o o 2 15 - o o 2 18 - o o 2 3 o o o 3 19 o o o 3 14 o o o 4 14 o o o 4 16 o o o 4 19 o o o 5 15 o o o 5 17 o - o 5 18 o o o 6 12 o o o 6 17 o - o 6 18 o o o 7 13 o o o 7 16 o o o 7 19 o o o 8 11 o o - 8 20 o o o 9 21 o o o 9 10 o o + 10 22 o o o 11 23 o o o 12 17 o - o 13 16 o o o 14 19 o o o 15 18 o o o 19 22 o o o 20 23 o o - 21 22 o o + 