data_Hf16Si7Ni6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.08
_cell_length_b   9.08
_cell_length_c   9.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf16Si7Ni6
_chemical_formula_sum   'Hf16 Si7 Ni6'
_cell_volume   529.14
_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  0.98  0.98  0.86  1.0
  Hf  Hf1  1  0.86  0.86  0.86  1.0
  Hf  Hf2  1  0.98  0.86  0.98  1.0
  Hf  Hf3  1  0.86  0.98  0.98  1.0
  Hf  Hf4  1  0.98  0.98  0.98  1.0
  Hf  Hf5  1  0.86  0.86  0.98  1.0
  Hf  Hf6  1  0.86  0.98  0.86  1.0
  Hf  Hf7  1  0.98  0.86  0.86  1.0
  Hf  Hf8  1  0.81  0.81  0.61  1.0
  Hf  Hf9  1  0.61  0.61  0.61  1.0
  Hf  Hf10  1  0.81  0.61  0.81  1.0
  Hf  Hf11  1  0.61  0.81  0.81  1.0
  Hf  Hf12  1  0.23  0.23  0.23  1.0
  Hf  Hf13  1  0.03  0.03  0.23  1.0
  Hf  Hf14  1  0.03  0.23  0.03  1.0
  Hf  Hf15  1  0.23  0.03  0.03  1.0
  Si  Si22  1  0.21  0.0  0.21  1.0
  Si  Si23  1  0.21  0.42  0.21  1.0
  Si  Si24  1  0.0  0.21  0.21  1.0
  Si  Si25  1  0.42  0.21  0.21  1.0
  Si  Si26  1  0.21  0.21  0.42  1.0
  Si  Si27  1  0.21  0.21  0.0  1.0
  Si  Si28  1  0.0  0.0  0.0  1.0
  Ni  Ni16  1  0.42  0.31  0.42  1.0
  Ni  Ni17  1  0.42  0.53  0.42  1.0
  Ni  Ni18  1  0.31  0.42  0.42  1.0
  Ni  Ni19  1  0.53  0.42  0.42  1.0
  Ni  Ni20  1  0.42  0.42  0.53  1.0
  Ni  Ni21  1  0.42  0.42  0.31  1.0

data_Hf16Si7Ni6
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.08
_cell_length_b   9.08
_cell_length_c   22.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf16Si7Ni6
_chemical_formula_sum   'Hf48 Si21 Ni18'
_cell_volume   1587.42
_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  9  0.04  0.08  0.1  1.0
  Hf  Hf1  9  0.07  0.13  0.9  1.0
  Hf  Hf2  9  0.08  0.04  0.06  1.0
  Hf  Hf3  9  0.13  0.07  0.26  1.0
  Hf  Hf4  3  0.0  0.0  0.02  1.0
  Hf  Hf5  3  0.0  0.0  0.14  1.0
  Hf  Hf6  3  0.0  0.0  0.39  1.0
  Hf  Hf7  3  0.0  0.0  0.77  1.0
  Si  Si8  9  0.07  0.14  0.72  1.0
  Si  Si9  9  0.14  0.07  0.86  1.0
  Si  Si10  3  0.0  0.0  -0.0  1.0
  Ni  Ni11  9  0.04  0.07  0.54  1.0
  Ni  Ni12  9  0.07  0.04  0.62  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Si Si Si Si Si Si Si Ni Ni Ni Ni Ni Ni
Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Si Si Si Si Si Si Si Ni Ni Ni Ni Ni Ni 0 7 o o o 0 2 o o o 0 6 o o o 0 3 o o o 0 4 o o o 1 7 o o o 1 6 o o o 1 5 o o o 2 5 o o o 2 3 o o o 2 7 o o o 2 4 o o o 3 5 o o o 3 6 o o o 3 4 o o o 4 22 + + + 5 7 o o o 5 6 o o o 6 7 o o o 8 10 o o o 8 11 o o o 8 9 o o o 9 27 o o o 9 26 o o o 9 24 o o o 9 11 o o o 9 10 o o o 10 11 o o o 12 20 o o o 12 19 o o o 12 17 o o o 13 16 o o o 13 18 o o o 14 18 o o o 14 21 o o o 15 16 o o o 15 21 o o o 17 20 o o o 17 19 o o o 19 20 o o o 23 25 o o o 23 28 o o o 24 27 o o o 24 26 o o o 25 28 o o o 26 27 o o o 