data_Hf4Si7Ni4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.66
_cell_length_b   9.66
_cell_length_c   9.66
_cell_angle_alpha   94.65
_cell_angle_beta   94.65
_cell_angle_gamma   146.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4Si7Ni4
_chemical_formula_sum   'Hf8 Si14 Ni8'
_cell_volume   472.1
_cell_formula_units_Z   2
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  0.22  0.33  0.38  1.0
  Hf  Hf1  1  0.78  0.76  0.38  1.0
  Hf  Hf2  1  0.33  0.78  0.38  1.0
  Hf  Hf3  1  0.76  0.22  0.38  1.0
  Hf  Hf4  1  0.33  0.22  0.38  1.0
  Hf  Hf5  1  0.76  0.78  0.38  1.0
  Hf  Hf6  1  0.22  0.76  0.38  1.0
  Hf  Hf7  1  0.78  0.33  0.38  1.0
  Si  Si16  1  0.69  0.0  0.0  1.0
  Si  Si17  1  0.41  0.0  0.0  1.0
  Si  Si18  1  0.0  0.41  0.0  1.0
  Si  Si19  1  0.0  0.69  0.0  1.0
  Si  Si20  1  0.0  0.0  0.4  1.0
  Si  Si21  1  0.0  0.0  0.1  1.0
  Si  Si22  1  0.65  0.35  0.75  1.0
  Si  Si23  1  0.35  0.65  0.75  1.0
  Si  Si24  1  0.9  0.9  0.0  1.0
  Si  Si25  1  0.65  0.65  0.75  1.0
  Si  Si26  1  0.34  0.0  0.75  1.0
  Si  Si27  1  0.21  0.55  0.0  1.0
  Si  Si28  1  0.55  0.21  0.0  1.0
  Si  Si29  1  0.0  0.34  0.75  1.0
  Ni  Ni8  1  0.45  0.55  0.75  1.0
  Ni  Ni9  1  0.55  0.45  0.75  1.0
  Ni  Ni10  1  0.09  0.09  0.0  1.0
  Ni  Ni11  1  0.45  0.45  0.75  1.0
  Ni  Ni12  1  0.94  0.0  0.0  1.0
  Ni  Ni13  1  0.16  0.0  0.0  1.0
  Ni  Ni14  1  0.0  0.16  0.0  1.0
  Ni  Ni15  1  0.0  0.94  0.0  1.0

data_Hf4Si7Ni4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.5
_cell_length_b   18.52
_cell_length_c   9.66
_cell_angle_alpha   90.0
_cell_angle_beta   106.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf4Si7Ni4
_chemical_formula_sum   'Hf16 Si28 Ni16'
_cell_volume   944.21
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.1  0.06  0.38  1.0
  Hf  Hf1  4  0.1  0.49  0.38  1.0
  Hf  Hf2  4  0.32  0.27  0.38  1.0
  Hf  Hf3  4  0.39  0.23  0.38  1.0
  Si  Si4  4  0.08  0.33  0.75  1.0
  Si  Si5  4  0.12  0.33  0.0  1.0
  Si  Si6  4  0.15  0.15  0.0  1.0
  Si  Si7  4  0.25  0.15  0.75  1.0
  Si  Si8  4  0.3  0.3  0.0  1.0
  Si  Si9  2  0.1  0.0  0.0  1.0
  Si  Si10  2  0.1  0.0  0.1  1.0
  Si  Si11  2  0.11  0.0  0.75  1.0
  Si  Si12  2  0.4  0.0  0.4  1.0
  Ni  Ni13  4  0.03  0.03  0.0  1.0
  Ni  Ni14  4  0.25  0.05  0.75  1.0
  Ni  Ni15  4  0.42  0.42  0.0  1.0
  Ni  Ni16  2  0.3  0.0  0.75  1.0
  Ni  Ni17  2  0.41  0.5  0.0  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Si Si Si Si Si Si Si Si Si Si Si Si Si Si Ni Ni Ni Ni Ni Ni Ni Ni
Hf Hf Hf Hf Hf Hf Hf Hf Si Si Si Si Si Si Si Si Si Si Si Si Si Si Ni Ni Ni Ni Ni Ni Ni Ni 0 12 o o o 0 4 o o o 1 5 o o o 1 12 + + o 2 6 o o o 3 7 o o o 4 12 o o o 5 12 + + o 8 10 + o o 8 28 + o o 9 20 o o o 9 11 o - o 10 19 o o o 11 27 o + o 13 16 - - o 13 26 - o o 13 29 o - o 13 24 o o o 14 18 o o o 14 23 o o o 15 21 o o o 15 22 o o o 16 26 o + o 16 29 + o o 16 24 + + o 17 25 o o o 17 22 o o o 17 23 o o o 22 25 o o o 23 25 o o o 24 26 - o o 24 29 o - o 26 28 + o o 27 29 o - o 