data_Hf2FeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.79
_cell_length_b   10.79
_cell_length_c   10.79
_cell_angle_alpha   149.09
_cell_angle_beta   137.86
_cell_angle_gamma   53.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2FeSi
_chemical_formula_sum   'Hf12 Fe6 Si6'
_cell_volume   430.48
_cell_formula_units_Z   6
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  Hf6  1  0.0  0.0  0.61  1.0
  Hf  Hf7  1  0.0  0.0  0.69  1.0
  Hf  Hf8  1  0.88  0.0  0.31  1.0
  Hf  Hf9  1  0.0  0.88  0.34  1.0
  Hf  Hf10  1  0.54  0.0  0.0  1.0
  Hf  Hf11  1  0.21  0.0  0.0  1.0
  Hf  Hf12  1  0.32  0.0  0.65  1.0
  Hf  Hf13  1  0.56  0.88  0.0  1.0
  Hf  Hf14  1  0.0  0.99  0.55  1.0
  Hf  Hf15  1  0.88  0.89  0.1  1.0
  Hf  Hf16  1  0.88  0.11  0.1  1.0
  Hf  Hf17  1  0.0  0.77  0.55  1.0
  Fe  Fe0  1  0.0  0.0  0.17  1.0
  Fe  Fe1  1  0.0  0.0  0.13  1.0
  Fe  Fe2  1  0.0  0.0  0.27  1.0
  Fe  Fe3  1  0.88  0.88  0.38  1.0
  Fe  Fe4  1  0.0  0.0  0.03  1.0
  Fe  Fe5  1  0.88  0.88  0.62  1.0
  Si  Si18  1  0.0  0.82  0.0  1.0
  Si  Si19  1  0.0  0.94  0.0  1.0
  Si  Si20  1  0.44  0.94  0.82  1.0
  Si  Si21  1  0.56  0.94  0.82  1.0
  Si  Si22  1  0.44  0.06  0.82  1.0
  Si  Si23  1  0.44  0.94  0.18  1.0

data_Hf2FeSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.75
_cell_length_b   7.76
_cell_length_c   10.79
_cell_angle_alpha   111.07
_cell_angle_beta   105.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2FeSi
_chemical_formula_sum   'Hf12 Fe6 Si6'
_cell_volume   430.48
_cell_formula_units_Z   6
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  0.0  0.46  1.0
  Hf  Hf1  1  0.0  0.0  0.79  1.0
  Hf  Hf2  1  0.0  0.31  0.44  1.0
  Hf  Hf3  1  0.0  0.61  0.61  1.0
  Hf  Hf4  1  0.0  0.65  0.33  1.0
  Hf  Hf5  1  0.0  0.69  0.69  1.0
  Hf  Hf6  1  0.01  0.56  0.56  1.0
  Hf  Hf7  1  0.11  0.21  0.33  1.0
  Hf  Hf8  1  0.12  0.12  0.56  1.0
  Hf  Hf9  1  0.12  0.46  0.46  1.0
  Hf  Hf10  1  0.23  0.79  0.79  1.0
  Hf  Hf11  1  0.89  0.98  0.11  1.0
  Fe  Fe12  1  0.0  0.13  0.13  1.0
  Fe  Fe13  1  0.0  0.17  0.17  1.0
  Fe  Fe14  1  0.12  0.5  0.62  1.0
  Fe  Fe15  1  0.12  0.75  0.87  1.0
  Fe  Fe16  1  1.0  0.03  0.03  1.0
  Fe  Fe17  1  1.0  0.27  0.27  1.0
  Si  Si18  1  0.06  0.06  0.06  1.0
  Si  Si19  1  0.06  0.24  0.8  1.0
  Si  Si20  1  0.06  0.89  0.32  1.0
  Si  Si21  1  0.06  0.89  0.45  1.0
  Si  Si22  1  0.18  0.18  0.18  1.0
  Si  Si23  1  0.94  0.76  0.33  1.0

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