data_Hf2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Si
_chemical_formula_sum   'Hf8 Si4'
_cell_volume   251.59
_cell_formula_units_Z   4
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  0.93  0.09  0.38  1.0
  Hf  Hf1  1  0.38  0.22  0.93  1.0
  Hf  Hf2  1  0.09  0.38  0.93  1.0
  Hf  Hf3  1  0.22  0.93  0.38  1.0
  Hf  Hf4  1  0.38  0.93  0.09  1.0
  Hf  Hf5  1  0.93  0.38  0.22  1.0
  Hf  Hf6  1  0.22  0.22  0.22  1.0
  Hf  Hf7  1  0.09  0.09  0.09  1.0
  Si  Si8  1  0.16  0.0  0.16  1.0
  Si  Si9  1  0.0  0.16  0.16  1.0
  Si  Si10  1  0.0  0.0  0.0  1.0
  Si  Si11  1  0.16  0.16  0.0  1.0

data_Hf2Si
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.93
_cell_length_b   8.93
_cell_length_c   10.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Hf2Si
_chemical_formula_sum   'Hf24 Si12'
_cell_volume   754.77
_cell_formula_units_Z   12
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  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'
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  0.8  0.18  1.0
  Hf  Hf1  9  0.13  0.42  0.8  1.0
  Hf  Hf2  3  0.0  0.0  0.09  1.0
  Hf  Hf3  3  0.0  0.0  0.22  1.0
  Si  Si4  9  0.05  0.95  0.1  1.0
  Si  Si5  3  0.0  0.0  0.0  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Si Si Si Si
Hf Hf Hf Hf Hf Hf Hf Hf Si Si Si Si 0 9 + o o 1 11 o o + 2 11 o o + 3 8 o + o 4 8 o + o 5 9 + o o 6 11 o o o 6 9 o o o 6 8 o o o 6 7 o o o 7 9 o o o 7 8 o o o 7 11 o o o 7 10 o o o 