data_HfAl2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAl2Si
_chemical_formula_sum   'Hf1 Al2 Si1'
_cell_volume   69.44
_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  Hf2  1  0.0  0.0  0.15  1.0
  Al  Al0  1  0.45  0.45  0.99  1.0
  Al  Al1  1  0.45  0.45  0.32  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_HfAl2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfAl2Si
_chemical_formula_sum   'Hf2 Al4 Si2'
_cell_volume   138.87
_cell_formula_units_Z   2
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  2  0.0  0.0  0.15  1.0
  Al  Al1  2  0.45  0.0  0.32  1.0
  Al  Al2  2  0.45  0.0  0.99  1.0
  Si  Si3  2  0.0  0.0  0.0  1.0

Hf Al Al Si
Hf Al Al Si 0 3 o o o 0 1 o o - 0 2 o o o 0 2 o - o 0 2 - o o 0 2 - - o 1 3 o o + 1 3 o + + 1 3 + o + 1 3 + + + 1 2 o o + 2 2 + o o 2 2 o + o 