data_HfAl2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   4.73
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   92.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAl2Si
_chemical_formula_sum   'Hf1 Al2 Si1'
_cell_volume   68.51
_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  0.32  0.0  0.54  1.0
  Al  Al0  1  0.56  0.37  0.26  1.0
  Al  Al1  1  0.08  0.37  0.81  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_HfAl2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.73
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   92.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAl2Si
_chemical_formula_sum   'Hf1 Al2 Si1'
_cell_volume   68.51
_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  0.32  0.0  0.54  1.0
  Al  Al1  1  0.08  0.37  0.81  1.0
  Al  Al2  1  0.56  0.37  0.26  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

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