data_HfTi2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   4.56
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   101.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2Si
_chemical_formula_sum   'Hf1 Ti2 Si1'
_cell_volume   69.81
_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  1.0  0.0  0.54  1.0
  Ti  Ti2  1  0.26  0.28  0.18  1.0
  Ti  Ti3  1  0.74  0.28  0.89  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0

data_HfTi2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.56
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   101.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2Si
_chemical_formula_sum   'Hf1 Ti2 Si1'
_cell_volume   69.81
_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  1.0  0.0  0.54  1.0
  Ti  Ti1  1  0.26  0.28  0.18  1.0
  Ti  Ti2  1  0.74  0.28  0.89  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

Hf Ti Ti Si