data_HfTi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   3.23
_cell_angle_alpha   106.16
_cell_angle_beta   106.16
_cell_angle_gamma   117.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2Se
_chemical_formula_sum   'Hf1 Ti2 Se1'
_cell_volume   72.39
_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  0.84  0.0  0.0  1.0
  Ti  Ti2  1  0.55  0.34  0.36  1.0
  Ti  Ti3  1  0.55  0.66  0.36  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_HfTi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.79
_cell_length_c   5.48
_cell_angle_alpha   115.22
_cell_angle_beta   106.16
_cell_angle_gamma   92.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2Se
_chemical_formula_sum   'Hf1 Ti2 Se1'
_cell_volume   72.39
_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  0.0  0.0  0.84  1.0
  Ti  Ti1  1  0.02  0.66  0.21  1.0
  Ti  Ti2  1  0.7  0.34  0.9  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Hf Ti Ti Se
Hf Ti Ti Se 0 3 + o o 0 2 o - - 1 2 o o o 