data_Hf2TiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   145.26
_cell_angle_beta   125.38
_cell_angle_gamma   66.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiSe
_chemical_formula_sum   'Hf2 Ti1 Se1'
_cell_volume   79.57
_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  0.56  0.24  1.0
  Hf  Hf1  1  0.67  0.0  0.43  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.0  0.67  1.0

data_Hf2TiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   5.12
_cell_length_c   5.58
_cell_angle_alpha   117.31
_cell_angle_beta   107.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiSe
_chemical_formula_sum   'Hf2 Ti1 Se1'
_cell_volume   79.57
_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  0.23  0.57  0.23  1.0
  Hf  Hf1  1  0.76  0.32  0.32  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.33  0.33  0.33  1.0

Hf Hf Ti Se