data_Hf2TaTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   131.82
_cell_angle_beta   131.82
_cell_angle_gamma   70.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaTi
_chemical_formula_sum   'Hf2 Ta1 Ti1'
_cell_volume   80.42
_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  0.16  0.0  0.16  1.0
  Hf  Hf1  1  0.0  0.0  0.32  1.0
  Ta  Ta2  1  0.0  0.16  0.16  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

data_Hf2TaTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   5.29
_cell_angle_alpha   114.09
_cell_angle_beta   114.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaTi
_chemical_formula_sum   'Hf2 Ta1 Ti1'
_cell_volume   80.42
_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  0.16  0.0  0.0  1.0
  Hf  Hf1  1  0.32  0.32  0.32  1.0
  Ta  Ta2  1  0.0  0.16  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

Hf Hf Ta Ti
Hf Hf Ta Ti 0 3 o o o 0 1 o o o 1 2 o o o 1 3 o o o 2 3 o o o 