data_Hf2ScTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.46
_cell_angle_alpha   99.54
_cell_angle_beta   99.54
_cell_angle_gamma   33.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ScTi
_chemical_formula_sum   'Hf2 Sc1 Ti1'
_cell_volume   86.16
_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  0.51  0.0  0.41  1.0
  Hf  Hf1  1  0.82  0.0  0.97  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.66  0.0  0.69  1.0

data_Hf2ScTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   5.37
_cell_length_c   5.46
_cell_angle_alpha   99.54
_cell_angle_beta   90.0
_cell_angle_gamma   106.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ScTi
_chemical_formula_sum   'Hf2 Sc1 Ti1'
_cell_volume   86.16
_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  0.18  0.03  1.0
  Hf  Hf1  1  0.0  0.49  0.59  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.34  0.31  1.0

Hf Hf Sc Ti
Hf Hf Sc Ti 0 3 o o o 1 2 + o + 1 3 o o o 