data_HfSc2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   144.22
_cell_angle_beta   130.74
_cell_angle_gamma   62.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2Ti
_chemical_formula_sum   'Hf1 Sc2 Ti1'
_cell_volume   88.13
_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  0.01  1.0
  Sc  Sc1  1  0.8  0.0  0.33  1.0
  Sc  Sc2  1  0.0  0.44  0.68  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

data_HfSc2Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   4.88
_cell_length_c   5.86
_cell_angle_alpha   114.63
_cell_angle_beta   107.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2Ti
_chemical_formula_sum   'Hf1 Sc2 Ti1'
_cell_volume   88.13
_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  0.99  0.99  0.99  1.0
  Sc  Sc1  1  0.32  0.76  0.76  1.0
  Sc  Sc2  1  0.47  0.67  0.47  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

Hf Sc Sc Ti