data_HfZr2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   99.64
_cell_angle_beta   99.64
_cell_angle_gamma   33.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2Sc
_chemical_formula_sum   'Hf1 Zr2 Sc1'
_cell_volume   92.33
_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  0.82  0.0  0.73  1.0
  Zr  Zr2  1  1.0  0.0  0.0  1.0
  Zr  Zr3  1  0.71  0.0  0.37  1.0
  Sc  Sc1  1  0.92  0.0  0.09  1.0

data_HfZr2Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   99.64
_cell_angle_beta   90.0
_cell_angle_gamma   106.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2Sc
_chemical_formula_sum   'Hf1 Zr2 Sc1'
_cell_volume   92.33
_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  0.27  1.0
  Zr  Zr1  1  0.0  0.0  1.0  1.0
  Zr  Zr2  1  0.0  0.29  0.63  1.0
  Sc  Sc3  1  0.0  0.08  0.91  1.0

Hf Zr Zr Sc