data_HfScFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   5.34
_cell_angle_alpha   102.29
_cell_angle_beta   102.29
_cell_angle_gamma   41.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScFe2
_chemical_formula_sum   'Hf1 Sc1 Fe2'
_cell_volume   64.13
_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  Hf2  1  0.41  0.0  0.6  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.1  0.0  0.77  1.0
  Fe  Fe1  1  0.71  0.0  0.43  1.0

data_HfScFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.3
_cell_length_c   5.34
_cell_angle_alpha   102.29
_cell_angle_beta   90.0
_cell_angle_gamma   110.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScFe2
_chemical_formula_sum   'Hf1 Sc1 Fe2'
_cell_volume   64.13
_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  0.59  0.4  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.29  0.57  1.0
  Fe  Fe3  1  0.0  0.9  0.23  1.0

Hf Sc Fe Fe