data_Hf3Sc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.26
_cell_length_b   13.26
_cell_length_c   13.26
_cell_angle_alpha   13.77
_cell_angle_beta   13.77
_cell_angle_gamma   13.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Sc2
_chemical_formula_sum   'Hf3 Sc2'
_cell_volume   115.06
_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  0.6  1.0
  Hf  Hf1  1  0.0  0.0  0.8  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.65  1.0
  Sc  Sc4  1  0.0  0.0  0.75  1.0

data_Hf3Sc2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.51
_cell_length_b   3.18
_cell_length_c   13.26
_cell_angle_alpha   90.0
_cell_angle_beta   97.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf3Sc2
_chemical_formula_sum   'Hf6 Sc4'
_cell_volume   230.13
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.4  1.0
  Hf  Hf1  2  -0.0  0.0  0.2  1.0
  Hf  Hf2  2  -0.0  0.0  0.0  1.0
  Sc  Sc3  2  -0.0  0.0  0.25  1.0
  Sc  Sc4  2  -0.0  0.0  0.35  1.0

Hf Hf Hf Sc Sc