data_Hf2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   7.53
_cell_angle_alpha   102.64
_cell_angle_beta   102.64
_cell_angle_gamma   30.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Sc
_chemical_formula_sum   'Hf4 Sc2'
_cell_volume   136.87
_cell_formula_units_Z   2
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  0.08  0.0  0.05  1.0
  Hf  Hf1  1  0.83  0.0  0.29  1.0
  Hf  Hf2  1  0.74  0.0  0.87  1.0
  Hf  Hf3  1  0.17  0.0  0.47  1.0
  Sc  Sc4  1  0.75  0.0  0.92  1.0
  Sc  Sc5  1  0.16  0.0  0.42  1.0

data_Hf2Sc
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.21
_cell_length_b   6.03
_cell_length_c   7.53
_cell_angle_alpha   102.64
_cell_angle_beta   90.0
_cell_angle_gamma   105.45
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Hf2Sc
_chemical_formula_sum   'Hf4 Sc2'
_cell_volume   136.87
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.12  0.38  1.0
  Hf  Hf1  2  0.0  0.22  0.8  1.0
  Sc  Sc2  2  0.0  0.2  0.75  1.0

Hf Hf Hf Hf Sc Sc