data_HfSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.61
_cell_angle_alpha   99.17
_cell_angle_beta   99.17
_cell_angle_gamma   33.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc
_chemical_formula_sum   'Hf2 Sc2'
_cell_volume   92.01
_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  0.97  0.0  0.14  1.0
  Hf  Hf1  1  0.6  0.0  0.39  1.0
  Sc  Sc2  1  0.84  0.0  0.73  1.0
  Sc  Sc3  1  0.73  0.0  0.8  1.0

data_HfSc
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.17
_cell_length_b   5.49
_cell_length_c   5.61
_cell_angle_alpha   99.17
_cell_angle_beta   90.0
_cell_angle_gamma   106.77
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfSc
_chemical_formula_sum   'Hf2 Sc2'
_cell_volume   92.01
_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  0.18  0.38  1.0
  Sc  Sc1  2  0.0  0.05  0.97  1.0

Hf Hf Sc Sc
Hf Hf Sc Sc 0 3 o o - 0 2 o o - 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 