data_HfSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   3.18
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc
_chemical_formula_sum   'Hf3 Sc3'
_cell_volume   138.57
_cell_formula_units_Z   3
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  0.54  0.0  0.04  1.0
  Hf  Hf1  1  0.6  0.59  0.53  1.0
  Hf  Hf2  1  0.79  0.59  0.04  1.0
  Sc  Sc3  1  0.71  0.0  0.26  1.0
  Sc  Sc4  1  0.86  0.0  0.55  1.0
  Sc  Sc5  1  0.9  0.59  0.3  1.0

data_HfSc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.55
_cell_length_c   7.86
_cell_angle_alpha   90.09
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc
_chemical_formula_sum   'Hf3 Sc3'
_cell_volume   138.57
_cell_formula_units_Z   3
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  0.46  0.96  1.0
  Hf  Hf1  1  0.41  0.21  0.96  1.0
  Hf  Hf2  1  0.41  0.4  0.47  1.0
  Sc  Sc3  1  0.0  0.14  0.45  1.0
  Sc  Sc4  1  0.0  0.29  0.74  1.0
  Sc  Sc5  1  0.41  0.1  0.7  1.0

Hf Hf Hf Sc Sc Sc
Hf Hf Hf Sc Sc Sc 0 2 o - o 0 2 o o o 0 3 o o o 1 4 o o o 1 4 o + o 1 5 o o o 2 3 o + o 2 5 o o o 3 5 o - o 3 4 o o o 4 5 o - o 