data_HfSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   144.18
_cell_angle_beta   125.27
_cell_angle_gamma   67.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2
_chemical_formula_sum   'Hf1 Sc2'
_cell_volume   66.2
_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  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.9  1.0
  Sc  Sc2  1  0.0  0.0  0.76  1.0

data_HfSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.78
_cell_length_c   5.2
_cell_angle_alpha   117.37
_cell_angle_beta   107.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2
_chemical_formula_sum   'Hf1 Sc2'
_cell_volume   66.2
_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  0.0  1.0
  Sc  Sc1  1  0.1  0.1  0.1  1.0
  Sc  Sc2  1  0.24  0.24  0.24  1.0

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