data_HfSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   13.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2
_chemical_formula_sum   'Hf2 Sc4'
_cell_volume   140.38
_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  0.59  0.59  0.49  1.0
  Hf  Hf1  1  0.59  0.59  0.32  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.5  1.0
  Sc  Sc4  1  0.59  0.59  0.9  1.0
  Sc  Sc5  1  0.0  0.0  0.31  1.0

data_HfSc2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   13.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfSc2
_chemical_formula_sum   'Hf4 Sc8'
_cell_volume   280.76
_cell_formula_units_Z   4
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  0.09  0.5  0.32  1.0
  Hf  Hf1  2  0.09  0.5  0.49  1.0
  Sc  Sc2  2  0.0  0.0  0.0  1.0
  Sc  Sc3  2  0.0  0.0  0.31  1.0
  Sc  Sc4  2  0.0  0.0  0.5  1.0
  Sc  Sc5  2  0.09  0.5  0.9  1.0

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