data_Hf5Sc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.47
_cell_length_b   8.47
_cell_length_c   8.47
_cell_angle_alpha   96.9
_cell_angle_beta   96.9
_cell_angle_gamma   139.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Sc3
_chemical_formula_sum   'Hf10 Sc6'
_cell_volume   371.02
_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  0.46  0.82  0.0  1.0
  Hf  Hf1  1  0.82  0.78  0.0  1.0
  Hf  Hf2  1  0.62  0.0  0.47  1.0
  Hf  Hf3  1  0.44  0.84  0.0  1.0
  Hf  Hf4  1  0.84  0.8  0.0  1.0
  Hf  Hf5  1  0.78  0.82  0.94  1.0
  Hf  Hf6  1  0.18  0.78  0.94  1.0
  Hf  Hf7  1  0.0  0.62  0.47  1.0
  Hf  Hf8  1  0.8  0.84  0.94  1.0
  Hf  Hf9  1  0.16  0.8  0.94  1.0
  Sc  Sc10  1  0.64  0.98  0.0  1.0
  Sc  Sc11  1  0.0  0.0  0.47  1.0
  Sc  Sc12  1  0.64  0.02  0.94  1.0
  Sc  Sc13  1  0.98  0.6  0.0  1.0
  Sc  Sc14  1  0.0  0.0  0.41  1.0
  Sc  Sc15  1  0.98  0.64  0.94  1.0

data_Hf5Sc3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.87
_cell_length_b   8.47
_cell_length_c   8.47
_cell_angle_alpha   83.1
_cell_angle_beta   69.72
_cell_angle_gamma   69.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Sc3
_chemical_formula_sum   'Hf10 Sc6'
_cell_volume   371.02
_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  0.15  0.47  0.38  1.0
  Hf  Hf1  1  0.53  0.47  0.62  1.0
  Hf  Hf2  1  0.78  -0.0  0.04  1.0
  Hf  Hf3  1  0.8  -0.0  0.04  1.0
  Hf  Hf4  1  0.82  -0.0  0.64  1.0
  Hf  Hf5  1  0.84  -0.0  0.6  1.0
  Hf  Hf6  1  0.84  0.94  0.4  1.0
  Hf  Hf7  1  0.86  0.94  0.36  1.0
  Hf  Hf8  1  0.88  0.94  0.96  1.0
  Hf  Hf9  1  0.9  0.94  0.96  1.0
  Sc  Sc10  1  0.09  0.94  0.62  1.0
  Sc  Sc11  1  0.53  0.47  0.0  1.0
  Sc  Sc12  1  0.59  0.41  0.0  1.0
  Sc  Sc13  1  0.6  -0.0  0.38  1.0
  Sc  Sc14  1  0.71  0.94  0.33  1.0
  Sc  Sc15  1  0.98  -0.0  0.67  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Sc Sc Sc Sc Sc Sc
Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Sc Sc Sc Sc Sc Sc 0 3 o o o 0 2 o + o 1 4 o o o 2 3 o - o 2 7 o - o 2 7 + o o 2 10 o - o 2 14 + o o 2 11 + o o 2 12 o o o 5 8 o o o 6 9 o o o 6 7 o o o 7 13 - o o 7 14 o + o 7 11 o + o 7 15 - o o 7 9 o o o 10 12 o + - 11 14 o o o 13 15 o o - 