data_Hf3Sc5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.68
_cell_length_b   10.68
_cell_length_c   10.68
_cell_angle_alpha   162.56
_cell_angle_beta   35.69
_cell_angle_gamma   149.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Sc5
_chemical_formula_sum   'Hf3 Sc5'
_cell_volume   187.27
_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  0.62  0.65  0.81  1.0
  Hf  Hf1  1  0.62  0.35  0.81  1.0
  Hf  Hf2  1  0.0  0.17  0.94  1.0
  Sc  Sc3  1  0.0  0.68  0.04  1.0
  Sc  Sc4  1  0.0  0.65  0.04  1.0
  Sc  Sc5  1  0.62  0.09  0.05  1.0
  Sc  Sc6  1  0.0  0.0  0.86  1.0
  Sc  Sc7  1  0.0  0.08  0.89  1.0

data_Hf3Sc5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   5.69
_cell_length_c   10.68
_cell_angle_alpha   105.45
_cell_angle_beta   98.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Sc5
_chemical_formula_sum   'Hf3 Sc5'
_cell_volume   187.27
_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  0.81  0.17  0.79  1.0
  Hf  Hf1  1  0.81  0.46  0.08  1.0
  Hf  Hf2  1  0.94  0.77  0.77  1.0
  Sc  Sc3  1  0.04  0.36  0.36  1.0
  Sc  Sc4  1  0.04  0.38  0.38  1.0
  Sc  Sc5  1  0.05  0.96  0.57  1.0
  Sc  Sc6  1  0.86  0.86  0.86  1.0
  Sc  Sc7  1  0.89  0.81  0.81  1.0

Hf Hf Hf Sc Sc Sc Sc Sc
Hf Hf Hf Sc Sc Sc Sc Sc 0 5 o + + 0 5 o o o 0 7 + + o 0 2 + + o 0 6 + + o 0 1 o o o 1 6 o o o 1 6 + + o 1 1 o + + 1 4 + o + 1 3 + o + 2 7 o o o 2 5 - o + 3 4 o o o 5 5 o + + 5 7 + o - 6 7 o o o 