data_[Hf9Sc3Al24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.2967]
_cell_length_b [5.2967]
_cell_length_c [25.9343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Hf3ScAl8]
_chemical_formula_sum '[Hf9 Sc3 Al24]'
_cell_volume [630.1086]
_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  3  0.0000  0.0000  0.0005  1
  Hf  Hf1  3  0.0000  0.0000  0.3752  1
  Hf  Hf2  3  0.0000  0.0000  0.4991  1
  Sc  Sc3  3  0.0000  0.0000  0.8752  1
  Al  Al4  9  0.0000  0.5000  0.9379  1
  Al  Al5  9  0.1669  0.3339  0.7704  1
  Al  Al6  3  0.0000  0.0000  0.1874  1
  Al  Al7  3  0.0000  0.0000  0.6875  1
]