data_[Hf8Sc8Al4]
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 [Cmcm]
_cell_length_a [4.3633]
_cell_length_b [22.6333]
_cell_length_c [4.3428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Hf2Sc2Al]
_chemical_formula_sum '[Hf8 Sc8 Al4]'
_cell_volume [428.8834]
_cell_formula_units_Z [4]
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  4  0.0000  0.1542  0.2500  1.0
  Hf  Hf1  4  0.0000  0.2506  0.7500  1.0
  Sc  Sc2  4  0.0000  0.0538  0.7500  1.0
  Sc  Sc3  4  0.0000  0.4435  0.7500  1.0
  Al  Al4  4  0.0000  0.3472  0.2500  1.0
]