data_[Hf8Al12Cu16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.3141]
_cell_length_b [14.7203]
_cell_length_c [7.0522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Hf2Al3Cu4]
_chemical_formula_sum '[Hf8 Al12 Cu16]'
_cell_volume [551.6660]
_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  8  0.0000  0.0975  0.3967  1
  Al  Al1  8  0.2500  0.2388  0.7500  1
  Al  Al2  4  0.0000  0.0000  0.0000  1
  Cu  Cu3  8  0.0000  0.1684  0.0147  1
  Cu  Cu4  8  0.2500  0.0697  0.7500  1
]