data_[Hf9Al21Cu6]
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 [R-3m]
_cell_length_a [5.2595]
_cell_length_b [5.2595]
_cell_length_c [24.4482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Hf3Al7Cu2]
_chemical_formula_sum '[Hf9 Al21 Cu6]'
_cell_volume [585.6822]
_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  6  0.0000  0.0000  0.1431  1.0
  Hf  Hf1  3  0.0000  0.0000  0.0000  1.0
  Al  Al2  18  0.0058  0.5029  0.9192  1.0
  Al  Al3  3  -0.0000  -0.0000  0.5000  1.0
  Cu  Cu4  6  0.0000  0.0000  0.3344  1.0
]