data_[Hf12Cu32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.5987]
_cell_length_b [8.5987]
_cell_length_c [8.5987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Hf3Cu8]
_chemical_formula_sum '[Hf12 Cu32]'
_cell_volume [635.7730]
_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  12  0.0000  0.0000  0.2601  1
  Cu  Cu1  24  0.0000  0.3471  0.3471  1
  Cu  Cu2  8  0.2500  0.2500  0.2500  1
]