data_[Hf9Zn21Ni6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Zn  1.6500  1.3500  0.8800
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.0937]
_cell_length_b [5.0937]
_cell_length_c [24.7445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Hf3Zn7Ni2]
_chemical_formula_sum '[Hf9 Zn21 Ni6]'
_cell_volume [555.9919]
_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  0.1442  1.0
  Hf  Hf1  3  0.0000  0.0000  0.0000  1.0
  Zn  Zn2  18  0.0041  0.5021  0.9193  1.0
  Zn  Zn3  3  -0.0000  -0.0000  0.5000  1.0
  Ni  Ni4  6  0.0000  0.0000  0.3341  1.0
]