data_[Hf2Zn6Au12]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.3673]
_cell_length_b [4.4487]
_cell_length_c [9.5260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4976]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Hf(ZnAu2)3]
_chemical_formula_sum '[Hf2 Zn6 Au12]'
_cell_volume [347.4774]
_cell_formula_units_Z [2]
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  2  0.0689  0.2500  0.3851  1
  Zn  Zn1  2  0.2464  0.2500  0.0177  1
  Zn  Zn2  2  0.3353  0.7500  0.8210  1
  Zn  Zn3  2  0.4497  0.2500  0.5917  1
  Au  Au4  2  0.0567  0.7500  0.9136  1
  Au  Au5  2  0.1570  0.2500  0.7052  1
  Au  Au6  2  0.1681  0.7500  0.2196  1
  Au  Au7  2  0.2425  0.7500  0.5302  1
  Au  Au8  2  0.3919  0.2500  0.3009  1
  Au  Au9  2  0.4830  0.7500  0.1044  1
]