data_[Hf6Pb6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.4821]
_cell_length_b [4.9519]
_cell_length_c [15.1006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [HfPb]
_chemical_formula_sum '[Hf6 Pb6]'
_cell_volume [335.1601]
_cell_formula_units_Z [6]
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  4  0.0000  0.5000  0.1231  1
  Hf  Hf1  2  0.0000  0.0000  0.0000  1
  Pb  Pb2  4  0.0000  0.0000  0.2297  1
  Pb  Pb3  2  0.0000  0.0000  0.5000  1
]