data_[Hf2Hg3Pb1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Hg  2.0000  1.5000  1.2450
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.5637]
_cell_length_b [3.5637]
_cell_length_c [10.4656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Hf2Hg3Pb]
_chemical_formula_sum '[Hf2 Hg3 Pb1]'
_cell_volume [132.9156]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.9820  1
  Hf  Hf1  1  0.5000  0.5000  0.5045  1
  Hg  Hg2  1  0.0000  0.0000  0.3490  1
  Hg  Hg3  1  0.0000  0.0000  0.6667  1
  Hg  Hg4  1  0.5000  0.5000  0.8282  1
  Pb  Pb5  1  0.5000  0.5000  0.1696  1
]