data_[Hf6Hg4]
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
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.1889]
_cell_length_b [3.1889]
_cell_length_c [20.9900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Hf3Hg2]
_chemical_formula_sum '[Hf6 Hg4]'
_cell_volume [213.4430]
_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  0.0000  0.0000  0.1017  1
  Hf  Hf1  2  0.0000  0.0000  0.3016  1
  Hf  Hf2  1  0.0000  0.0000  0.5000  1
  Hf  Hf3  1  0.5000  0.5000  0.0000  1
  Hg  Hg4  2  0.5000  0.5000  0.2036  1
  Hg  Hg5  2  0.5000  0.5000  0.4010  1
]