data_[Hf4Hg2]
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 [P2/m]
_cell_length_a [5.5118]
_cell_length_b [3.0023]
_cell_length_c [20.5391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Hf2Hg]
_chemical_formula_sum '[Hf4 Hg2]'
_cell_volume [339.8832]
_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  0.2293  0.5000  0.8652  1
  Hf  Hf1  2  0.2388  0.0000  0.1161  1
  Hg  Hg2  1  0.0000  0.5000  0.0000  1
  Hg  Hg3  1  0.5000  0.5000  0.0000  1
]