data_[Hf2Hg4F12]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8103]
_cell_length_b [5.2953]
_cell_length_c [10.1503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7284]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HfHg2F6]
_chemical_formula_sum '[Hf2 Hg4 F12]'
_cell_volume [312.2692]
_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  0.5000  0.0000  0.5000  1.0
  Hg  Hg1  4  0.0633  0.5153  0.3081  1.0
  F  F2  4  0.2118  0.2000  0.4615  1.0
  F  F3  4  0.2913  0.6966  0.4917  1.0
  F  F4  4  0.4408  0.0327  0.6926  1.0
]