data_[Hg12H4F24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  H  2.2000  0.2500  0.0000
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.4379]
_cell_length_b [11.7822]
_cell_length_c [5.9531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Hg3HF6]
_chemical_formula_sum '[Hg12 H4 F24]'
_cell_volume [661.9819]
_cell_formula_units_Z [4]
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
[
  Hg  Hg0  8  0.2095  0.1179  0.5014  1
  Hg  Hg1  4  0.0000  0.3942  0.5566  1
  H  H2  4  0.0000  0.1049  0.1249  1
  F  F3  8  0.1646  0.4764  0.2941  1
  F  F4  8  0.1669  0.2732  0.7223  1
  F  F5  4  0.0000  0.0423  0.0020  1
  F  F6  4  0.0000  0.1775  0.2954  1
]