data_[Hg12Cl4F20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [11.2152]
_cell_length_b [7.6110]
_cell_length_c [8.1095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Hg3ClF5]
_chemical_formula_sum '[Hg12 Cl4 F20]'
_cell_volume [692.2149]
_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  4  0.1572  0.0000  0.0076  1
  Hg  Hg1  4  0.3314  0.0000  0.4804  1
  Hg  Hg2  2  0.0000  0.0000  0.5153  1
  Hg  Hg3  2  0.5000  0.0000  0.0320  1
  Cl  Cl4  4  0.3295  0.0000  0.8057  1
  F  F5  8  0.1615  0.1861  0.4974  1
  F  F6  4  0.3312  0.0000  0.1971  1
  F  F7  4  0.5000  0.1875  0.4925  1
  F  F8  2  0.0000  0.0000  0.1847  1
  F  F9  2  0.0000  0.0000  0.8122  1
]