data_[Hg12I4F20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0805]
_cell_length_b [7.8839]
_cell_length_c [10.1633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7015]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hg3IF5]
_chemical_formula_sum '[Hg12 I4 F20]'
_cell_volume [778.7636]
_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  0.1131  0.5000  0.7197  1.0
  Hg  Hg1  4  0.1807  0.5000  0.1497  1.0
  Hg  Hg2  2  0.0000  0.0000  0.0000  1.0
  Hg  Hg3  2  0.0000  0.0000  0.5000  1.0
  I  I4  4  0.1570  0.0000  0.3096  1.0
  F  F5  8  0.1345  0.1808  0.6859  1.0
  F  F6  4  0.0000  0.3164  0.0000  1.0
  F  F7  4  0.0944  0.5000  0.3262  1.0
  F  F8  4  0.2355  0.0000  0.0190  1.0
]