data_[Hg16S8F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3724]
_cell_length_b [11.3693]
_cell_length_c [6.9184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8757]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hg4S2F3]
_chemical_formula_sum '[Hg16 S8 F12]'
_cell_volume [788.5202]
_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  0.0696  0.1534  0.0925  1
  Hg  Hg1  8  0.1701  0.4756  0.5055  1
  S  S2  8  0.1780  0.3531  0.7966  1
  F  F3  8  0.1229  0.0934  0.6111  1
  F  F4  4  0.0000  0.3616  0.2500  1
]