data_[Hg2S8F2]
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 [P-1]
_cell_length_a [4.7216]
_cell_length_b [5.8843]
_cell_length_c [13.0832]
_cell_angle_alpha [78.1021]
_cell_angle_beta [88.2691]
_cell_angle_gamma [69.3297]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgS4F]
_chemical_formula_sum '[Hg2 S8 F2]'
_cell_volume [332.4320]
_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
[
  Hg  Hg0  2  0.1770  0.6152  0.2140  1
  S  S1  2  0.2933  0.6661  0.4879  1
  S  S2  2  0.3721  0.5441  0.8772  1
  S  S3  2  0.3901  0.8079  0.9416  1
  S  S4  2  0.3941  0.8934  0.5601  1
  F  F5  2  0.2343  0.2579  0.7197  1
]