data_[Hg4S4F2]
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 [4.7346]
_cell_length_b [7.2098]
_cell_length_c [7.5837]
_cell_angle_alpha [76.7661]
_cell_angle_beta [74.1251]
_cell_angle_gamma [88.3606]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hg2S2F]
_chemical_formula_sum '[Hg4 S4 F2]'
_cell_volume [242.2300]
_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  0.1000  0.7217  0.2631  1.0
  Hg  Hg1  2  0.4382  0.7539  0.6605  1.0
  S  S2  2  0.2947  0.5447  0.9836  1.0
  S  S3  2  0.4152  0.1424  0.6894  1.0
  F  F4  2  0.0342  0.3578  0.3904  1.0
]