data_[Hg2S4F2]
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 [P2_1/m]
_cell_length_a [4.1830]
_cell_length_b [3.3297]
_cell_length_c [11.4757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9568]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HgS2F]
_chemical_formula_sum '[Hg2 S4 F2]'
_cell_volume [159.4543]
_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  0.3004  0.7500  0.6315  1
  S  S1  2  0.2370  0.2500  0.8007  1
  S  S2  2  0.4952  0.2500  0.0703  1
  F  F3  2  0.2534  0.7500  0.4370  1
]