data_[Sn1Hg3S2F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  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-3m1]
_cell_length_a [7.6800]
_cell_length_b [7.6800]
_cell_length_c [5.1669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [SnHg3(SF3)2]
_chemical_formula_sum '[Sn1 Hg3 S2 F6]'
_cell_volume [263.9302]
_cell_formula_units_Z [1]
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
[
  Sn  Sn0  1  0.0000  0.0000  0.5000  1.0
  Hg  Hg1  3  0.0000  0.5000  0.0000  1.0
  S  S2  2  0.3333  0.6667  0.1734  1.0
  F  F3  6  0.1244  0.2487  0.2802  1.0
]