data_[Hg6Se4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [19.2406]
_cell_length_b [10.2652]
_cell_length_c [7.1974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [Hg3Se2S]
_chemical_formula_sum '[Hg6 Se4 S2]'
_cell_volume [1421.5475]
_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  4  0.0680  0.1521  0.2452  1
  Hg  Hg1  2  0.0000  0.0000  0.6874  1
  Se  Se2  4  0.1102  0.1227  0.5899  1
  S  S3  2  0.0000  0.0000  0.0552  1
]