data_[Hg8Se2S6]
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 [Pmn2_1]
_cell_length_a [8.5989]
_cell_length_b [7.4426]
_cell_length_c [7.0163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Hg4SeS3]
_chemical_formula_sum '[Hg8 Se2 S6]'
_cell_volume [449.0304]
_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  0.2442  0.3381  0.3686  1.0
  Hg  Hg1  2  0.0000  0.1774  0.8704  1.0
  Hg  Hg2  2  0.0000  0.8384  0.3862  1.0
  Se  Se3  2  0.0000  0.8346  0.9986  1.0
  S  S4  4  0.2490  0.6660  0.4971  1.0
  S  S5  2  0.0000  0.1710  0.4982  1.0
]