data_[Hg12Se4S8]
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 [Cmc2_1]
_cell_length_a [12.9437]
_cell_length_b [7.4671]
_cell_length_c [7.0459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Hg3SeS2]
_chemical_formula_sum '[Hg12 Se4 S8]'
_cell_volume [680.9970]
_cell_formula_units_Z [4]
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  8  0.1715  0.3385  0.4255  1.0
  Hg  Hg1  4  0.0000  0.1765  0.9419  1.0
  Se  Se2  4  0.0000  0.1700  0.5556  1.0
  S  S3  8  0.1684  0.3346  0.0547  1.0
]