data_[Hg8Sb4Se4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Sb  2.0500  1.4500  0.8300
  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 [12.0952]
_cell_length_b [9.6350]
_cell_length_c [5.7595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Hg2SbSeS2]
_chemical_formula_sum '[Hg8 Sb4 Se4 S8]'
_cell_volume [671.1949]
_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  0.1707  0.3552  0.2602  1
  Sb  Sb1  4  0.0000  0.1971  0.7508  1
  Se  Se2  4  0.0000  0.1551  0.2014  1
  S  S3  8  0.1659  0.3588  0.7503  1
]