data_[Na16Hg8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.3321]
_cell_length_b [18.2572]
_cell_length_c [7.5253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na2HgS2]
_chemical_formula_sum '[Na16 Hg8 S16]'
_cell_volume [1007.3643]
_cell_formula_units_Z [8]
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
[
  Na  Na0  8  0.0009  0.5555  0.2283  1
  Na  Na1  8  0.1695  0.1959  0.0442  1
  Hg  Hg2  8  0.2282  0.6108  0.6516  1
  S  S3  8  0.2009  0.6786  0.3872  1
  S  S4  8  0.2435  0.0488  0.9245  1
]