data_[Hg16S8Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.7654]
_cell_length_b [20.4770]
_cell_length_c [7.1354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1663]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hg2SCl]
_chemical_formula_sum '[Hg16 S8 Cl8]'
_cell_volume [908.7983]
_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
[
  Hg  Hg0  8  0.1825  0.0643  0.2178  1.0
  Hg  Hg1  8  0.2450  0.1866  0.7394  1.0
  S  S2  4  0.0000  0.1047  0.7500  1.0
  S  S3  4  0.0000  0.2329  0.2500  1.0
  Cl  Cl4  4  0.0000  0.3488  0.7500  1.0
  Cl  Cl5  4  0.0000  0.4795  0.2500  1.0
]