data_[Hg12S4I8]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [15.6669]
_cell_length_b [7.6126]
_cell_length_c [7.3731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Hg3SI2]
_chemical_formula_sum '[Hg12 S4 I8]'
_cell_volume [879.3647]
_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  0.1688  0.2219  0.4849  1
  Hg  Hg1  4  0.0000  0.0872  0.1507  1
  S  S2  4  0.0000  0.1982  0.4738  1
  I  I3  8  0.1420  0.3002  0.9739  1
]