data_[Hg28S28]
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
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [20.5961]
_cell_length_b [35.6735]
_cell_length_c [6.8971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [HgS]
_chemical_formula_sum '[Hg28 S28]'
_cell_volume [5067.5457]
_cell_formula_units_Z [28]
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  4  0.0308  0.3938  0.4501  1
  Hg  Hg1  4  0.1183  0.3859  0.0510  1
  Hg  Hg2  4  0.1387  0.4648  0.6151  1
  Hg  Hg3  4  0.3522  0.0008  0.2793  1
  Hg  Hg4  4  0.3942  0.1089  0.2072  1
  Hg  Hg5  4  0.4129  0.0744  0.6903  1
  Hg  Hg6  4  0.4700  0.0355  0.3169  1
  S  S7  4  0.0505  0.3459  0.8404  1
  S  S8  4  0.0847  0.4618  0.9251  1
  S  S9  4  0.2052  0.4568  0.3316  1
  S  S10  4  0.2058  0.4006  0.2774  1
  S  S11  4  0.2761  0.0374  0.0107  1
  S  S12  4  0.3032  0.0922  0.9890  1
  S  S13  4  0.4571  0.1492  0.4310  1
]