data_[Hg6S6]
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 [Pmmn]
_cell_length_a [4.2841]
_cell_length_b [13.6354]
_cell_length_c [6.1401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [HgS]
_chemical_formula_sum '[Hg6 S6]'
_cell_volume [358.6789]
_cell_formula_units_Z [6]
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  0.0000  0.1366  0.9223  1.0
  Hg  Hg1  2  0.0000  0.5000  0.6077  1.0
  S  S2  4  0.0000  0.3432  0.8538  1.0
  S  S3  2  0.0000  0.0000  0.6331  1.0
]