data_[Hg3S3]
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 [P1]
_cell_length_a [4.3506]
_cell_length_b [17.5769]
_cell_length_c [17.5769]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HgS]
_chemical_formula_sum '[Hg3 S3]'
_cell_volume [1164.0304]
_cell_formula_units_Z [3]
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  1  0.1594  0.4471  0.4106  1
  Hg  Hg1  1  0.5689  0.4413  0.5550  1
  Hg  Hg2  1  0.5699  0.6106  0.5325  1
  S  S3  1  0.2097  0.3349  0.4497  1
  S  S4  1  0.2107  0.5858  0.4165  1
  S  S5  1  0.8309  0.5803  0.6356  1
]