data_HgS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   40.03
_cell_angle_beta   40.03
_cell_angle_gamma   40.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgS2
_chemical_formula_sum   'Hg1 S2'
_cell_volume   64.06
_cell_formula_units_Z   1
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  0.0  0.0  0.0  1.0
  S  S1  1  0.0  0.0  0.72  1.0
  S  S2  1  0.0  0.0  0.6  1.0

data_HgS2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.59
_cell_length_b   3.81
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   113.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HgS2
_chemical_formula_sum   'Hg2 S4'
_cell_volume   128.13
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  S  S1  2  0.0  0.0  0.28  1.0
  S  S2  2  0.0  0.0  0.4  1.0

Hg S S
Hg S S 0 1 o o - 1 2 o o o 