data_HgS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.9
_cell_length_b   6.9
_cell_length_c   3.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgS
_chemical_formula_sum   'Hg3 S3'
_cell_volume   150.24
_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  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.45  0.99  0.82  1.0
  Hg  Hg2  1  0.0  0.99  0.82  1.0
  S  S3  1  0.27  0.99  0.0  1.0
  S  S4  1  0.73  0.99  0.0  1.0
  S  S5  1  0.45  0.0  0.0  1.0

data_HgS
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   6.9
_cell_length_c   6.9
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgS
_chemical_formula_sum   'Hg3 S3'
_cell_volume   150.24
_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  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.82  -0.0  0.99  1.0
  Hg  Hg2  1  0.82  0.45  0.99  1.0
  S  S3  1  0.0  0.45  0.0  1.0
  S  S4  1  0.0  0.27  0.99  1.0
  S  S5  1  0.0  0.73  0.99  1.0

Hg Hg Hg S S S
Hg Hg Hg S S S 0 2 o - - 0 4 - - o 1 5 o + + 1 3 o o + 1 4 o o + 2 4 - o + 3 5 o + o 4 5 o + o 