data_Hg3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.08
_cell_length_b   8.08
_cell_length_c   10.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3S
_chemical_formula_sum   'Hg18 S6'
_cell_volume   614.82
_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  1  0.0  0.73  0.72  1.0
  Hg  Hg1  1  0.21  0.63  0.72  1.0
  Hg  Hg2  1  0.79  0.63  0.72  1.0
  Hg  Hg3  1  0.04  0.26  0.16  1.0
  Hg  Hg4  1  0.83  0.37  0.16  1.0
  Hg  Hg5  1  0.24  0.37  0.16  1.0
  Hg  Hg6  1  0.04  0.66  0.48  1.0
  Hg  Hg7  1  0.02  0.17  0.48  1.0
  Hg  Hg8  1  0.05  0.17  0.48  1.0
  Hg  Hg9  1  0.04  0.66  0.96  1.0
  Hg  Hg10  1  0.02  0.17  0.96  1.0
  Hg  Hg11  1  0.05  0.17  0.96  1.0
  Hg  Hg12  1  0.0  0.34  0.4  1.0
  Hg  Hg13  1  0.02  0.83  0.4  1.0
  Hg  Hg14  1  0.98  0.83  0.4  1.0
  Hg  Hg15  1  0.0  0.34  0.92  1.0
  Hg  Hg16  1  0.02  0.83  0.92  1.0
  Hg  Hg17  1  0.98  0.83  0.92  1.0
  S  S18  1  0.0  0.0  0.72  1.0
  S  S19  1  0.0  0.0  0.16  1.0
  S  S20  1  0.04  0.33  0.01  1.0
  S  S21  1  0.04  0.33  0.32  1.0
  S  S22  1  0.0  0.66  0.57  1.0
  S  S23  1  0.0  0.66  0.88  1.0

data_Hg3S
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.08
_cell_length_b   8.08
_cell_length_c   10.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3S
_chemical_formula_sum   'Hg18 S6'
_cell_volume   614.82
_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  1  -0.0  0.34  0.4  1.0
  Hg  Hg1  1  -0.0  0.34  0.92  1.0
  Hg  Hg2  1  -0.0  0.73  0.72  1.0
  Hg  Hg3  1  0.02  0.83  0.4  1.0
  Hg  Hg4  1  0.02  0.83  0.92  1.0
  Hg  Hg5  1  0.02  0.17  0.48  1.0
  Hg  Hg6  1  0.02  0.17  0.96  1.0
  Hg  Hg7  1  0.04  0.26  0.16  1.0
  Hg  Hg8  1  0.04  0.66  0.48  1.0
  Hg  Hg9  1  0.04  0.66  0.96  1.0
  Hg  Hg10  1  0.05  0.17  0.48  1.0
  Hg  Hg11  1  0.05  0.17  0.96  1.0
  Hg  Hg12  1  0.21  0.63  0.72  1.0
  Hg  Hg13  1  0.24  0.37  0.16  1.0
  Hg  Hg14  1  0.79  0.63  0.72  1.0
  Hg  Hg15  1  0.83  0.37  0.16  1.0
  Hg  Hg16  1  0.98  0.83  0.4  1.0
  Hg  Hg17  1  0.98  0.83  0.92  1.0
  S  S18  1  -0.0  0.66  0.57  1.0
  S  S19  1  -0.0  0.66  0.88  1.0
  S  S20  1  0.0  0.0  0.16  1.0
  S  S21  1  0.0  0.0  0.72  1.0
  S  S22  1  0.04  0.33  0.01  1.0
  S  S23  1  0.04  0.33  0.32  1.0

Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg S S S S S S
Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg S S S S S S 0 2 - o o 0 22 o o o 0 23 o o o 0 1 o o o 0 18 o + o 1 22 o o o 1 23 o o o 2 18 + + o 3 20 o o o 3 21 o o o 3 5 o o o 3 4 - o o 3 19 o o o 4 20 + o o 4 21 + o o 6 22 o o o 7 8 o o o 7 18 o o o 8 18 o o o 9 23 o o o 10 11 o o o 10 18 o o o 11 18 o o o 12 21 o o o 13 14 - o o 15 20 o o + 16 17 - o o 16 18 o + o 17 18 + + o 