data_Hg2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.66
_cell_length_b   9.66
_cell_length_c   9.66
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2S
_chemical_formula_sum   'Hg16 S8'
_cell_volume   638.08
_cell_formula_units_Z   8
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  0.71  0.12  0.12  1.0
  Hg  Hg1  1  0.12  0.71  0.12  1.0
  Hg  Hg2  1  0.71  0.71  0.71  1.0
  Hg  Hg3  1  0.12  0.12  0.71  1.0
  Hg  Hg4  1  0.25  0.25  0.24  1.0
  Hg  Hg5  1  0.26  0.25  0.25  1.0
  Hg  Hg6  1  0.25  0.26  0.25  1.0
  Hg  Hg7  1  0.25  0.24  0.25  1.0
  Hg  Hg8  1  0.24  0.25  0.25  1.0
  Hg  Hg9  1  0.25  0.25  0.26  1.0
  Hg  Hg10  1  0.83  0.83  0.84  1.0
  Hg  Hg11  1  0.82  0.83  0.83  1.0
  Hg  Hg12  1  0.83  0.82  0.83  1.0
  Hg  Hg13  1  0.83  0.84  0.83  1.0
  Hg  Hg14  1  0.84  0.83  0.83  1.0
  Hg  Hg15  1  0.83  0.83  0.82  1.0
  S  S16  1  0.44  0.44  0.22  1.0
  S  S17  1  0.22  0.22  0.22  1.0
  S  S18  1  0.44  0.22  0.44  1.0
  S  S19  1  0.22  0.44  0.44  1.0
  S  S20  1  0.64  0.64  0.86  1.0
  S  S21  1  0.86  0.86  0.86  1.0
  S  S22  1  0.64  0.86  0.64  1.0
  S  S23  1  0.86  0.64  0.64  1.0

data_Hg2S
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.66
_cell_length_b   9.66
_cell_length_c   23.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hg2S
_chemical_formula_sum   'Hg48 S24'
_cell_volume   1914.23
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.0  0.01  0.75  1.0
  Hg  Hg1  9  0.0  0.01  0.16  1.0
  Hg  Hg2  9  0.01  0.0  0.75  1.0
  Hg  Hg3  9  0.01  0.0  0.17  1.0
  Hg  Hg4  9  0.19  0.39  0.68  1.0
  Hg  Hg5  3  0.0  0.0  0.29  1.0
  S  S6  9  0.07  0.15  0.29  1.0
  S  S7  9  0.15  0.07  0.63  1.0
  S  S8  3  0.0  0.0  0.14  1.0
  S  S9  3  0.0  0.0  0.78  1.0

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