data_Sn2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.57
_cell_length_b   9.57
_cell_length_c   9.57
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2S
_chemical_formula_sum   'Sn16 S8'
_cell_volume   619.09
_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
  Sn  Sn8  1  0.69  0.07  0.07  1.0
  Sn  Sn9  1  0.07  0.69  0.07  1.0
  Sn  Sn10  1  0.69  0.69  0.69  1.0
  Sn  Sn11  1  0.07  0.07  0.69  1.0
  Sn  Sn12  1  0.15  0.15  0.83  1.0
  Sn  Sn13  1  0.47  0.15  0.15  1.0
  Sn  Sn14  1  0.15  0.47  0.15  1.0
  Sn  Sn15  1  0.15  0.83  0.15  1.0
  Sn  Sn16  1  0.83  0.15  0.15  1.0
  Sn  Sn17  1  0.15  0.15  0.47  1.0
  Sn  Sn18  1  0.76  0.76  0.08  1.0
  Sn  Sn19  1  0.45  0.76  0.76  1.0
  Sn  Sn20  1  0.76  0.45  0.76  1.0
  Sn  Sn21  1  0.76  0.08  0.76  1.0
  Sn  Sn22  1  0.08  0.76  0.76  1.0
  Sn  Sn23  1  0.76  0.76  0.45  1.0
  S  S0  1  0.8  0.8  0.73  1.0
  S  S1  1  0.73  0.73  0.73  1.0
  S  S2  1  0.8  0.73  0.8  1.0
  S  S3  1  0.73  0.8  0.8  1.0
  S  S4  1  0.11  0.11  0.18  1.0
  S  S5  1  0.18  0.18  0.18  1.0
  S  S6  1  0.11  0.18  0.11  1.0
  S  S7  1  0.18  0.11  0.11  1.0

data_Sn2S
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.57
_cell_length_b   9.57
_cell_length_c   23.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sn2S
_chemical_formula_sum   'Sn48 S24'
_cell_volume   1857.28
_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
  Sn  Sn0  9  0.11  0.21  0.75  1.0
  Sn  Sn1  9  0.11  0.21  0.13  1.0
  Sn  Sn2  9  0.21  0.41  0.72  1.0
  Sn  Sn3  9  0.21  0.11  0.34  1.0
  Sn  Sn4  9  0.21  0.11  0.96  1.0
  Sn  Sn5  3  0.0  0.0  0.31  1.0
  S  S6  9  0.02  0.04  0.86  1.0
  S  S7  9  0.04  0.02  0.22  1.0
  S  S8  3  0.0  0.0  0.27  1.0
  S  S9  3  0.0  0.0  0.82  1.0

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