data_SnS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.89
_cell_length_c   25.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnS
_chemical_formula_sum   'Sn4 S4'
_cell_volume   863.73
_cell_formula_units_Z   4
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  Sn0  1  0.21  0.55  0.28  1.0
  Sn  Sn1  1  0.21  0.05  0.16  1.0
  Sn  Sn2  1  0.71  0.55  0.16  1.0
  Sn  Sn3  1  0.71  0.05  0.28  1.0
  S  S4  1  0.21  0.51  0.18  1.0
  S  S5  1  0.21  0.01  0.27  1.0
  S  S6  1  0.71  0.51  0.27  1.0
  S  S7  1  0.71  0.01  0.18  1.0

S S Sn Sn 0 3 o o o 0 3 o - o 0 3 - o o 0 3 - - o 0 2 o o o 1 2 + + o 1 2 + o o 1 2 o + o 1 2 o o o 1 3 o o o 
data_SnS
_symmetry_space_group_name_H-M   Aem2
_cell_length_a   25.24
_cell_length_b   5.82
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   39
_chemical_formula_structural   SnS
_chemical_formula_sum   'Sn4 S4'
_cell_volume   863.73
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y+1/2, z'
  4  'x, -y+1/2, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y, z+1/2'
  8  'x, -y, z+1/2'
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  4  0.06  0.25  0.91  1.0
  S  S1  4  0.04  0.25  0.45  1.0
