data_SiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   4.96
_cell_length_c   30.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiS2
_chemical_formula_sum   'Si2 S4'
_cell_volume   859.2
_cell_formula_units_Z   2
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
  Si  Si0  1  0.25  0.5  0.18  1.0
  Si  Si1  1  0.75  0.5  0.18  1.0
  S  S2  1  0.5  0.28  0.14  1.0
  S  S3  1  0.0  0.72  0.14  1.0
  S  S4  1  0.5  0.72  0.22  1.0
  S  S5  1  0.0  0.28  0.22  1.0

Si Si S S S S 0 5 o o o 0 3 o o o 0 2 o o o 0 4 o o o 1 2 o o o 1 4 o o o 1 5 + o o 1 3 + o o 
data_SiS2
_symmetry_space_group_name_H-M   Pccm
_cell_length_a   4.96
_cell_length_b   30.93
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   49
_chemical_formula_structural   SiS2
_chemical_formula_sum   'Si2 S4'
_cell_volume   859.2
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, -y, z'
  4  'x, y, -z'
  5  'x, -y, -z+1/2'
  6  '-x, y, 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
  Si  Si0  2  0.5  0.5  0.25  1.0
  S  S1  4  0.28  0.46  0.5  1.0
