data_CS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   6.84
_cell_length_c   29.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CS2
_chemical_formula_sum   'C2 S4'
_cell_volume   838.45
_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
  C  C0  1  0.5  0.0  0.17  1.0
  C  C1  1  0.0  0.5  0.17  1.0
  S  S2  1  0.67  0.0  0.12  1.0
  S  S3  1  0.17  0.5  0.12  1.0
  S  S4  1  0.33  0.0  0.21  1.0
  S  S5  1  0.83  0.5  0.21  1.0

C S S 0 2 o o o 0 1 o o o 
data_CS2
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   4.11
_cell_length_b   6.84
_cell_length_c   29.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   CS2
_chemical_formula_sum   'C2 S4'
_cell_volume   838.45
_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+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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
  C  C0  2  0.0  0.5  0.0  1.0
  S  S1  4  0.17  0.5  0.95  1.0

C C S S S S