data_[S40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3005]
_cell_length_b [10.9242]
_cell_length_c [9.1851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9025]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [S]
_chemical_formula_sum '[S40]'
_cell_volume [1283.4926]
_cell_formula_units_Z [40]
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
[
  S  S0  8  0.0722  0.0554  0.7307  1.0
  S  S1  8  0.0725  0.4536  0.2318  1.0
  S  S2  8  0.0784  0.3111  0.0832  1.0
  S  S3  8  0.1601  0.0870  0.3538  1.0
  S  S4  8  0.1989  0.1992  0.1971  1.0
]