data_global
_chemical_name_mineral 'Sulfur'
loop_
_publ_author_name
'Rettig S J'
'Trotter J'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 43 
_journal_year 1987
_journal_page_first 2260
_journal_page_last 2262
_publ_section_title
;
 Refinement of the structure of orthorhombic sulfur, alpha-S8
 Sample: at T = 298 K
 Note: alpha phase
 Note: coordinate positions of atoms correspond to high-angle refinements
;
_database_code_amcsd 0010059
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'S'
_cell_length_a 10.4646
_cell_length_b 12.8660
_cell_length_c 24.4860
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 3296.735
_exptl_crystal_density_diffrn      2.067
_symmetry_space_group_name_H-M 'F d d d'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  '3/4+x,-y,3/4+z'
  '3/4+x,1/2-y,1/4+z'
  '1/4+x,-y,1/4+z'
  '1/4+x,1/2-y,3/4+z'
  '3/4-x,y,3/4-z'
  '3/4-x,1/2+y,1/4-z'
  '1/4-x,y,1/4-z'
  '1/4-x,1/2+y,3/4-z'
  '-x,3/4+y,3/4+z'
  '-x,1/4+y,1/4+z'
  '1/2-x,3/4+y,1/4+z'
  '1/2-x,1/4+y,3/4+z'
  'x,3/4-y,3/4-z'
  'x,1/4-y,1/4-z'
  '1/2+x,3/4-y,1/4-z'
  '1/2+x,1/4-y,3/4-z'
  '3/4+x,3/4+y,-z'
  '3/4+x,1/4+y,1/2-z'
  '1/4+x,3/4+y,1/2-z'
  '1/4+x,1/4+y,-z'
  '3/4-x,3/4-y,z'
  '3/4-x,1/4-y,1/2+z'
  '1/4-x,3/4-y,1/2+z'
  '1/4-x,1/4-y,z'
  '-x,-y,-z'
  '-x,1/2-y,1/2-z'
  '1/2-x,-y,1/2-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S1   0.85585  -0.04732  -0.04860   0.04400
S2   0.70723  -0.02031   0.00406   0.04400
S3   0.78402   0.03022   0.07618   0.04500
S4   0.78595  -0.09239   0.12947   0.04300
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 0.05980 0.03900 0.03260 0.00310 0.00480 0.00790
S2 0.04390 0.04780 0.04110 0.00960 -0.00510 0.00150
S3 0.05720 0.03660 0.04240 0.00110 0.00610 -0.00910
S4 0.03320 0.06180 0.03310 -0.00210 0.00580 0.00280