data_global
_chemical_name_mineral 'Sulphur'
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
;
_database_code_amcsd 0010056
_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   0.85584  -0.04733  -0.04854   0.04500
S2   0.70733  -0.02023   0.00409   0.04500
S3   0.78415   0.03022   0.07623   0.04600
S4   0.78596  -0.09232   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 0.06080 0.03960 0.03330 0.00320 0.00520 0.00800
S2 0.04410 0.04860 0.04140 0.00990 -0.00530 0.00170
S3 0.05800 0.03700 0.04260 0.00100 0.00410 -0.00900
S4 0.03360 0.06230 0.03380 -0.00180 0.00610 0.00290