data_15767-ICSD
#©2007 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                15767
_audit_creation_date               1980/01/01
_audit_update_record               1989/04/13
_chemical_name_systematic          Cyclo-20-sulfur
_chemical_formula_structural       S20
_chemical_formula_sum              S20
_publ_section_title
;
Darstellung und Kristallstruktur von Cyclooktadekaschwefel S18, und 
Cycloikosaschwefel, S20
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Zeitschrift fuer Anorganische und Allgemeine Chemie'
 1974 405 153 162 ZAACAB
2 Naturwissenschaften 1973 60 300 300 NATWAY
_publ_author_name
;
Schmidt, M.;Wilhelm, E.;Debaerdemaeker, T.;Hellner, E.;Kutoglu, A.
;
_cell_length_a                     18.58
_cell_length_b                     13.181
_cell_length_c                     8.6
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       2106.17
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b c n'
_symmetry_Int_Tables_number        60
_refine_ls_R_factor_all            0.089
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x, -y, z+1/2'
  2	'-x+1/2, y+1/2, z'
  3	'x+1/2, y+1/2, -z+1/2'
  4	'-x, -y, -z'
  5	'-x, y, -z+1/2'
  6	'x+1/2, -y+1/2, -z'
  7	'-x+1/2, -y+1/2, z+1/2'
  8	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
S0+	0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
S1 S0+ 8 d 0.0546 0.5242 0.7177 1. 0 
S2 S0+ 8 d 0.0973 0.4002 0.8211 1. 0 
S3 S0+ 8 d 0.0912 0.289 0.6563 1. 0 
S4 S0+ 8 d 0.1804 0.307 0.5189 1. 0 
S5 S0+ 8 d 0.263 0.2405 0.6338 1. 0 
S6 S0+ 8 d 0.2599 0.0888 0.5834 1. 0 
S7 S0+ 8 d 0.1946 0.0217 0.7422 1. 0 
S8 S0+ 8 d 0.0914 0.0299 0.656 1. 0 
S9 S0+ 8 d 0.0716 0.8937 0.5511 1. 0 
S10 S0+ 8 d 0.0543 0.7921 0.7257 1. 0 

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_B_11
_atom_site_aniso_B_22
_atom_site_aniso_B_33
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_23
S1 S0+ 5.9 4.1 12.9 -1.0 2.2 0.5
S2 S0+ 4.1 7.3 7.9 -.1 -.5 -.9
S3 S0+ 2.8 4.2 11.9 -.4 0.5 -1.0
S4 S0+ 3.9 7.2 6.9 -.4 0.2 -.4
S5 S0+ 2.4 6.2 8.4 -1.5 -.8 -.6
S6 S0+ 2.3 6.9 7.6 -.7 0.6 -.8
S7 S0+ 3.1 6. 6.2 -.1 -.8 0.4
S8 S0+ 2. 3.6 9.3 -.1 0.3 -.1
S9 S0+ 2.7 5.2 5.8 0.3 -.1 -.3
S10 S0+ 2.7 3.7 7.9 0.8 0.3 0.5
#End of data_15767-ICSD