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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/28/9012852.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9012852
loop_
_publ_author_name
'Luger, P.'
'Bradaczek, H.'
'Steudel, R.'
'Rebsch, M.'
_publ_section_title
;
 Rontgenstrukturanalyse von cyclooctaschwefeloxid
;
_journal_name_full               'Chemische Berichte'
_journal_page_first              180
_journal_page_last               184
_journal_paper_doi               10.1002/cber.19761090117
_journal_volume                  109
_journal_year                    1976
_chemical_formula_structural     S8O
_chemical_formula_sum            'O S8'
_space_group_IT_number           29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.197
_cell_length_b                   7.973
_cell_length_c                   8.096
_cell_formula_units_Z            4
_cell_volume                     851.859
_database_code_amcsd             0012193
_exptl_crystal_density_diffrn    2.125
_cod_original_cell_volume        851.858
_cod_original_formula_sum        'S8 O'
_cod_database_code               9012852
_amcsd_formula_title             S8O
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,-y,z
1/2-x,y,1/2+z
-x,-y,1/2+z
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 0.02600 0.03500 0.02800 -0.00300 -0.00400 0.00300
S2 0.03500 0.04200 0.03600 0.00500 0.00800 0.01400
S3 0.03700 0.03000 0.03600 0.00300 0.00600 -0.00400
S4 0.03100 0.04400 0.03800 0.00300 -0.00500 0.00100
S5 0.03900 0.03600 0.03500 -0.00200 0.01100 -0.00300
S6 0.03300 0.03400 0.03900 -0.00600 0.00200 -0.00800
S7 0.03500 0.03500 0.03500 -0.00400 -0.00300 -0.00600
S8 0.03300 0.03400 0.03200 0.00000 0.00500 -0.00300
O1 0.05000 0.05900 0.02300 -0.00500 0.00800 -0.00500
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 0.26600 0.68870 0.34310
S2 0.35610 0.52080 0.50080
S3 0.47770 0.47510 0.36020
S4 0.59040 0.64110 0.42570
S5 0.59120 0.82240 0.24660
S6 0.53000 0.03280 0.35020
S7 0.37930 0.04600 0.27910
S8 0.29710 0.93450 0.45590
O1 0.31660 0.68950 0.17960
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30654016
2 AMCSD 0012193
