#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2103388.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # 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_2103388 loop_ _publ_author_name 'Marsh, Richard E.' _publ_section_title ; The space groups of point group C~3~: some corrections, some comments ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 893 _journal_page_last 899 _journal_volume 58 _journal_year 2002 _chemical_formula_sum 'C6 H6 O2.04 S0.02' _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R -3' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_length_a 38.26 _cell_length_b 38.26 _cell_length_c 5.605 _cell_volume 7105.525 _[local]_cod_data_source_file bk0117.cif _[local]_cod_data_source_block BOSVEK _[local]_cod_chemical_formula_sum_orig 'C6 H6 O2.04 S.02' _cod_database_code 2103388 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 0.0652 0.0735 0.4932 O2 0.1570 0.1922 -0.1614 O3 0.2810 0.2382 0.1604 O4 0.2244 0.3164 0.7411 O5 0.1498 0.2602 0.8816 O6 0.0338 0.2298 0.1962 C1 0.0888 0.1024 0.3302 C2 0.1050 0.0940 0.1292 C3 0.1274 0.1244 -0.0325 C4 0.1341 0.1632 0.0050 C5 0.1180 0.1716 0.2054 C6 0.0950 0.1412 0.3665 C7 0.2672 0.2575 0.3041 C8 0.2894 0.2788 0.4993 C9 0.2761 0.2986 0.6508 C10 0.2396 0.2968 0.5940 C11 0.2170 0.2768 0.3978 C12 0.2313 0.2571 0.2491 C13 0.1208 0.2540 0.7106 C14 0.1269 0.2820 0.5380 C15 0.0974 0.2733 0.3668 C16 0.0620 0.2370 0.3736 C17 0.0546 0.2094 0.5524 C18 0.0836 0.2172 0.7258