#------------------------------------------------------------------------------ #$Date: 2018-06-14 07:22:53 +0300 (Thu, 14 Jun 2018) $ #$Revision: 208364 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/33/2103388.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_paper_doi 10.1107/S0108768102011758 _journal_volume 58 _journal_year 2002 _chemical_formula_moiety 'C6 H6 O2, 0.02(S O2)' _chemical_formula_sum 'C6 H6 O2.04 S0.02' _space_group_crystal_system trigonal _space_group_IT_number 148 _space_group_name_Hall '-R 3' _space_group_name_H-M_alt 'R -3 :H' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_formula_units_Z 54 _cell_length_a 38.26 _cell_length_b 38.26 _cell_length_c 5.605 _cell_volume 7105.525 _cod_data_source_file bk0117.cif _cod_data_source_block BOSVEK _cod_depositor_comments ; Marking attached hydrogen atoms. Antanas Vaitkus, 2018-06-14 Updating space group information. Antanas Vaitkus, 2018-06-14 Adding the _cell_formula_units_Z and _chemical_formula_moiety data items after consulting the original publication. Antanas Vaitkus, 2017-08-03 ; _cod_original_sg_symbol_H-M 'R -3' _cod_original_formula_sum 'C6 H6 O2.04 S.02' _cod_database_code 2103388 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -x,-y,-z 5 y,-x+y,-z 6 x-y,x,-z 7 x+2/3,y+1/3,z+1/3 8 -y+2/3,x-y+1/3,z+1/3 9 -x+y+2/3,-x+1/3,z+1/3 10 -x+2/3,-y+1/3,-z+1/3 11 y+2/3,-x+y+1/3,-z+1/3 12 x-y+2/3,x+1/3,-z+1/3 13 x+1/3,y+2/3,z+2/3 14 -y+1/3,x-y+2/3,z+2/3 15 -x+y+1/3,-x+2/3,z+2/3 16 -x+1/3,-y+2/3,-z+2/3 17 y+1/3,-x+y+2/3,-z+2/3 18 x-y+1/3,x+2/3,-z+2/3 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_attached_hydrogens O1 0.0652 0.0735 0.4932 1 O2 0.1570 0.1922 -0.1614 1 O3 0.2810 0.2382 0.1604 1 O4 0.2244 0.3164 0.7411 1 O5 0.1498 0.2602 0.8816 1 O6 0.0338 0.2298 0.1962 1 C1 0.0888 0.1024 0.3302 0 C2 0.1050 0.0940 0.1292 1 C3 0.1274 0.1244 -0.0325 1 C4 0.1341 0.1632 0.0050 0 C5 0.1180 0.1716 0.2054 1 C6 0.0950 0.1412 0.3665 1 C7 0.2672 0.2575 0.3041 0 C8 0.2894 0.2788 0.4993 1 C9 0.2761 0.2986 0.6508 1 C10 0.2396 0.2968 0.5940 0 C11 0.2170 0.2768 0.3978 1 C12 0.2313 0.2571 0.2491 1 C13 0.1208 0.2540 0.7106 0 C14 0.1269 0.2820 0.5380 1 C15 0.0974 0.2733 0.3668 1 C16 0.0620 0.2370 0.3736 0 C17 0.0546 0.2094 0.5524 1 C18 0.0836 0.2172 0.7258 1