#------------------------------------------------------------------------------ #$Date: 2017-10-14 22:18:49 +0200 (Sat, 14 Oct 2017) $ #$Revision: 202019 $ #$URL: svn://www.crystallography.net/cod/cif/9/01/15/9011580.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_9011580 loop_ _publ_author_name 'David, W. I. F.' 'Ibberson, R. M.' 'Matthewman, J. C.' 'Prassides, K.' 'Dennis, T. J. S.' 'Hare, J. P.' 'Kroto, H. W.' 'Taylor, R.' 'Walton, D. R. M.' _publ_section_title ; Crystal structure and bonding of ordered C60 Locality: synthetic Sample: at T = 5 K Note: phase: carbon C60 ; _journal_name_full Nature _journal_page_first 147 _journal_page_last 149 _journal_paper_doi 10.1038/353147a0 _journal_volume 353 _journal_year 1991 _chemical_formula_sum C60 _chemical_name_mineral Buckminsterfullerene _space_group_IT_number 205 _symmetry_space_group_name_Hall '-P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P a -3' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 14.04078 _cell_length_b 14.04078 _cell_length_c 14.04078 _cell_volume 2768.049 _database_code_amcsd 0014679 _diffrn_ambient_temperature 5 _exptl_crystal_density_diffrn 1.729 _cod_depositor_comments ; Adding the '_atom_site_type_symbol' data item. Antanas Vaitkus, 2017-03-05 ; _cod_original_sg_symbol_H-M 'P a 3' _cod_database_code 9011580 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+z,x,1/2-y z,1/2-x,1/2+y 1/2-z,1/2+x,y -z,-x,-y 1/2+y,1/2-z,-x 1/2-y,-z,1/2+x -y,1/2+z,1/2-x y,z,x x,1/2-y,1/2+z 1/2-x,1/2+y,z 1/2+x,y,1/2-z -x,-y,-z 1/2-z,-x,1/2+y -z,1/2+x,1/2-y 1/2+z,1/2-x,-y z,x,y 1/2-y,1/2+z,x 1/2+y,z,1/2-x y,1/2-z,1/2+x -y,-z,-x -x,1/2+y,1/2-z 1/2+x,1/2-y,-z 1/2-x,-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C11 C 0.22940 -0.03250 0.10100 0.00380 C12 C 0.24670 -0.05400 0.00610 0.00380 C21 C 0.20810 0.06460 0.12890 0.00380 C22 C 0.20660 -0.14010 -0.03600 0.00380 C23 C 0.17100 -0.09630 0.15900 0.00380 C34 C 0.22360 0.11220 -0.03710 0.00380 C24 C 0.24390 0.01920 -0.06360 0.00380 C31 C 0.20530 0.13490 0.06160 0.00380 C32 C 0.15030 -0.20170 0.02020 0.00380 C33 C 0.13230 -0.17930 0.11860 0.00380 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 110185

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