Phil, You are missing
_atom_site_type_symbol as a field in that _atom_site block. It's not the label that has to match the _type_symbol; it's the type_symbol. Labels could be anything; type_symbol is what correlates to oxidation number. This "symbol" isn't necessarily an element symbol. It could be, for example, "Ca2+". Quick fix: change your designation _atom_site_label to _atom_site_type_symbol and "spacefill IONIC" will work properly. I've cc'd Bob Downs at the Mineralogical Society of America in case he can somehow add those fields to his CIF files, because I see they are not there. Bob Phillip Barak wrote: >I'm using the 10.9.69 pre-release and am getting anomalous results with >"spacefill ionic". > >With an (abbreviated-for-clarity) file like this for calcite: > >data_global >_cell_length_a 4.988 >_cell_length_b 4.988 >_cell_length_c 17.061 >_cell_angle_alpha 90 >_cell_angle_beta 90 >_cell_angle_gamma 120 >_cell_volume 367.611 >_symmetry_space_group_name_H-M 'R -3 c' >loop_ > >>From the Jmol code, ionic radii should be: >C+4: 160 >O-2: 1320 >Ca+2: 990 >but with 'spacefill ionic' command, oxygen is smaller than calcium. Ideas? > >--Phillip Barak > >------------------------------------------------------------------------- >Take Surveys. Earn Cash. Influence the Future of IT >Join SourceForge.net's Techsay panel and you'll get the chance to share your >opinions on IT & business topics through brief surveys -- and earn cash >http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV >_______________________________________________ >Jmol-users mailing list >Jmol-users@lists.sourceforge.net >https://lists.sourceforge.net/lists/listinfo/jmol-users > > ------------------------------------------------------------------------- Take Surveys. Earn Cash. Influence the Future of IT Join SourceForge.net's Techsay panel and you'll get the chance to share your opinions on IT & business topics through brief surveys -- and earn cash http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
