Just move that atom type block up in front of the atom coordinates. I know, probably shouldn't have to worry about this.....
Bob Phillip Barak wrote: >From: Bob Hanson <[EMAIL PROTECTED]> > > >>Quick fix: >> >>change your designation >> >>_atom_site_label >> >>to >> >>_atom_site_type_symbol >> >> > >I see how the fields didn't match before. At your suggestion, I modified >as (below). With 'spacefill IONIC', the ionic radius for calcium seems >right but carbon and oxygen are still wrong (oxygen should be bigger >than calcium)...and as before. Ideas, or pointer to correctly rendering >cif file? > >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_ >_atom_site_type_symbol >_atom_site_fract_x >_atom_site_fract_y >_atom_site_fract_z >Ca 0.00000 0.00000 0.00000 >C 0.00000 0.00000 0.25000 >O 0.25670 0.00000 0.25000 >loop_ >_atom_type_symbol >_atom_type_oxidation_number >Ca 2 >C 4 >O -2 > > > >>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_ >>_atom_site_label >>_atom_site_fract_x >>_atom_site_fract_y >>_atom_site_fract_z >>Ca 0.00000 0.00000 0.00000 >>C 0.00000 0.00000 0.25000 >>O 0.25670 0.00000 0.25000 >>loop_ >>_atom_type_symbol >>_atom_type_oxidation_number >>Ca 2 >>C 4 >>O -2 >> >>>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 >> >> >> >cashhttp://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 > > ------------------------------------------------------------------------- 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
