Dear all, In my input file to Avogadro, I have a CIF file that shown below:
... ... loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_occupancy NA1 Na 0.0 0.5 0.0 2.50 1.0 NA2 Na 0.0 0.4335 0.75 4.95 1.0 SI1 Si 0.19897 0.42771 0.5418 1.37 1.0 SI2 Si 0.19656 0.19092 0.5454 1.49 1.0 SI3 Si 0.0871 0.3840 0.25 1.21 0.5 SI4 Si 0.0866 0.2280 0.25 1.32 0.5 AL3 Al 0.0871 0.3840 0.25 1.21 0.5 ... ... I am curious what is occupancy means in CIF file. I confuse, why in the same coordinate there are two or more atoms exist? For example in above case, SI3 and AL3 are in the same place, but occ's value are 0.5 for each. It's different with SI1 that have occ's value is 1. Could someone give me an explanation? Warm regards, Indra Gunawan ------------------------------------------------------------------------------ LogMeIn Rescue: Anywhere, Anytime Remote support for IT. Free Trial Remotely access PCs and mobile devices and provide instant support Improve your efficiency, and focus on delivering more value-add services Discover what IT Professionals Know. Rescue delivers http://p.sf.net/sfu/logmein_12329d2d _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
