Hello Robert, Thanks for your help.
We do not have access to ICSD at the moment, but should get it soon. I can't see the pdf that you attached. Could you send it again? Thank you very much. Regards, Abhinav On Tue, Mar 21, 2017 at 3:02 AM, <ifeffit-requ...@millenia.cars.aps.anl.gov> wrote: > Send Ifeffit mailing list submissions to > ifeffit@millenia.cars.aps.anl.gov > > To subscribe or unsubscribe via the World Wide Web, visit > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > or, via email, send a message with subject or body 'help' to > ifeffit-requ...@millenia.cars.aps.anl.gov > > You can reach the person managing the list at > ifeffit-ow...@millenia.cars.aps.anl.gov > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Ifeffit digest..." > > > Today's Topics: > > 1. Re: Ifeffit Digest, Vol 169, Issue 9 (Robert Gordon) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 20 Mar 2017 12:02:41 -0700 > From: Robert Gordon <ragor...@alumni.sfu.ca> > To: XAFS Analysis using Ifeffit <ifeffit@millenia.cars.aps.anl.gov> > Subject: Re: [Ifeffit] Ifeffit Digest, Vol 169, Issue 9 > Message-ID: > <CA+FiM0HUOwyvK-=pU7Xa0UC-U=PKqeHYyu2gZ-VQgfYsxQt+7Q@mail. > gmail.com> > Content-Type: text/plain; charset="utf-8" > > Abhinav, > > As I mentioned previously, it is often helpful to check a database (i.e. > the ICSD) for a standardised form of the crystal structure. > As a courtesy, I have done that for you for this structure and attached a > pdf. You would need to enter the structural > information manually in ATOMS rather than by importing a cif file. > > Looking at the notes, the transformation from B11b to Cc is not so > straightforward. > > You should check with your institution to see if they have access to this > (ICSD) resource. > > regards, > Robert > > > On Wed, Mar 15, 2017 at 9:05 AM, Bruce Ravel <bra...@bnl.gov> wrote: > > > On 03/14/2017 06:15 AM, Abhinav Prabhakar wrote: > > > >> Attached is the CIF file in question. The crystal is Tobermorite 14A, > >> taken from COD website. > >> > >> > > Abhinav, > > > > I don't understand the contents of the CIF file in the context of the > copy > > of the International Tables that I have in front of me. The list of > > equivalent positions given in the CIF file just doesn't seem to be right > > for space group 9. > > > > The CIF file is clearly using the C axis as the unique axis since the z > > coordinate is the negated coordinate. But the list of positions does not > > correspond to any of the three cell choices. > > > > While this could be a problem in Artemis, I am inclined to think that the > > authors of the paper cited in the CIF file made some kind of non-standard > > choice for the setting of their crystal. > > > > As I said before, Artemis does what the International Tables tell it to > > do. If the author of a crystallography paper makes some non-standard > > choice, Artemis won't know how to deal with it. > > > > B > > > > > > > > -- > > Bruce Ravel ------------------------------------ bra...@bnl.gov > > > > National Institute of Standards and Technology > > Synchrotron Science Group at NSLS-II > > Building 743, Room 114 > > Upton NY, 11973 > > > > Homepage: http://bruceravel.github.io/home/ > > Software: https://github.com/bruceravel > > Demeter: http://bruceravel.github.io/demeter/ > > _______________________________________________ > > Ifeffit mailing list > > Ifeffit@millenia.cars.aps.anl.gov > > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/ > attachments/20170320/7f692aa4/attachment.html> > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: FIZ Karlsruhe ICSD_ Detailed View Collection Code 152489.pdf > Type: application/pdf > Size: 130405 bytes > Desc: not available > URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/ > attachments/20170320/7f692aa4/attachment.pdf> > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > Ifeffit mailing list > Ifeffit@millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit > > > ------------------------------ > > End of Ifeffit Digest, Vol 169, Issue 20 > **************************************** > -- *Abhinav Prabhakar*
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