On Tue, Mar 21, 2017 at 3:02 AM, <ifeffit-request@millenia.cars.aps.anl.gov> wrote:

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Today's Topics:

1. Re: Ifeffit Digest, Vol 169, Issue 9 (Robert Gordon)

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Message: 1
Date: Mon, 20 Mar 2017 12:02:41 -0700
From: Robert Gordon <ragordon@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 <bravel@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 ------------------------------------ bravel@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/
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End of Ifeffit Digest, Vol 169, Issue 20
****************************************

Abhinav Prabhakar