[Wien] converting struct file into CIF formant

[Gavin Abo]

Prof. Marks,

Appreciate the warning and rhetorical questions.

I downloaded your "ct1c00630_si_002.zip" file at [1] and extracted 
1x1.cif from it.

I opened it in the Windows 64-bit Edition of VESTA version 3.5.7 and 
exported it from VESTA as a .cif.

Indeed, that VESTA version takes the 8 places after the decimal point 
and truncates the atomic positions to 6 places.

I also uploaded the 1x1.cif in the Structure Data Converter & Editor of 
Bilbao Crystallographic Server [2] and it could not read the Symmetry 
Operations from the cif and truncated to 5 places.

                                                          For example, 
your .cif: Ti001  z=0.20224167

VESTA exported .cif: Ti001  z=0.202242

 From Bilbao's "Export to Standard CIF format" button: Ti001 z=0.20224

Should significant digits [2] be of concern, I will have to copy the 
value from StructGen for example and use a text editor [4] to adjust the 
exported .cif from those software programs.  Or perhaps a software 
program like publCIF [5] or EnCIFer [6] would work instead of a text 
editor to edit the .cif.  Or I could use WIEN2k's .struct to .cif 
converter command "x struct2cif" (or "x cif2struct" to go the opposite 
way) described in the WIEN2k usersguide [7] as you have already mentioned.

[1] https://doi.org/10.1021/acs.jctc.1c00630
[2] https://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php
[3] https://en.wikipedia.org/wiki/Significant_figures
[4] https://en.wikipedia.org/wiki/List_of_text_editors
[5] https://journals.iucr.org/services/cif/publcif/
[6] https://www.ccdc.cam.ac.uk/Community/csd-community/encifer/
[7] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf

Thanks,

Gavin

On 8/25/2021 6:35 AM, Laurence Marks wrote:
> Sorry Gavin, but I would be very cautious about these versions. Do 
> they preserve symmetry, and do they have 8 digits? Do they truly obey 
> the CIF definitions? (struct2cif somewhat does).
>
> _____
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what 
> nobody else has thought", Albert Szent-Györgyi
> www.numis.northwestern.edu <http://www.numis.northwestern.edu>
>
> On Wed, Aug 25, 2021, 07:32 Gavin Abo <gabo13279 at gmail.com 
> <mailto:gabo13279 at gmail.com>> wrote:
>
>     See VESTA's website [1] on how it exports cif [2] and opens a
>     .struct file.
>
>     CrystalMaker also has a "Import Data From: WIEN2k Structure" and
>     "Export
>     Data To: CIF" according to its website [3].
>
>     [1]
>     https://urldefense.com/v3/__https://jp-minerals.org/vesta/en/__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKL-f_jFpQ$
>     <https://urldefense.com/v3/__https://jp-minerals.org/vesta/en/__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKL-f_jFpQ$>
>
>     [2]
>     https://urldefense.com/v3/__https://youtu.be/lxMbH71JvHA__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKKY62ZEnw$
>     <https://urldefense.com/v3/__https://youtu.be/lxMbH71JvHA__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKKY62ZEnw$>
>
>     [3]
>     https://urldefense.com/v3/__http://crystalmaker.com/crystalmaker/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKJ4aeXwDg$
>     <https://urldefense.com/v3/__http://crystalmaker.com/crystalmaker/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKJ4aeXwDg$>
>
>
>     On 8/25/2021 5:56 AM, 413119008 at nitt.edu
>     <mailto:413119008 at nitt.edu> wrote:
>     > Respected sir,
>     >
>     >
>     >             Is there any way to convert a .struct file into .cif
>     file
>     > format?
>
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