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<p>Prof. Marks,</p>
<p>Appreciate the warning and rhetorical questions.</p>
<p>I downloaded your "ct1c00630_si_002.zip" file at [1] and
extracted 1x1.cif from it.</p>
<p>I opened it in the Windows 64-bit Edition of VESTA version 3.5.7
and exported it from VESTA as a .cif.</p>
<p>Indeed, that VESTA version takes the 8 places after the decimal
point and truncates the atomic positions to 6 places.</p>
<p>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.</p>
<p> For
example, your .cif: Ti001 z=0.20224167 <br>
</p>
<p>
VESTA exported .cif: Ti001 z=0.202242<br>
</p>
<p>From Bilbao's "Export to Standard CIF format" button: Ti001
z=0.20224</p>
<p>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.<br>
</p>
[1] <a class="moz-txt-link-freetext" href="https://doi.org/10.1021/acs.jctc.1c00630">https://doi.org/10.1021/acs.jctc.1c00630</a><br>
[2]
<a class="moz-txt-link-freetext" href="https://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php">https://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php</a><br>
[3] <a class="moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/Significant_figures">https://en.wikipedia.org/wiki/Significant_figures</a><br>
[4] <a class="moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/List_of_text_editors">https://en.wikipedia.org/wiki/List_of_text_editors</a><br>
[5] <a class="moz-txt-link-freetext" href="https://journals.iucr.org/services/cif/publcif/">https://journals.iucr.org/services/cif/publcif/</a><br>
[6] <a class="moz-txt-link-freetext" href="https://www.ccdc.cam.ac.uk/Community/csd-community/encifer/">https://www.ccdc.cam.ac.uk/Community/csd-community/encifer/</a><br>
[7]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a><br>
<p>Thanks,</p>
<p>Gavin<br>
</p>
<div class="moz-cite-prefix">On 8/25/2021 6:35 AM, Laurence Marks
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CANkSMZD6+X-HjYnxuz54LfdGirHiJSo7UJd2D3Qbyi=zorBsrA@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="auto">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).<br>
<br>
<div data-smartmail="gmail_signature">_____<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think
what nobody else has thought", Albert Szent-Györgyi<br>
<a href="http://www.numis.northwestern.edu"
moz-do-not-send="true">www.numis.northwestern.edu</a></div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, Aug 25, 2021, 07:32
Gavin Abo <<a href="mailto:gabo13279@gmail.com"
moz-do-not-send="true">gabo13279@gmail.com</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">See VESTA's
website [1] on how it exports cif [2] and opens a .struct
file.<br>
<br>
CrystalMaker also has a "Import Data From: WIEN2k Structure"
and "Export <br>
Data To: CIF" according to its website [3].<br>
<br>
[1] <a
href="https://urldefense.com/v3/__https://jp-minerals.org/vesta/en/__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKL-f_jFpQ$"
rel="noreferrer noreferrer" target="_blank"
moz-do-not-send="true">https://urldefense.com/v3/__https://jp-minerals.org/vesta/en/__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKL-f_jFpQ$</a>
<br>
[2] <a
href="https://urldefense.com/v3/__https://youtu.be/lxMbH71JvHA__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKKY62ZEnw$"
rel="noreferrer noreferrer" target="_blank"
moz-do-not-send="true">https://urldefense.com/v3/__https://youtu.be/lxMbH71JvHA__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKKY62ZEnw$</a>
<br>
[3] <a
href="https://urldefense.com/v3/__http://crystalmaker.com/crystalmaker/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKJ4aeXwDg$"
rel="noreferrer noreferrer" target="_blank"
moz-do-not-send="true">https://urldefense.com/v3/__http://crystalmaker.com/crystalmaker/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKJ4aeXwDg$</a>
<br>
<br>
On 8/25/2021 5:56 AM, <a href="mailto:413119008@nitt.edu"
target="_blank" rel="noreferrer" moz-do-not-send="true">413119008@nitt.edu</a>
wrote:<br>
> Respected sir,<br>
><br>
><br>
> Is there any way to convert a .struct file
into .cif file <br>
> format?</blockquote>
</div>
</blockquote>
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