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<p>A brief view in XCrySDen of</p>
<p><br>
</p>
<p>Spacegroup: 221_Pm-3m<br>
</p>
<p>a = b = c = 6.3391</p>
<p>alpha = beta = gamma = 90</p>
<p>Pb (0, 0, 0)</p>
<p>I (0, 0.072, 0.5)<br>
</p>
<p>C (0.426, 0.426, 0.5) or (0.574, 0.574, 0.5)<br>
</p>
<p>N (0.627, 0.627, 0.5)<br>
</p>
<br>
from the article titled "<span class="hlFld-Title">CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub>,
A Potential Solar Cell Candidate: Structural and Spectroscopic
Investigations</span>" [
<a class="moz-txt-link-freetext" href="http://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b09718">http://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b09718</a> ] shows
overlapping atoms indicating that this structure may have a partial
occupancy.<br>
<br>
WIEN2k does not accept case.struct files having a partial
occupancy. Reference the links in the post at:<br>
<br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13806.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13806.html</a><br>
<br>
<div class="moz-cite-prefix">On 9/8/2017 3:44 AM, AJAY SINGH VERMA
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:PS1PR03MB17086675D6A81FA530E995ECE2950@PS1PR03MB1708.apcprd03.prod.outlook.com">
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<div style="font-family: Calibri, Helvetica, sans-serif, serif,
EmojiFont; font-size: 16px; margin-top: 0px; margin-bottom:
0px;">
Dear Sir,</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif,
EmojiFont; font-size: 16px; margin-top: 0px; margin-bottom:
0px;">
thanks for your guidance about the cif files.</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif,
EmojiFont; font-size: 16px; margin-top: 0px; margin-bottom:
0px;">
but i am trying to generate a struct file for CH3NH3PbI3 cubic
with space group Pm-3m (221).</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif,
EmojiFont; font-size: 16px; margin-top: 0px; margin-bottom:
0px;">
I am facing the problem in the position OR coordinates of C
& H</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif,
EmojiFont; font-size: 16px; margin-top: 0px; margin-bottom:
0px;">
Kindly help me.</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif,
EmojiFont; font-size: 16px; margin-top: 0px; margin-bottom:
0px;">
thanks</div>
<br>
</div>
</blockquote>
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