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Re: [sdpd] Re: Help for space group symbol

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      <p>Dear daxu:<br>
<br>
There is a simple way. <br>
You just need to translate all coordinates from H(XYZ) to R(xyz) using following formula:<br>
x = Z-Y y = Z&#43;X z = Z&#43;Y-X<br>
<br>
Faithfully<br>
Jun Lu <br>
----------<br>
Member of Technical Staff in State Key Laboratory of Magnetism<br>
Beijing National Laboratory for Condensed Matter Physics<br>
Institute of Physics, Chinese Academy of Sciences<br>
100190 Beijing, P.R. China<br>
<a href="http://www.instrument.com.cn/ilog/handsomeland/";>http://www.instrument.com.cn/ilog/handsomeland/</a><br>
<br>
----- Original Message ----- <br>
  From: daxuliu <br>
  To: <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a> <br>
  Sent: Thursday, March 22, 2012 5:12 PM<br>
  Subject: [sdpd] Re: Help for space group symbol<br>
<br>
Dear Dr.Toebbens,thank you very much!<br>
  For R-3, if the rhombohedral axe is input in Fullprof, how to modify?<br>
  I wonder whether there are some differences with dolomite's structure because it's space group is R-3H when I input R-3.<br>
  Thanks a lot!<br>
<br>
--- In <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a>, &quot;Daniel M. Toebbens&quot; &lt;Daniel.Toebbens...@...&gt; wrote:<br>
  &gt;<br>
  &gt; Open the cif-files of structures in &quot;F d -3 m S&quot; (i.e. 75708) or &quot;F d -3 m Z&quot; (i.e. 73021) and look at the Wyckoff positions. In &quot;F d -3 m S&quot; it is 8a (0,0,0), 16d (5/8,5/8,5/8). In &quot;F d -3 m Z&quot; it is 8a (1/8,1/8,1/8), 16d (1/2,1/2,1/2), 16c(0,0,0). Compare with the tabulated positions (i.e. at the Bilbao Crystallographic Server) and it becomes obvious that Z indicates origin choice 2 and S is origin choice 1.<br>
  &gt; <br>
  &gt; For R-3H, again in the tabulated lists there are two choices for space group R-3, with rhombohedral axes and with hexagonal axes, and it is obvious which one is indicated by H. In this case, Fullprof can only support the hexagonal choice, so only R -3 is needed in the input.<br>
  &gt; <br>
  &gt; Good Luck,<br>
  &gt; Daniel Többens<br>
  &gt; <br>
  &gt; <br>
  &gt; On 22.03.2012 08:15, daxuliu wrote:<br>
  &gt; <br>
  &gt; <br>
  &gt; Hi,everyone,I'm here again!<br>
  &gt; I'm confused on some space group symbol in cif files. For example, the symmetry space group name H-M is &quot;F d -3 m S&quot; in the 75711(ICSD) file of Lithium Titanium Oxide. But &quot;F d -3 m S&quot; isn't normative, and I can't find in the internal space group table. In fact, there're two choices for space group F d -3 m, and the number of it is 227. I don't know which I will choose. I'm refining my data by Fullprof, and it's the choice 1 if the symbol &quot;Fd-3m:1&quot; is input, and it's 2 if &quot;Fd-3m&quot;. For my data,the choice 1 is right, but there are still somthing wrong. Another example is dolomite, the symbol is R-3H in 87088 or other number cif files. When I input R-3H in Fullprof, it isn't accepted by it until R-3 is input. I don't know what's the differences between them.<br>
  &gt; Cheers,Daxu<br>
  &gt; <br>
  &gt; <br>
  &gt; __._<br>
  &gt; <br>
  &gt; <br>
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