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<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Dear Wien2k users, <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>I have created a B type 32 atom supercell (2x2x2) with a structure file
having space group 225 for a compound of the type AO2. Atom A occupies the
corners of the cube and O occupies the tetrahedral sites. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Now, I want to add an interstitial atom O at the body centre position
that is at (0.5,0.5,0.5) to create AO2+x <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>In the supercell, A atoms have 16 diff positions and O also have 16
with multiplicity=2. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>There is no position in the structure file with the atomic positions
(0.5,0.5,0.5)<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Can anybody help me as to how to create this interstitial? <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Thank you <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Suddhasattwa <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
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