<div dir="ltr"><span style="font-size:12.8px"><span style="font-size:12.8px">Dear Professor Blaha, Wien2k community and experts,</span><div style="font-size:12.8px"><br></div></span><div style="font-size:12.8px">   I am working on the compound Al72Ni9Fe19. This system crystallizes in the space group P63/mmc (No. 194). Two of the Wyckoff sites are partially occupied by Fe and Ni atoms, I would like to know how to construct the master input file, (case.struct) for this system since both atoms occupy the same Wyckoff sites but with different proportions. I have looked through the mailing list and have not found anything particular regarding this type of problem. The atomic positions are given below:</div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px"><b><u>Atom</u></b><b style="font-size:12.8px">                                             <u>Wyckoff Site</u>                                               <u> (x,y,z)</u></b></div><div style="font-size:12.8px"><b style="font-size:12.8px"><u><br></u></b></div><div style="font-size:12.8px">Al(1)                                                   2<i>a</i>                                                           (0,0,0)</div><div style="font-size:12.8px">Al(2)                                                   6<i>h</i>                                                           (0.4647,0.9294,0.25)</div><div style="font-size:12.8px">Al(3)                                                   12<i>k                                                          </i>(0.1935,0.3870,0.9392)</div><div style="font-size:12.8px">0.6786Fe(1)+0.3114Ni(1)                       2<i>d</i>                                                           (1/3,2/3,3/4)</div><div style="font-size:12.8px">0.6786Fe(2)+0.3114Ni(2)                       6<i>h</i>                                                           (0.1256,0.2512,0.25)</div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px">     As seen above, the iron and nickel atoms occupy the Wyckoff sites at an approximate 2/1 (Fe/Ni) ratio. Your assistance towards constructing the case.struct file for this compound is truly appreciated.</div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px"><div style="font-size:12.8px">With regards,</div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px">Farshad Nejadsattari,</div><div style="font-size:12.8px">PhD candidate in condensed matter physics,</div><div style="font-size:12.8px">University of Ottawa, Canada</div><div><img src="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif" class=""></div><div class=""><div id=":wi" class="" tabindex="0"><img class="" src="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif"></div></div><span class=""><font color="#888888"><div style="font-size:12.8px"><br></div></font></span></div></div>