Dear All,<br> <br> I was about to calculate a structure with the sysmmetry of space group P21/m (number 11).But there appeared three of 11_p21/m while using the w2web. I could not decide which one to apply. I tried all of three options and got the same error message in the page of w2web: cell parameters are not consistent with space group. And "Splitting of equivalent positions not available.To split you must select a
lattice type". And I tried input the same cell parameters as 10 10 10, I still got the same error message. I tried to exchang the y axis with z axis, the same message too.<br> Could anyone tell me what is wrong here.<br>
<br>My structure parameters are:<br>11_p21/m along b axis<br>Na 2e (0.03282 0.25 0.99343)(0.53282 0.25 0.50657)<br>Os1 2c (0 0 0.5)<br>Os2 2b (0.5 0 0)<br>O1 2c (0.48341 0.25 0.08088)(0.9831 0.25 0.41912)<br>O2 4f (0.28815 0.03944 0.71125)(0.78815 0.03944 0.78875)<br>
4f (x,y,z)(-x,y+1/2,-z)(-x,-y,-z)(x,-y+1/2,z)<br>2e (x,1/4,z)(-x,3/4,-z)<br>2c (0,0,1/2)(0,1/2,1/2)<br>2b (1/2,0,0)(1/2,1/2,0)<br>lattice paremeter 10.174669 14.324850 10.068786 <br><br><br> Pan Deng <br>
Nanjing University<br>