[Wien] How to choose the space group

[潘登]

Dear All,

         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.
      Could anyone tell me what is wrong here.

My structure parameters are:
11_p21/m along b axis
Na 2e (0.03282 0.25 0.99343)(0.53282 0.25 0.50657)
Os1 2c (0 0 0.5)
Os2 2b (0.5 0 0)
O1  2c (0.48341 0.25 0.08088)(0.9831 0.25 0.41912)
O2  4f (0.28815 0.03944 0.71125)(0.78815 0.03944 0.78875)
4f      (x,y,z)(-x,y+1/2,-z)(-x,-y,-z)(x,-y+1/2,z)
2e      (x,1/4,z)(-x,3/4,-z)
2c      (0,0,1/2)(0,1/2,1/2)
2b      (1/2,0,0)(1/2,1/2,0)
lattice paremeter 10.174669 14.324850 10.068786


     Pan Deng
   Nanjing University
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