[Ifeffit] Ru input file - a question and a problem

[Scott Calvin]

Hi Vivek,

This one's easy: atoms works to five figures past the decimal point. 
You've written 1/3 as 0.33330, and 2/3 as 0.66670. Try 0.33333 and 
0.66667 and I think your problem will be solved...

--Scott Calvin
Sarah Lawrence College

At 05:15 PM 5/2/2007, you wrote:

>! This atoms input file was generated by Artemis 0.8.007
>! Atoms written by and copyright (c) Bruce Ravel, 1998-2001
>title = ...
>space = P63/MMC
>a =       2.7040        b =       2.7040        c =       4.2820
>alpha = 90.0    beta =  90.0    gamma = 120.0
>core =  Ru      edge =  K       rmax =    3.0
>shift   0.00000   0.00000   0.00000
>atoms
>! elem   x          y          z     tag           occ.
>   Ru    0.33330    0.66670    0.25000  Ru            1.00000
>