* This Feff6 input file was generated by Demeter 0.0.1
 * Demeter written by and copyright (c) 2006-2007 Bruce Ravel

 *-----------------------------------------------------------------
 * These crystallographic data were used:
 *
 * space = 186
 * a     =   5.92800    b    =   5.92800    c     =   9.12600
 * alpha =  90.00000    beta =  90.00000    gamma = 120.00000
 * rmax  =   4.00000    core  = 4.0
 * shift = 0 0 0  # fix me!
 * atoms
 *   el.     x           y           z        tag
 *   Fe     0.16950     0.83040     0.63650   Fe1
 *   Fe     0.33333     0.66667     0.33790   Fe2
 *   Fe     0.33333     0.66667     0.95950   Fe3
 *   O      0.00000     0.00000     0.04460   O1
 *   O      0.33333     0.66667     0.76340   O2
 *   O      0.16970     0.83020     0.24670   O3
 *   O      0.52270     0.47730     0.97960   O4
 *
 *-----------------------------------------------------------------
 * Absorption:
 *
 *  total mu*x=1:  7.335 microns,  unit edge step:  8.640 microns
 *  specific gravity:  4.870
 *
 *  normalization correction:     0.00061 ang^2
 *  i0 correction:                0.00079 ang^2
 *  self absorption correction:  -0.00040 ang^2
 *            amplitude factor:   4.416
 *  net correction:               0.00100 ang^2
 *-----------------------------------------------------------------

 TITLE 6L-Ferrihydrite
 TITLE Michel et al, Science, 2007


 HOLE      1   1.0   * FYI: (Fe K edge @ 7112 eV, second number is S0^2)
 *         mphase,mpath,mfeff,mchi
 CONTROL   1      1     1     1
 PRINT     1      0     0     0

 RMAX      4.0
 NLEG      4
 *CRITERIA  curved   plane

 POTENTIALS
  * ipot   Z      tag
     0     26     Fe
     1     26     Fe
     2     8      O


 ATOMS                  * this list contains 26 atoms
 *   x          y          z     ipot tag           distance
    0.00000    0.00000    0.00000  0  Fe1           0.00000
   -0.87069   -1.50749   -0.83868  2  O1            1.93236
    0.87223   -1.50779    1.00569  2  O3            2.01137
   -1.74190    0.00207    1.00569  2  O3            2.01137
    0.84056    1.45654    1.15809  2  O2            2.04186
    1.57967    0.17636   -1.43187  2  O4            2.13932
   -0.63762    1.45651   -1.43187  2  O4            2.13968
    2.52224    1.45681    0.00000  1  Fe1           2.91272
   -0.00051    2.91272    0.00000  1  Fe1           2.91272
   -2.61156   -1.50719    0.00000  1  Fe1           3.01528
   -0.00051   -3.01528    0.00000  1  Fe1           3.01528
    0.84056    1.45654   -2.72502  1  Fe2           3.20216
    2.55186   -1.50752   -1.61530  1  Fe3           3.37547
   -2.58194    1.45648   -1.61530  1  Fe3           3.37594
    0.84056    1.45654    2.94770  1  Fe3           3.39367
    1.57967    2.73666   -1.43187  2  O4            3.46914
    2.55186   -1.50752    1.83798  1  Fe2           3.48751
   -2.58194    1.45648    1.83798  1  Fe2           3.48797
    3.39139   -0.05276    1.00569  2  O3            3.53775
   -1.74241    2.91124    1.00569  2  O3            3.53875
    0.00103    0.00178   -3.55731  2  O3            3.55731
    1.81274   -0.22734    3.13113  2  O4            3.62515
   -1.10377    1.45651    3.13113  2  O4            3.62542
   -1.74241   -3.01676    1.00569  2  O3            3.62605
    1.57967   -3.19134   -1.43187  2  O4            3.83800
   -3.55413   -0.22734   -1.43187  2  O4            3.83846

 END