* 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 30 atoms
 *   x          y          z     ipot tag           distance
    0.00000    0.00000    0.00000  0  Fe3           0.00000
    0.00000    0.00000   -1.78961  2  O2            1.78961
    1.94432    0.00003    0.18343  2  O4            1.95296
   -0.97219   -1.68382    0.18343  2  O4            1.95296
   -0.97219    1.68388    0.18343  2  O4            1.95301
    0.84004   -1.45441    2.62099  2  O3            3.11296
    0.83953    1.45476    2.62099  2  O3            3.11299
   -1.67962   -0.00027    2.62099  2  O3            3.11299
   -0.02962   -2.96367    1.61530  1  Fe1           3.37542
    2.58143    1.45624    1.61530  1  Fe1           3.37544
   -2.55186    1.50752    1.61530  1  Fe1           3.37547
    2.58194   -1.45648    1.61530  1  Fe1           3.37594
   -2.55237   -1.50776    1.61530  1  Fe1           3.37596
   -0.02962    2.96433    1.61530  1  Fe1           3.37599
    0.84107   -1.45618   -2.94770  1  Fe1           3.39364
    0.84056    1.45654   -2.94770  1  Fe1           3.39367
   -1.68168   -0.00027   -2.94770  1  Fe1           3.39367
    0.00000    0.00000    3.45328  1  Fe2           3.45328
    1.71125   -2.96397    0.77662  2  O1            3.50951
   -3.42255    0.00003    0.77662  2  O1            3.50956
    1.71125    2.96403    0.77662  2  O1            3.50956
   -0.03168   -2.96367   -1.94201  2  O3            3.54341
    2.58245    1.45446   -1.94201  2  O3            3.54344
   -2.55083    1.50930   -1.94201  2  O3            3.54346
    2.58297   -1.45470   -1.94201  2  O3            3.54391
   -2.55134   -1.50954   -1.94201  2  O3            3.54393
   -0.03168    2.96433   -1.94201  2  O3            3.54396
    3.42250    0.00006   -1.10972  1  Fe2           3.59791
   -1.71130   -2.96394   -1.10972  1  Fe2           3.59791
   -1.71130    2.96406   -1.10972  1  Fe2           3.59801

 END