Data as prepared for FULLPROF for cell confirmation, first step

   Na/COO                                                             
   0   5   1  15   2   0   1   1   0   0   1   0   0   0   0   0   0
   0   0   1   0   1   0   0   0   1   1   0   1   0   0   2   0   0
 1.540560 1.544390  0.5000 90.0000  9.0000  0.7995  0.0000   80.00    0.0000
 20 0.01 0.40 0.40 0.40 0.20      10.00      0.02    130.00   0.000   0.000
   10.40      2746.58
   11.40      2372.05
   12.98      1955.90
   14.56      1706.21
   15.56      1622.98
   18.14      1464.84
   20.14      1364.97
   21.12      1332.06
   28.08      1404.55
   35.04      1794.20
   40.60      1893.88
   48.14      1830.45
   59.48      1540.48
   67.82      1231.80
  116.68      1065.34
    1.00   10.00
  130.00  170.00
       1    !Number of refined parameters
 -0.0760   11.00  0.0000    0.00  0.0000    0.00 0.000000    0.00   0
   Na/COO                                                             
   0   0   0 1.0 0.0 0.0   2   0   0   0   0        0.00   0   5   0
P 2/M                    <-- Space group symbol
 0.10000E-01  0.4000  0.0000  0.0000  0.0000  0.0000   0   Scale ETA Bov Strain
     0.00000   21.00    0.00    0.00    0.00    0.00
 0.03500 0.02000 0.02500  0.0000  0.0000  0.0000  0.0000   0  U V W X Y Siz12
   51.00   41.00   31.00    0.00    0.00    0.00    0.00
  10.422929   5.255810   3.482510  90.000000  93.089127  90.000000 Cell params
   81.00000   91.00000  101.00000    0.00000  111.00000    0.00000
 1.00000 0.00000 0.04000 0.05000 0.00000 0.00000    O1 O2 A-symtry Params
    0.00    0.00   61.00   71.00    0.00    0.00

Results after 20 cycles refining only the zeropoint

 

        *******************************************************
        *** PROGRAM FULLPROF (Version 3.1d - Jul96-LLB JRC) ***
        *******************************************************
           Rietveld, Profile Matching & Integrated Intensity
                Refinement of X-ray and/or Neutron Data


    Date: 02/10/97  Time: 11:24:55.03   

 => PCR file code: naoxa0
 => DAT file code: naoxa0
 => Title:   Na/COO                                                             

 ==> CONDITIONS OF THIS RUN:

 => Global Refinement of X-ray powder diffraction data                          
    Bragg-Brentano or Debye-Scherrer geometry
 => The    5th default profile function was selected
 => Data supplied in free format 
 => Wavelengths:  1.54056 1.54439
 => Base of peaks: 2.0*HW*    9.00
 => Cos(Monochromator angle)=   0.7995
 => Absorption correction (muR-eff):   0.0000
 ==> Angular range, step and number of points:
     2Thmin:  10.0000  2Thmax: 130.0000  Step:   0.0200  No. of points:   6001
 => Pattern Matching (fixed scale) for phase: 1
 => Scor: 3.6504

 ==> RESULTS OF REFINEMENT:


 => No. of fitted parameters:    1


------------------------------------------------------------------------------
 => Phase No.  1    Na/COO                               P 2/M               
------------------------------------------------------------------------------

 =>  No. of reflections:    729


 ==> PROFILE PARAMETERS:

 => Cell parameters      :
                             10.42293   0.00000
                              5.25581   0.00000
                              3.48251   0.00000
                             90.00000   0.00000
                             93.08913   0.00000
                             90.00000   0.00000
 
 => Overall scale factor :    0.010000000   0.000000000
 => ETA(p-V) or M(P-VII) :    0.40000   0.00000
 => Overall Tem. factor  :    0.00000   0.00000
 => Halfwidth parameters :    0.03500   0.00000
                              0.02000   0.00000
                              0.02500   0.00000
 => Preferred orientation:    1.00000   0.00000
                              0.00000   0.00000
 => Asymmetry parameters :    0.04000   0.00000
                              0.05000   0.00000
                              0.00000   0.00000
                              0.00000   0.00000
 => X and Y parameters   :    0.00000   0.00000
                              0.00000   0.00000
 => Strain parameters    :    0.00000   0.00000
                              0.00000   0.00000
                              0.00000   0.00000
 => Size   parameters    :    0.00000   0.00000
                              0.00000   0.00000

 ==> GLOBAL PARAMETERS:

 => Zero-point:  -0.0924  0.0002
 => Cos( theta)-shift parameter :   0.0000  0.0000
 => Sin(2theta)-shift parameter :   0.0000  0.0000

 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS:

 => N-P+C:  5639
 => Rp: 5.29     Rwp: 7.12     Rexp:    1.50 Chi2:  22.4      L.S. refinement
 => Conventional Rietveld R-factors ==>
 => Rp: 7.60     Rwp: 9.37     Rexp:    1.98 Chi2:  22.4    
 => Deviance: 0.125E+06     Dev*  :  22.11    
 => DW-Stat.:    0.1677     DW-exp:     1.9177
 => N-sigma of the GoF:     1136.260
 => Phase:  1
 => Bragg R-factor:  2.24       Vol:     190.498   Fract(%):     0.00
 => Rf-factor= 1.20             ATZ:       0.000   Brindley:   1.0000