Data as prepared for FULLPROF for cell confirmation

 PDCR60.RAW SAUPOUDRE/presse FENTES: 1;1;ECH;1;0.05;0.05   P21/m      
   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  7.5000  0.7995  0.0000   80.00    0.0000
 40 0.01 0.30 0.30 0.30 0.30      10.00      0.02    120.00   0.000   0.000
   10.00      1040.21
   10.54       981.28
   12.54       783.87
   13.28       730.83
   14.74       654.22
   16.20       612.97
   18.02       536.37
   20.74       489.22
   27.30       400.83
   40.42       386.10
   74.66       371.36
   86.86       318.33
  103.80       315.38
  110.16       330.11
  119.08       327.17
    1.00   10.00
  100.00  170.00
      10    !Number of refined parameters
  0.0138   11.00  0.0000    0.00  0.0000    0.00 0.000000    0.00   0
   PDCR                                                               
   0   0   0 1.0 0.0 0.0   2   0   0   0   0        0.00   0   5   0
P 21/M                   <-- Space group symbol
 0.10000E-02  0.4297  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
 0.06000-0.03048 0.03078  0.0000  0.0000  0.0000  0.0000   0  U V W X Y Siz12
    0.00   41.00   31.00    0.00    0.00    0.00    0.00
   7.769073  11.574376  11.850466  90.000000 105.469017  90.000000 Cell params
   51.00000   61.00000   71.00000    0.00000   81.00000    0.00000
 1.00000 0.00000 0.08020 0.05841 0.00000 0.00000    O1 O2 A-symtry Params
    0.00    0.00   91.00  101.00    0.00    0.00

Results


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


    Date: 02/17/97  Time: 14:04:22.17   

 => PCR file code: pdcr0
 => DAT file code: pdcr0
 => Title: PDCR60.RAW SAUPOUDRE/presse FENTES: 1;1;ECH;1;0.05;0.05   P21/m      

 ==> 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*    7.50
 => Cos(Monochromator angle)=   0.7995
 => Absorption correction (muR-eff):   0.0000
 ==> Angular range, step and number of points:
     2Thmin:  10.0000  2Thmax: 120.0000  Step:   0.0200  No. of points:   5501
 => Pattern Matching (fixed scale) for phase: 1
 => Scor: 2.8090

 ==> RESULTS OF REFINEMENT:


 => No. of fitted parameters:   10


------------------------------------------------------------------------------
 => Phase No.  1    PDCR                                 P 21/M              
------------------------------------------------------------------------------

 =>  No. of reflections:   3215


 ==> PROFILE PARAMETERS:

 => Cell parameters      :
                              7.76907   0.00018
                             11.57438   0.00031
                             11.85047   0.00031
                             90.00000   0.00000
                            105.46902   0.00135
                             90.00000   0.00000
 
 => Overall scale factor :    0.001000000   0.000000000
 => ETA(p-V) or M(P-VII) :    0.42971   0.00383
 => Overall Tem. factor  :    0.00000   0.00000
 => Halfwidth parameters :    0.06000   0.00000
                             -0.03048   0.00141
                              0.03078   0.00038
 => Preferred orientation:    1.00000   0.00000
                              0.00000   0.00000
 => Asymmetry parameters :    0.08020   0.00305
                              0.05841   0.00058
                              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:   0.0138  0.0012
 => 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:  4490
 => Rp: 4.24     Rwp: 5.99     Rexp:    2.81 Chi2:  4.54      L.S. refinement
 => Conventional Rietveld R-factors ==>
 => Rp: 6.26     Rwp: 8.13     Rexp:    3.81 Chi2:  4.54    
 => Deviance: 0.208E+05     Dev*  :  4.622    
 => DW-Stat.:    0.5517     DW-exp:     1.9119
 => N-sigma of the GoF:      167.867
 => Phase:  1
 => Bragg R-factor:  2.12       Vol:    1027.017   Fract(%):     0.00
 => Rf-factor= 1.05             ATZ:       0.000   Brindley:   1.0000