********************************************************
        ** PROGRAM FULLPROF.98 (Version 0.2  - Mar98-LLB JRC) **
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           Rietveld, Profile Matching & Integrated Intensity
                Refinement of X-ray and/or Neutron Data


    Date: 11/10/1999  Time: 10:49:12.660                              

 => PCR file code: pbcr
 => DAT file code: pbcr
 => Title:   PbCr  ??                                                           

 ==> 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
 => Cos(Monochromator angle)=   0.7995
 => Absorption correction (muR-eff):   0.0000
 => Base of peaks: 2.0*HW*   15.00
 ==> Angular range, step and number of points:
     2Thmin:   5.0000  2Thmax: 150.0000  Step:   0.0100  No. of points:  14501
 => Pattern Matching (fixed scale) for phase: 1
 => Crystal Structure Refinement for phase: 2
 => Scor: 1.9778

 ==> RESULTS OF REFINEMENT:


 => No. of fitted parameters:   14


------------------------------------------------------------------------------
 => Phase No.  1    PbCr ??                              P 21/C              
------------------------------------------------------------------------------

 =>  No. of reflections:   2403


 ==> PROFILE PARAMETERS:

 => Cell parameters      :
                              5.46255   0.00002
                             11.20846   0.00004
                              9.57362   0.00003
                             90.00000   0.00000
                             91.19608   0.00020
                             90.00000   0.00000
 
 => overall scale factor :    0.010000000   0.000000000
 => Eta(p-v) or m(p-vii) :    0.78677   0.00246
 => Overall tem. factor  :    0.00000   0.00000
 => Halfwidth parameters :    0.01162   0.00021
                              0.00033   0.00018
                              0.00181   0.00003
 => Preferred orientation:    1.00000   0.00000
                              0.00000   0.00000
 => Asymmetry parameters :    0.02508   0.00249
                              0.00077   0.00032
                              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

------------------------------------------------------------------------------
 => Phase No.  2    CrF3                                 R -3 C              
------------------------------------------------------------------------------

 =>  No. of reflections:    140


 ==> ATOM PARAMETERS:

  Name    x     sx       y     sy       z      sz      B   sB  occ.  socc.

 CR    0.00000(   0)  0.00000(   0)  0.00000(   0)  0.500(  0)  0.060(  0)
 F     0.60000(   0)  0.00000(   0)  0.25000(   0)  0.800(  0)  0.180(  0)

 ==> PROFILE PARAMETERS:

 => Cell parameters      :
                              4.97670   0.00002
                              4.97670   0.00002
                             13.14475   0.00007
                             90.00000   0.00000
                             90.00000   0.00000
                            120.00000   0.00000
 
 => overall scale factor :    0.015036286   0.000025106
 => Eta(p-v) or m(p-vii) :    0.78677   0.00246
 => Overall tem. factor  :    0.00000   0.00000
 => Halfwidth parameters :    0.01162   0.00021
                              0.00033   0.00018
                              0.00181   0.00003
 => Preferred orientation:    1.00000   0.00000
                              0.00000   0.00000
 => Asymmetry parameters :    0.02508   0.00249
                              0.00077   0.00032
                              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:   0.0339  0.0002
 => Cos( theta)-shift parameter :   0.0000  0.0000
 => Sin(2theta)-shift parameter :   0.0000  0.0000

 ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS:

 => Cycle: 40 => MaxCycle: 40
 => N-P+C: 13985
 => Rp: 3.99     Rwp: 5.17     Rexp:    3.05 Chi2:  2.88      L.S. refinement
 => Conventional Rietveld R-factors ==>
 => Rp: 5.38     Rwp: 6.58     Rexp:    3.88 Chi2:  2.88    
 => Deviance: 0.407E+05     Dev*  :  2.912    
 => DW-Stat.:    0.8846     DW-exp:     1.9496
 => N-sigma of the GoF:  156.933

 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS:

 => N-P+C: 13348
 => Rp: 3.98     Rwp: 5.16     Rexp:    3.00 Chi2:  2.95      L.S. refinement
 => Conventional Rietveld R-factors ==>
 => Rp: 5.28     Rwp: 6.51     Rexp:    3.79 Chi2:  2.95    
 => Deviance: 0.399E+05     Dev*  :  2.988    
 => DW-Stat.:    0.9028     DW-exp:     1.9485
 => N-sigma of the GoF:      159.575
 => Phase:  1
 => Bragg R-factor:  1.83       Vol:  586.035( 0.003)  Fract(%):    0.00( 0.00)
 => Rf-factor= 1.02             ATZ:    0.000          Brindley:  1.0000
 => Phase:  2
 => Bragg R-factor:  2.05       Vol:  281.946( 0.002)  Fract(%):    0.00( 0.00)
 => Rf-factor= 1.19             ATZ:    0.000          Brindley:  1.0000

 => Run finished at:     Date: 11/10/1999  Time: 11:10:38.580