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


    Date: 02/18/97  Time: 14:49:01.55   

 => PCR file code: pdcr1
 => DAT file code: pdcr1
 => Title: PDCR60.RAW SAUPOUDRE/presse FENTES: 1;1;ECH;1;0.05;0.05   P21/C      

 ==> 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
 => Crystal Structure Refinement for phase: 1
 => Scor: 5.4931

 ==> RESULTS OF REFINEMENT:


 => No. of fitted parameters:   35


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

 =>  No. of reflections:   3043


 ==> ATOM PARAMETERS:

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

 PD1   0.00000(   0)  0.00000(   0)  0.00000(   0)  3.436(150)  0.050(  0)
 PD2   0.00000(   0)  0.00000(   0)  0.50000(   0)  3.436(150)  0.050(  0)
 CR1   0.37763( 122)  0.25543( 156)  0.81984(  91)  8.302(271)  0.100(  0)
 CR2   0.70975( 141)  0.25813( 161)  0.72624(  96)  8.302(271)  0.100(  0)
 N1    0.28824( 270)  0.01407( 231)  0.04792( 180) -4.758(182)  0.100(  0)
 O1    0.67400( 286)  0.16363( 166)  0.62326( 178) -4.758(182)  0.100(  0)
 O2    0.34038( 251)  0.09982( 187)  0.80943( 165) -4.758(182)  0.100(  0)

 ==> PROFILE PARAMETERS:

 => Cell parameters      :
                              7.76953   0.00082
                             11.57663   0.00124
                             11.85398   0.00130
                             90.00000   0.00000
                            105.47634   0.00456
                             90.00000   0.00000
 
 => Overall scale factor :    0.073615886   0.000740645
 => ETA(p-V) or M(P-VII) :    0.52016   0.01654
 => Overall Tem. factor  :    0.00000   0.00000
 => Halfwidth parameters :    0.15895   0.00000
                             -0.06189   0.00726
                              0.03275   0.00181
 => Preferred orientation:    1.00000   0.00000
                              0.00000   0.00000
 => Asymmetry parameters :    0.08218   0.01321
                              0.04654   0.00190
                              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:   0.0243  0.0053
 => Background Polynomial Parameters ==>
                              293.623     7.77948    
                             -529.460     41.0531    
                              1432.24     149.800    
                              2385.92     344.459    
                             -7583.44     1164.08    
                             -9835.79     881.902    
 
 => 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:  5465
 => Rp: 15.8     Rwp: 22.4     Rexp:    2.99 Chi2:  56.1      L.S. refinement
 => Conventional Rietveld R-factors ==>
 => Rp: 24.6     Rwp: 31.7     Rexp:    4.24 Chi2:  56.1    
 => Deviance: 0.370E+06     Dev*  :  67.66    
 => DW-Stat.:    0.0577     DW-exp:     1.9291
 => N-sigma of the GoF:     2879.695
 => Phase:  1
 => Bragg R-factor:  20.3       Vol:    1027.546   Fract(%):     0.00
 => Rf-factor= 11.2             ATZ:       0.000   Brindley:   1.0000