langfbr    Le Bail Method + Size/Strain                                        

  40 CYCLE(S) OF REFINEMENT OF   5 PARAMETER(S)   FOR 1 PATTERNS
  STOP WHEN SHIFTS LESS THAN  0.03 * E.S.D.

 RELAXATION FACTORS FOR:
      ATOMIC PARAMETERS          0.50
      TEMPERATURE FACTORS        0.50
      SCALE,OCCUPATION,MAGNETIC  0.50
      ZEROPOINT,HALFWIDTHS,CELL  0.10



 OPTIONS CALLED:
 LINEPRINTER O/P  OF OBS. & CALC. INTENS.
 FILE FOR FOUR. PROG. CREATED FOR PATTERN  1
 (LINE 5 CONTAINS:  0  0  1  0  0  0  1  0  0  0  0)



0X-RAY WAVELENGTHS: ALPHA 1  1.54056; ALPHA 2  1.54056

 ******************************
 *PATTERN 1  Phase 1          *
 ******************************
  X-RAY
  NO PREF. ORIENTATION COR.
  SPACE GROUP FOR PHASE   1 : F M 3 M                             
  IM. X-RAY SCATTER. FACT.
0

                                                    INITIAL PARAMETERS
0ATOM  NTYP  MTYP  MROT      X         Y         Z         B         N        KX        KY        KZ


0OVERALL SCALE FACTORS  20.00000   0.00000
 OVERALL TEMP. FACTOR    0.00000
 ZEROPOINT( 1)               12.203
  HALFWIDTH PARAM. :UA,VA,TA,UB,VB,TB,N1/N2,A3
              0.0012   -0.0005    0.0004    0.0357   -0.2695    1.7018
  HALFWIDTH PARAM. :UA,VA,TA,UB,VB,TB,N1/N2,A3
              0.0068   -0.0103
  HALFWIDTH PARAM. :UA,VA,TA,UB,VB,TB,N1/N2,A3
              1.0000    4.4190
  SIZE (6) AND STRAIN (6+1) PARAM. 0.37130E-04 0.37130E-04 0.37130E-04 0.00000E+00 0.00000E+00 0.00000E+00
                                   0.16250E+10 0.16250E+10 0.16250E+10 0.00000E+00 0.00000E+00 0.00000E+00          3.08300
 CELL CONSTANTS        0.0341413 0.0341413 0.0341413 0.0000000 0.0000000 0.0000000
  THE STRUCT. IS CENTRO.,
+                                      AND THE EQUIV. POS. ARE:
                                          ROTATION MATRIX                         TRANSLATION VECTOR
0POSITION  1             1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0   0.00000   0.00000   0.00000
0POSITION  2             1.0   0.0   0.0   0.0  -1.0   0.0   0.0   0.0  -1.0   0.00000   0.00000   0.00000
0POSITION  3            -1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0  -1.0   0.00000   0.00000   0.00000
0POSITION  4            -1.0   0.0   0.0   0.0  -1.0   0.0   0.0   0.0   1.0   0.00000   0.00000   0.00000
0POSITION  5             0.0   1.0   0.0   0.0   0.0   1.0   1.0   0.0   0.0   0.00000   0.00000   0.00000
0POSITION  6             0.0  -1.0   0.0   0.0   0.0  -1.0   1.0   0.0   0.0   0.00000   0.00000   0.00000
0POSITION  7             0.0   1.0   0.0   0.0   0.0  -1.0  -1.0   0.0   0.0   0.00000   0.00000   0.00000
0POSITION  8             0.0  -1.0   0.0   0.0   0.0   1.0  -1.0   0.0   0.0   0.00000   0.00000   0.00000
0POSITION  9             0.0   0.0   1.0   1.0   0.0   0.0   0.0   1.0   0.0   0.00000   0.00000   0.00000
0POSITION 10             0.0   0.0  -1.0   1.0   0.0   0.0   0.0  -1.0   0.0   0.00000   0.00000   0.00000
0POSITION 11             0.0   0.0  -1.0  -1.0   0.0   0.0   0.0   1.0   0.0   0.00000   0.00000   0.00000
0POSITION 12             0.0   0.0   1.0  -1.0   0.0   0.0   0.0  -1.0   0.0   0.00000   0.00000   0.00000
0POSITION 13             0.0   1.0   0.0   1.0   0.0   0.0   0.0   0.0   1.0   0.00000   0.00000   0.00000
0POSITION 14             0.0  -1.0   0.0   1.0   0.0   0.0   0.0   0.0  -1.0   0.00000   0.00000   0.00000
0POSITION 15             0.0   1.0   0.0  -1.0   0.0   0.0   0.0   0.0  -1.0   0.00000   0.00000   0.00000
0POSITION 16             0.0  -1.0   0.0  -1.0   0.0   0.0   0.0   0.0   1.0   0.00000   0.00000   0.00000
0POSITION 17             0.0   0.0   1.0   0.0   1.0   0.0   1.0   0.0   0.0   0.00000   0.00000   0.00000
0POSITION 18             0.0   0.0  -1.0   0.0  -1.0   0.0   1.0   0.0   0.0   0.00000   0.00000   0.00000
0POSITION 19             0.0   0.0  -1.0   0.0   1.0   0.0  -1.0   0.0   0.0   0.00000   0.00000   0.00000
0POSITION 20             0.0   0.0   1.0   0.0  -1.0   0.0  -1.0   0.0   0.0   0.00000   0.00000   0.00000
0POSITION 21             1.0   0.0   0.0   0.0   0.0   1.0   0.0   1.0   0.0   0.00000   0.00000   0.00000
0POSITION 22             1.0   0.0   0.0   0.0   0.0  -1.0   0.0  -1.0   0.0   0.00000   0.00000   0.00000
0POSITION 23            -1.0   0.0   0.0   0.0   0.0  -1.0   0.0   1.0   0.0   0.00000   0.00000   0.00000
0POSITION 24            -1.0   0.0   0.0   0.0   0.0   1.0   0.0  -1.0   0.0   0.00000   0.00000   0.00000
  PREF. ORIENTATION PARAM.    1.000
  ASYM. PARAM.             1.000000
 DENOMINATORS OF MILLER INDICES      1     1     1
                                                   CODING OF VARIABLES
 ATOM                        X         Y         Z         B         N         KX        KY        KZ

0OVERALL SCALE FACTORS      0.00      0.00
 OVERALL TEMP. FACTORS      0.00
 ZEROPOINT                 11.00
  SIZE AND STRAIN PARAM.  31.00  31.00  31.00   0.00   0.00   0.00  41.00  41.00  41.00   0.00   0.00   0.00  51.00
 CELL CONSTANTS            21.00     21.00     21.00      0.00      0.00      0.00
  PREF. ORIENTATION PARAM.     0.00
  ASYM. PARAM.       0.00
 NO STRICT CONSTRAINT FUNCTIONS.
1                                        SHIFTS AND NEW PARAMETERS AFTER CYCLE40
0ATOM      X        SHIFT    ESD       Y        SHIFT    ESD       Z        SHIFT    ESD       B ISO    SHIFT    ESD


         ZEROPOINT   SHIFT    ESD

           12.204    0.000    0.132




                                        ******************
                                        *   PATTERN  1   *
                                        *Phase 1         *
                                        ******************

0     PREFERRED
      ORIENTATION   SHIFT    ESD    ASYMMETRY   SHIFT    ESD       SCALE1   SHIFT    ESD       SCALE2   SHIFT    ESD

          1.00000                     1.00000                    20.00000                     0.00000
0OVERALL B-FACTOR   SHIFT    ESD

          0.00000


          SIZE PARAMETERS
         0.37191E-04 0.76736E-09 0.25658E-06  0.37191E-04 0.76736E-09 0.25658E-06  0.37191E-04 0.76736E-09 0.25658E-06
         0.00000E+00                          0.00000E+00                          0.00000E+00


          STRAIN PARAMETERS
         0.16086E+10-0.23762E+07 0.89318E+09  0.16086E+10-0.23762E+07 0.89318E+09  0.16086E+10-0.23762E+07 0.89318E+09
         0.00000E+00                          0.00000E+00                          0.00000E+00
         0.30639E+01-0.29456E-03 0.70711E-01
0                                                     CELL PARAMETERS
           A           SHIFT       ESD          B           SHIFT       ESD          C           SHIFT       ESD

         0.34141E-01-0.12884E-08 0.16965E-05  0.34141E-01-0.12884E-08 0.16965E-05  0.34141E-01-0.12884E-08 0.16965E-05
0          D           SHIFT       ESD          E           SHIFT       ESD          F           SHIFT       ESD

         0.00000E+00                          0.00000E+00                          0.00000E+00
0



          CELL PARAMETERS WITH ESTIMATED STANDARD DEVIATIONS FOR PATTERN 1  Phase 1         
0     A                   B                   C                  ALPHA             BETA               GAMMA
     5.4120(  0.0001)    5.4120(  0.0001)    5.4120(  0.0001)    90.000( 0.000)    90.000( 0.000)    90.000( 0.000)
0     A*                  B*                  C*                 ALPHA*            BETA*              GAMMA*
   0.184774(0.000005)  0.184774(0.000005)  0.184774(0.000005)    90.000( 0.000)    90.000( 0.000)    90.000( 0.000)
0                           REAL                CELL VOLUMES        RECIPROCAL
                          158.518( 0.012)                           0.0063084( 0.0000005)
0                                               R FACTORS BEFORE CYCLE  40
                      RI AND RF FOR  PHASE     1
0(STRUCTURE FACTOR)**2 R (100*SUM[ABS(I<OBS>-I<CALC>*SCALE)]/SUM[ABS(I<OBS>)])            0.00
0(STRUCTURE FACTOR)    R (100*SUM[ABS(F<OBS>-F<CALC>*SCALE)]/SUM[ABS(F<OBS>)])            0.00
 PROFILE INTENSITY R (100*SUM[ABS(Y<OBS>-Y<CALC>*SCALE)]/SUM[ABS(Y<OBS>)])               14.91
 WEIGHTED PROFILE R (100*SQRT(SUM[W*(Y<OBS>-Y<CALC>*SCALE)**2]/SUM[W*(Y<OBS>)**2]))      11.10
 EXPECTED R (100*SQRT(NUMBER OF DEGREES OF FREEDOM)/SUM[W*(Y<OBS>)**2])                   5.78
 NUCLEAR R (100*SUM[ABS(INUC<OBS>-INUC<CALC>*SCALE)]/SUM[INUC<OBS>])                      0.00
0NUMBER OF DEGREES OF FREEDOM 6496
0                                          SUMMATIONS ACCUMULATED BEFORE CYCLE  40
0SUM[ABS(Y<OBS>-Y<CALC>*SCALE)]          0.5785E+06; SUM[ABS(Y<OBS>)]      0.3879E+07
 SUM[Y<CALC>*SCALE]                      0.3744E+07; SUM[W*(Y<OBS>)**2]    0.1943E+07
 SUM[ABS(INUC<OBS>-INUC<CALC>*SCALE)]    0.2038E+01; SUM[INUC<OBS>]        0.6639E+07
 SUM[W*(Y<OBS>-Y<CALC>*SCALE)**2]/(NUMBER OF DEGREES OF FREEDOM)           0.3683E+01
                                                                                 1. 1. 1. 0.1338889E+03 0.2333905E-06
                                                                                 2. 0. 0. 0.1338889E+03 0.2333905E-06
                                                                                 2. 2. 0. 0.1338889E+03 0.2333905E-06
1
      H  K  L    POSN   ICALC    IOBS   DELTA     ESD          SIZE(A)  STRAIN:<Z>*A3**2
      1  1  1    28671182549.1182549.      0.   2550.
      2  0  0    3320 351740. 351740.      0.   1487.
                                                                                 3. 1. 1. 0.1338889E+03 0.2333905E-06
                                                                                 2. 2. 2. 0.1338889E+03 0.2333905E-06
      2  2  0    4760 896264. 896264.      1.   2530.
                                                                                 4. 0. 0. 0.1338889E+03 0.2333905E-06
      3  1  1    5646 655372. 655372.      0.   2049.
                                                                                 3. 3. 1. 0.1338889E+03 0.2333905E-06
                                                                                 4. 2. 0. 0.1338889E+03 0.2333905E-06
      2  2  2    5920 139319. 139319.      0.   1168.
                                                                                 4. 2. 2. 0.1338889E+03 0.2333905E-06
      4  0  0    6953 161839. 161839.      0.   1639.
                                                                                 5. 1. 1. 0.1338889E+03 0.2333905E-06
                                                                                 3. 3. 3. 0.1338889E+03 0.2333905E-06
      3  3  1    7681 370683. 370683.      0.   1704.
      4  2  0    7919 280687. 280688.      0.   1503.
                                                                                 4. 4. 0. 0.1338889E+03 0.2333905E-06
      4  2  2    8854 388384. 388384.      0.   2048.
                                                                                 5. 3. 1. 0.1338889E+03 0.2333905E-06
      5  1  1    9551 188704. 188704.      0.   1357.
      3  3  3    9551 128161. 128161.      0.    922.
                                                                                 6. 0. 0. 0.1338889E+03 0.2333905E-06
                                                                                 4. 4. 2. 0.1338889E+03 0.2333905E-06
      4  4  0   10737 153874. 153874.      0.   1827.
                                                                                 6. 2. 0. 0.1338889E+03 0.2333905E-06
      5  3  1   11483 496134. 496134.      0.   2047.
      6  0  0   11741 165172. 165172.      0.   1020.
      4  4  2   11741  85540.  85540.      0.    529.
                                                                                 5. 3. 3. 0.1338889E+03 0.2333905E-06
                                                                                 6. 2. 2. 0.1338889E+03 0.2333905E-06
      6  2  0   12848 366376. 366376.      0.   2360.
      5  3  3   13803 340236. 340236.      0.   1977.
      6  2  2   14162 287647. 287647.      0.   2380.