RESULTS FOR INDEXING t-AlF3 BY TREOR90/ITO/DICVOL91
  TREOR
  VERSION JANUARY 1990 
  t-AlF3                                                                        
       12.333000       
       15.041000       
       17.368000       
       21.325001       
       23.063000       
       24.667999       
       26.280001       
       27.648001       
       29.027000       
       30.392000       
       34.042000       
       35.238998       
       36.373001       
       37.537998       
       38.473000       
       39.506001       
       40.584000       
       41.556000       
       43.511002       
       44.460999       
       46.263000       
       47.186001       
 STOP LIMITS
 FIGURE OF MERIT REQUIRED=   10
 MAX NUMBER OF UNINDEXED LINES IN FIGURE OF MERIT TEST=    1
 THE 7 FIRST LINES ADJUSTED BY THEIR HIGHER ORDERS
 CUBIC,TETRAGONAL,HEXAGONAL AND ORTHOROMBIC SYMMETRY
 MAX CELL EDGE= 20.0 MAX CELL VOLUME=     800.0
 D1=   .000200 SSQTL=   .050000 D2=   .000400 WAVE=  1.540560
 NUMBER OF TEST LINES=   19 IQ REQUIRED=   16
 ** CUBIC TEST ********************* MAX. VOLUME=  800.
 SELECTED BASE LINES (1) (2)
 BASE LINE ONE.(HKL)-MAX=    4    4    4 MAX H+K+L=    6
 ** TETRAGONAL TEST **************** MAX. VOLUME=  800.
 SELECTED BASE LINES (1,2) (1,3) (2,3)
 BASE LINE ONE.(HKL)-MAX=    4    4    4 MAX H+K+L=    4
 BASE LINE TWO.(HKL)-MAX=    4    4    4 MAX H+K+L=    4
 THIS MAY BE THE SOLUTION !!! 
 THE REFINEMENT OF THE CELL WILL NOW BE REPEATED 
 THREE CYCLES MORE. --- GOOD LUCK !


 CYCLE RESULTS


   .005717   .011513   .000000   .000000   .000000   .000000
   .005717   .011513   .000000   .000000   .000000   .000000
   .005717   .011513   .000000   .000000   .000000   .000000
   NUMBER OF SINGLE INDEXED LINES =   12
   TOTAL NUMBER OF LINES =   22
   A = 10.187507   .001166 A   ALFA = 90.000000   .000000 DEG
   B = 10.187507   .001166 A   BETA = 90.000000   .000000 DEG
   C =  7.178931   .001698 A  GAMMA = 90.000000   .000000 DEG
   UNIT CELL VOLUME =    745.07 A**3
    H   K   L SST-OBS  SST-CALC   DELTA   2TH-OBS 2TH-CALC D-OBS   FREE PARAM.
    1   1   0           .011434                    12.277
    0   0   1  .011576  .011513   .000063  12.353  12.319  7.1593            
    1   0   1  .017161  .017230  -.000068  15.055  15.085  5.8800            
    2   0   0           .022868                    17.395
    1   1   1  .022931  .022947  -.000015  17.420  17.426  5.0867            
    2   0   1  .034375  .034380  -.000006  21.369  21.371  4.1546            
    2   1   1  .040079  .040097  -.000018  23.097  23.102  3.8476            
    2   2   0  .045702  .045735  -.000033  24.688  24.697  3.6031            
    3   0   0           .051452                    26.221
    1   0   2  .051757  .051768  -.000011  26.300  26.303  3.3858            
    3   1   0  .057173  .057169   .000004  27.668  27.667  3.2215            
    2   2   1           .057248                    27.686
    1   1   2           .057485                    27.745
    3   0   1  .062889  .062965  -.000076  29.047  29.065  3.0716            
    3   1   1  .068796  .068682   .000114  30.412  30.386  2.9367            
    2   0   2           .068918                    30.440
    3   2   1  .085784  .085833  -.000049  34.062  34.072  2.6299            
    4   0   0           .091471                    35.209
    2   2   2  .091725  .091786  -.000062  35.259  35.271  2.5433            
    4   1   0           .097187                    36.329
    3   0   2  .097517  .097503   .000014  36.393  36.390  2.4667            
    0   0   3  .103632  .103614   .000017  37.558  37.555  2.3928            
    4   1   1  .108658  .108700  -.000042  38.493  38.501  2.3368            
    4   2   0  .114332  .114338  -.000006  39.526  39.527  2.2781            
    3   3   1           .114417                    39.541
    3   2   2  .120387  .120371   .000016  40.604  40.601  2.2200            
    4   2   1  .125962  .125851   .000111  41.576  41.557  2.1703            
    4   0   2  .137499  .137521  -.000022  43.531  43.535  2.0773            
    5   0   0           .142923                    44.426
    4   1   2  .143259  .143238   .000020  44.481  44.478  2.0351            
    5   0   1  .154452  .154435   .000016  46.283  46.280  1.9600            
    5   1   1           .160152                    47.180
    4   2   2  .160318  .160389  -.000071  47.206  47.217  1.9238            
 NUMBER OF OBS. LINES =   22
 NUMBER OF CALC. LINES =   33
 M( 20)=  44  AV.EPS.=  .0000384
 F 20 =  48.( .009984,   42)
 M( 22)=  43  AV.EPS.=  .0000389
 F 22 =  48.( .009699,   48)
  M   CF. J.APPL.CRYST. 1(1968)108 
  F  CF. J.APPL.CRYST. 12(1979)60 
     0  LINES ARE UNINDEXED 
 M-TEST=   44 UNINDEXED IN THE TEST=    0



 ANY COMMON FACTOR IN THE QUADRATIC FORMS ? ?
 CHECK CONVERGENCE IN THE REFINEMENT
 (EV. USE PROGRAM PIRUM OR PURUM)
 END OF INDEXING CALCULATIONS



 SET KS=0 AND THS=0 TO CHECK THE SOLUTION.... 
 AND RUN TREOR ONCE MORE. 

 IF YOU WANT TO LOOK FOR A BETTER SOLUTION YOU 
 MAY TRY TO INCREASE THE PARAMETER MERIT ABOVE    44
....OR PERHAPS THIS WAS THE BEST SOLUTION...
ITO
0PROGRAM TO FIND THE UNIT CELL OF

 t-AlF3                                                                

 VERSION 12 

0THE WAVELENGTH IS    1.5406
0THE INPUT CONSISTED OF THE FOLLOWING  22 LINES 
   12.333       24.668       34.042       38.473       43.511   
   15.041       26.280       35.239       39.506       44.461   
   17.368       27.648       36.373       40.584       46.263   
   21.325       29.027       37.538       41.556       47.186   
   23.063       30.392   
0TOLG, THE TOLERANCE ON TWOTHETA IS  .020
0t-AlF3                                                                


                    THE  9 MOST PROBABLE SOLUTIONS 



                                                       LINES FIGUR LAT
    Q(A)     Q(B)     Q(C)     Q(D)      Q(E)     Q(F) INDXD MERIT TYP
      96.8     96.5    194.5       .0       .0       .0   19.  39.3  P
      96.9     72.6     73.9     48.7      1.3       .0   19.  17.1  A
      48.5     96.5     72.6       .0     24.6       .0   19.  15.0  P
      96.4     72.4    144.8     23.6     72.6    -24.5   18.  16.3  P
      96.6     24.1    170.7       .0      1.6       .0   18.  15.7  P
      96.6     24.1    170.7       .0      1.6       .0   18.  15.4  P
     144.4     96.6    194.6      1.6     96.5     48.4   18.  14.1  P
     126.8     18.1    145.0     11.9    108.9       .0   18.   8.2  P
     126.5     18.1    162.9     12.0     48.5       .0   18.   5.4  P


                     THE DIRECT CONSTANTS OF THESE LATTICES

     A        B        C       ALFA     BETA     GAMMA      VOLUME
   10.1658  10.1792   7.1700  90.0000  90.0000  90.0000      741.96
   10.1599  12.4480  12.3331 109.4358  90.4748  89.8420     1470.85
   14.6752  10.1810  11.9981  90.0000 101.9460  90.0000     1753.79
   10.9071  12.0610   8.8634  99.8004 109.2708  78.8819     1072.82
   10.1745  20.3742   7.6540  90.0000  90.3626  90.0000     1586.61
   10.1743  20.3740   7.6540  90.0000  90.3630  90.0000     1586.59
    8.8910  10.4133   7.4980  86.7546 107.0208 102.2555      648.65
    9.7106  23.6878   9.1414  97.2960 113.8517  87.0564     1907.58
    9.0238  23.6565   7.9996  96.4283  99.7877  88.9094     1672.26


 NOT ALL POSSIBLE COMBINATIONS OF CENTERING AND 
 HIGHER SYMMETRIES ARE THOROUGHLY TESTED, SO THAT NOT ALL
 NEW LATTICES WILL BE PERFECT. USE YOUR OWN JUDGEMENT.

DICVOL91
1
                             --------------------------------------------------------------------
                             |  t-AlF3                                                          |
                             --------------------------------------------------------------------

                                                          INPUT DATA
                                                          **********
                                  EXPERIMENTAL                                   EXPERIMENTAL
                                    2-THETA                                          ERROR

                                     12.353                                          .030
                                     15.061                                          .030
                                     17.388                                          .030
                                     21.345                                          .030
                                     23.083                                          .030
                                     24.688                                          .030
                                     26.300                                          .030
                                     27.668                                          .030
                                     29.047                                          .030
                                     30.412                                          .030
                                     34.062                                          .030
                                     35.259                                          .030
                                     36.393                                          .030
                                     37.558                                          .030
                                     38.493                                          .030
                                     39.526                                          .030
                                     40.604                                          .030
                                     41.576                                          .030
                                     43.531                                          .030
                                     44.481                                          .030
                                     46.283                                          .030
                                     47.206                                          .030


                                           ******************************************

                    -------------  PARAMETER LIMITS  --------------     --------  VOLUME LIMITS  ---------
                    |                                             |     |                                |
                    |              A MAXIMUM = 20.00              |     |                                |
                    |                                             |     |    VOLUME MINIMUM =     .00    |
                    |              B MAXIMUM = 20.00              |     |                                |
                    |                                             |     |    VOLUME MAXIMUM = 1500.00    |
                    |              C MAXIMUM = 20.00              |     |                                |
                    |                                             |     |                                |
                    -----------------------------------------------     ----------------------------------


                                                     WAVELENGTH = 1.540560

     LOWER FIGURE OF MERIT REQUIRED FOR PRINTED SOLUTION(S) :  M( 22) =   5.0




                                  ************************************************************
                                  **                                                        **
                                  **  ATTENTION  : VOS DONNEES SONT-ELLES IRREPROCHABLES ?  **
                                  **  WARNING  :   ARE YOUR DATA IRREPROACHABLE ?           **
                                  **                                                        **
                                  ************************************************************





                                                  SEARCH OF CUBIC SOLUTION(S)
                                                  ***************************




          VOLUME-DOMAIN BEING SCANNED       LOWER BOUND =      .00A**3     HIGHER BOUND =  1500.00A**3
          ===========================


        CUBIC SYSTEM
        ------------

          ITERATION NUMBER AT EACH DICHOTOMY LEVEL :              0       0       0       0       0       0       0

                                                          NO SOLUTION


                                              END OF SEARCH FOR CUBIC SOLUTION(S)
                                              ***********************************-------------------


                    O R T H O R H O M B I C    S Y S T E M 

      DIRECT PARAMETERS :               A= 10.19214     B=  7.17906     C=  5.09608         VOLUME=  372.880
      STANDARD DEVIATIONS :                  .00487          .00237          .00230

      H   K   L          DOBS      DCAL    DOBS-DCAL      QOBS      QCAL      2TH.OBS   2TH.CAL   DIF.2TH.

      0   1   0        7.15930   7.17906   -.01977       .01951    .01940      12.353   12.319     .034
      1   1   0        5.87758   5.86924    .00834       .02895    .02903      15.061   15.083    -.022
      0   0   1        5.09588   5.09608   -.00020       .03851    .03851      17.388   17.387     .001
      2   0   0                  5.09607   -.00018                 .03851               17.387     .001
      0   1   1        4.15929   4.15555    .00375       .05780    .05791      21.345   21.364    -.019
      2   1   0                  4.15554    .00375                 .05791               21.365    -.020
      1   1   1        3.84991   3.84800    .00191       .06747    .06754      23.083   23.095    -.012
      2   0   1        3.60313   3.60347   -.00034       .07703    .07701      24.688   24.686     .002
      1   2   0        3.38583   3.38569    .00013       .08723    .08724      26.300   26.301    -.001
      2   1   1        3.22145   3.22054    .00091       .09636    .09641      27.668   27.676    -.008
      3   1   0        3.07157   3.07087    .00070       .10599    .10604      29.047   29.054    -.007
      0   2   1        2.93675   2.93462    .00213       .11595    .11612      30.412   30.435    -.023
      3   1   1        2.62994   2.63024   -.00030       .14458    .14455      34.062   34.058     .004
      2   2   1        2.54335   2.54310    .00025       .15459    .15462      35.259   35.263    -.004
      3   2   0        2.46666   2.46744   -.00079       .16435    .16425      36.393   36.381     .012
      0   3   0        2.39278   2.39302   -.00024       .17466    .17463      37.558   37.554     .004
      1   1   2        2.33678   2.33729   -.00050       .18313    .18305      38.493   38.484     .009
      2   0   2        2.27806   2.27904   -.00098       .19270    .19253      39.526   39.508     .018
      4   0   1                  2.27903   -.00097                 .19253               39.508     .018
      3   2   1        2.22003   2.22082   -.00079       .20290    .20276      40.604   40.589     .015
      2   1   2        2.17035   2.17221   -.00186       .21230    .21193      41.576   41.539     .037
      4   1   1                  2.17220   -.00186                 .21193               41.539     .037
      0   2   2        2.07730   2.07777   -.00048       .23174    .23163      43.531   43.521     .010
      4   2   0                  2.07777   -.00047                 .23164               43.521     .010
      1   2   2        2.03511   2.03590   -.00079       .24145    .24126      44.481   44.463     .018
      3   1   2        1.95998   1.96092   -.00093       .26031    .26007      46.283   46.260     .023
      5   1   0                  1.96091   -.00093                 .26007               46.260     .023
      2   2   2        1.92379   1.92400   -.00021       .27020    .27014      47.206   47.201     .005
      4   2   1                  1.92400   -.00021                 .27014               47.201     .005


          * NUMBER OF LINES
               .- INPUT DATA =  22
               .- CALCULATED =  49


          * MEAN ABSOLUTE DISCREPANCIES
                                              <Q> = .1003E-03
                                 <DELTA(2-THETA)> = .1306E-01
               MAX. ERROR ACCEPTED (DEG. 2-THETA) = .4500E-01


          * FIGURES OF MERIT
                 1.- M( 22) =   27.5                         (REF. 4)
                 2.- F( 22) =   34.4( .0131,  49)            (REF. 5)

                                                   ---------


          ITERATION NUMBER AT EACH DICHOTOMY LEVEL :              6       1       2       1       1       1       1


                         END OF SEARCH FOR TETRAGONAL AND/OR HEXAGONAL AND/OR ORTHORHOMBIC SOLUTION(S)
                         *****************************************************************************



              DICVOL91 :  USEFUL REFERENCES
              --------
                * LOUER, D. & LOUER, M. (1972). J. APPL. CRYST. 5, 271-275.
                * BOULTIF, A. & LOUER, D. (1991). J. APPL. CRYST. 24, 987-993.