Data for "automatic" indexation by TREOR90

Na/COO
 16.940
 18.827
 23.965
 25.523
 30.021
 30.751
 31.543
 32.311
 34.020
 34.650
 36.014
 38.499
 39.476
 41.363
 42.117
 43.083
 43.640
 44.238
 44.490
 45.693

 CHOICE=3,WAVE=1.54056,
 NIX=0,IDIV=0,MONOSET=7,MONO=130,
 CEM=20.0,VOL=200,D2=0.0004,D1=0.0002,
 END*
 0.076

Results :


  VERSION JANUARY 1990 
 Na/COO                                                                         
       16.940001       
       18.827000       
       23.965000       
       25.523001       
       30.021000       
       30.750999       
       31.542999       
       32.311001       
       34.020000       
       34.650002       
       36.014000       
       38.499001       
       39.476002       
       41.362999       
       42.117001       
       43.083000       
       43.639999       
       44.237999       
       44.490002       
       45.693001       
 STOP LIMITS
 FIGURE OF MERIT REQUIRED=   10
 MAX NUMBER OF UNINDEXED LINES IN FIGURE OF MERIT TEST=    0
 CUBIC,TETRAGONAL,HEXAGONAL AND ORTHOROMBIC SYMMETRY
 MAX CELL EDGE= 20.0 MAX CELL VOLUME=     200.0
 D1=   .000200 SSQTL=   .050000 D2=   .000400 WAVE=  1.540560
 NUMBER OF TEST LINES=   19 IQ REQUIRED=   16
 ** CUBIC TEST ********************* MAX. VOLUME=  200.
 SELECTED BASE LINES (1) (2)
 BASE LINE ONE.(HKL)-MAX=    4    4    4 MAX H+K+L=    6
 ** TETRAGONAL TEST **************** MAX. VOLUME=  200.
 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
 ** HEXAGONAL TEST ***************** MAX. VOLUME=  200.
 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
 ** ORTHORHOMBIC TEST ************** MAX. VOLUME=  200.
 SELECTED BASE LINES (1,2,3) (1,2,4) (1,2,5) (1,3,4) (2,3,4) (1,2,6) 
 BASE LINE ONE.(HKL)-MAX=    2    2    2 MAX H+K+L=    3
 BASE LINE TWO.(HKL)-MAX=    2    2    2 MAX H+K+L=    4
 BASE LINE THREE.(HKL)-MAX=    2    2    2 MAX H+K+L=    4
 ** MONOCLINIC TEST **************** MAX. VOLUME=  200.
 MAX BETA ALLOWED=  130 DEG.
 (020)-SEARCH
 SELECTED BASE LINES (1,2,3,4) (1,2,3,5) (1,2,4,5)
 BASE LINE ONE.(HKL)-MAX=    2    2    2 MAX H+K+L=    2
 BASE LINE TWO.(HKL)-MAX=    2    2    2 MAX H+K+L=    3
 BASE LINE THREE.(HKL)-MAX=    2    2    2 MAX H+K+L=    3
 BASE LINE FOUR.(HKL)-MAX=    2    2    2 MAX H+K+L=    4
   NUMBER OF SINGLE INDEXED LINES =   17
   TOTAL NUMBER OF LINES =   20
   A = 10.422934   .002285 A   ALFA = 90.000000   .000000 DEG
   B =  5.255809   .001233 A   BETA = 93.089005   .012596 DEG
   C =  3.482512   .000997 A  GAMMA = 90.000000   .000000 DEG
   UNIT CELL VOLUME =    190.50 A**3
    H   K   L SST-OBS  SST-CALC   DELTA   2TH-OBS 2TH-CALC D-OBS   FREE PARAM.
    2   0   0  .021888  .021910  -.000021  17.016  17.024  5.2064            
    1   1   0  .026966  .026957   .000009  18.903  18.900  4.6907            
    2   1   0  .043373  .043389  -.000016  24.041  24.046  3.6986            
    0   0   1  .049080  .049065   .000015  25.599  25.595  3.4769            
   -2   0   1  .067411  .067442  -.000030  30.097  30.104  2.9668            
    0   1   1  .070641  .070545   .000096  30.827  30.805  2.8982            
    3   1   0           .070776                    30.857
   -1   1   1  .074223  .074255  -.000032  31.619  31.626  2.8273            
    2   0   1           .074509                    31.681
    1   1   1  .077775  .077789  -.000014  32.387  32.390  2.7620            
    0   2   0  .085950  .085917   .000033  34.096  34.089  2.6274            
   -2   1   1  .089057  .088921   .000136  34.726  34.699  2.5812            
    2   1   1  .095954  .095988  -.000034  36.090  36.097  2.4867            
    4   1   0  .109104  .109119  -.000015  38.575  38.578  2.3320            
   -3   1   1  .114477  .114541  -.000065  39.552  39.564  2.2766            
    3   1   1  .125170  .125142   .000027  41.439  41.434  2.1772            
   -4   0   1  .129557  .129638  -.000081  42.193  42.207  2.1400            
    0   2   1           .134982                    43.111
    3   2   0  .135271  .135214   .000057  43.159  43.149  2.0943            
   -1   2   1  .138613  .138693  -.000080  43.716  43.729  2.0689            
    1   2   1  .142239  .142226   .000013  44.314  44.312  2.0424            
    4   0   1  .143779  .143772   .000007  44.566  44.565  2.0314            
   -4   1   1  .151224  .151117   .000107  45.769  45.752  1.9808            
 NUMBER OF OBS. LINES =   20
 NUMBER OF CALC. LINES =   23
 M( 20)=  50  AV.EPS.=  .0000444
 F 20 =  68.( .008767,   34)
 M( 20)=  50  AV.EPS.=  .0000444
 F 20 =  68.( .008767,   34)
     0  LINES ARE UNINDEXED 
 M-TEST=   50 UNINDEXED IN THE TEST=    0


 THIS MAY BE THE SOLUTION !!! 
 THE REFINEMENT OF THE CELL WILL NOW BE REPEATED 
 THREE CYCLES MORE. --- GOOD LUCK !


 CYCLE RESULTS


   .005477   .021479   .049065   .001767   .000000   .000000
   .005477   .021479   .049065   .001767   .000000   .000000
   .005477   .021479   .049065   .001767   .000000   .000000
   NUMBER OF SINGLE INDEXED LINES =   17
   TOTAL NUMBER OF LINES =   20
   A = 10.422934   .002285 A   ALFA = 90.000000   .000000 DEG
   B =  5.255809   .001233 A   BETA = 93.089005   .012596 DEG
   C =  3.482512   .000997 A  GAMMA = 90.000000   .000000 DEG
   UNIT CELL VOLUME =    190.50 A**3
    H   K   L SST-OBS  SST-CALC   DELTA   2TH-OBS 2TH-CALC D-OBS   FREE PARAM.
    2   0   0  .021888  .021910  -.000021  17.016  17.024  5.2064            
    1   1   0  .026966  .026957   .000009  18.903  18.900  4.6907            
    2   1   0  .043373  .043389  -.000016  24.041  24.046  3.6986            
    0   0   1  .049080  .049065   .000015  25.599  25.595  3.4769            
   -2   0   1  .067411  .067442  -.000030  30.097  30.104  2.9668            
    0   1   1  .070641  .070545   .000096  30.827  30.805  2.8982            
    3   1   0           .070776                    30.857
   -1   1   1  .074223  .074255  -.000032  31.619  31.626  2.8273            
    2   0   1           .074509                    31.681
    1   1   1  .077775  .077789  -.000014  32.387  32.390  2.7620            
    0   2   0  .085950  .085917   .000033  34.096  34.089  2.6274            
   -2   1   1  .089057  .088921   .000136  34.726  34.699  2.5812            
    2   1   1  .095954  .095988  -.000034  36.090  36.097  2.4867            
    4   1   0  .109104  .109119  -.000015  38.575  38.578  2.3320            
   -3   1   1  .114477  .114541  -.000065  39.552  39.564  2.2766            
    3   1   1  .125170  .125142   .000027  41.439  41.434  2.1772            
   -4   0   1  .129557  .129638  -.000081  42.193  42.207  2.1400            
    0   2   1           .134982                    43.111
    3   2   0  .135271  .135214   .000057  43.159  43.149  2.0943            
   -1   2   1  .138613  .138693  -.000080  43.716  43.729  2.0689            
    1   2   1  .142239  .142226   .000013  44.314  44.312  2.0424            
    4   0   1  .143779  .143772   .000007  44.566  44.565  2.0314            
   -4   1   1  .151224  .151117   .000107  45.769  45.752  1.9808            
 NUMBER OF OBS. LINES =   20
 NUMBER OF CALC. LINES =   23
 M( 20)=  50  AV.EPS.=  .0000444
 F 20 =  68.( .008767,   34)
 M( 20)=  50  AV.EPS.=  .0000444
 F 20 =  68.( .008767,   34)
  M   CF. J.APPL.CRYST. 1(1968)108 
  F  CF. J.APPL.CRYST. 12(1979)60 
     0  LINES ARE UNINDEXED 
 M-TEST=   50 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


 The following unit cell reduction is ONLY valid if,
 and ONLY IF the unit cell found is PRIMITIVE.
 If the unit cell found is not primitive, you have to
 convert the cell to a primitive one and run a cell 
 reduction program separately. 

       *** INPUT CELL *** 
      A= 10.42293 B=  5.25581 C=  3.48251
      ALFA= 90.000 BETA= 93.089 GAMMA= 90.000
      TOLERANCE= .0500

      VOLUME OF INPUT CELL=    190.50 A3

       *** REDUCED-CELL *** 
      A=  3.48251 B=  5.25581 C= 10.42293
      ALFA= 90.0000 BETA= 93.0891 GAMMA= 90.0000

      VOLUME OF THE REDUCED CELL=    190.50 A3

      REDUCED FORM NUMBER = 33 INT.TAB.1,SECT. 5.1

       *** CONVENTIONAL CELL  (METRIC SYMMETRY) *** 
      MONOCLINIC P
      A= 10.42293 B=  5.25581 C=  3.48251
      ALFA= 90.0000 BETA= 93.0891 GAMMA= 90.0000

      VOLUME OF THE CONVENTIONAL CELL=    190.50 A3

 IF YOU WANT TO LOOK FOR A BETTER SOLUTION YOU 
 MAY TRY TO INCREASE THE PARAMETER MERIT ABOVE    50
....OR PERHAPS THIS WAS THE BEST SOLUTION...
 NUMBER OF CELLS WITH  16 OR MORE INDEXABLE LINES 
 IN MONOCLINIC (020)-TESTS     0 SOLUTIONS 
 IN MONOCLINIC DOMINANT ZONE TESTS     0 SOLUTIONS 
 IN MONOCLINIC GENERAL TESTS     3 SOLUTIONS 
 IN TRICLINIC TESTS     0 SOLUTIONS