Data as prepared for DICVOL91 :

 Na/COO
20 2 1 1 1 1 1 0
0 0 0 0 0 0 0
1.54056 0 0 0
0.015 0. 0.076
 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

Results :

                             --------------------------------------------------------------------
                             |  Na/COO                                                          |
                             --------------------------------------------------------------------

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

                                     17.016                                          .015
                                     18.903                                          .015
                                     24.041                                          .015
                                     25.599                                          .015
                                     30.097                                          .015
                                     30.827                                          .015
                                     31.619                                          .015
                                     32.387                                          .015
                                     34.096                                          .015
                                     34.726                                          .015
                                     36.090                                          .015
                                     38.575                                          .015
                                     39.552                                          .015
                                     41.439                                          .015
                                     42.193                                          .015
                                     43.159                                          .015
                                     43.716                                          .015
                                     44.314                                          .015
                                     44.566                                          .015
                                     45.769                                          .015


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

                    -------------  PARAMETER LIMITS  --------------     --------  VOLUME LIMITS  ---------
                    |                                             |     |                                |
                    |    A MAXIMUM = 20.00                        |     |                                |
                    |                   BETA MINIMUM =   90.00    |     |    VOLUME MINIMUM =     .00    |
                    |    B MAXIMUM = 20.00                        |     |                                |
                    |                   BETA MAXIMUM =  125.00    |     |    VOLUME MAXIMUM = 1500.00    |
                    |    C MAXIMUM = 20.00                        |     |                                |
                    |                                             |     |                                |
                    -----------------------------------------------     ----------------------------------


                                                     WAVELENGTH = 1.540560

     LOWER FIGURE OF MERIT REQUIRED FOR PRINTED SOLUTION(S) :  M( 20) =   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)
                                              ***********************************




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



          VOLUME-DOMAIN BEING SCANNED       LOWER BOUND =      .00A**3     HIGHER BOUND =   400.00A**3
          ===========================


        TETRAGONAL SYSTEM
        -----------------

          ITERATION NUMBER AT EACH DICHOTOMY LEVEL :              4       0       0       0       0       0       0

                                                          NO SOLUTION
        HEXAGONAL SYSTEM
        ----------------

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

                                                          NO SOLUTION
        ORTHORHOMBIC SYSTEM
        -------------------

          ITERATION NUMBER AT EACH DICHOTOMY LEVEL :            162      35       0       0       0       0       0

                                                          NO SOLUTION


          VOLUME-DOMAIN BEING SCANNED       LOWER BOUND =   400.00A**3     HIGHER BOUND =   800.00A**3
          ===========================


        TETRAGONAL SYSTEM
        -----------------

          ITERATION NUMBER AT EACH DICHOTOMY LEVEL :             27       7       0       0       0       0       0

                                                          NO SOLUTION
        HEXAGONAL SYSTEM
        ----------------

          ITERATION NUMBER AT EACH DICHOTOMY LEVEL :              4       0       0       0       0       0       0

                                                          NO SOLUTION
        ORTHORHOMBIC SYSTEM
        -------------------

          ITERATION NUMBER AT EACH DICHOTOMY LEVEL :            885     565      26       0       0       0       0

                                                          NO SOLUTION


          VOLUME-DOMAIN BEING SCANNED       LOWER BOUND =   800.00A**3     HIGHER BOUND =  1200.00A**3
          ===========================


        TETRAGONAL SYSTEM
        -----------------

          ITERATION NUMBER AT EACH DICHOTOMY LEVEL :             40      16       0       0       0       0       0

                                                          NO SOLUTION
        HEXAGONAL SYSTEM
        ----------------

          ITERATION NUMBER AT EACH DICHOTOMY LEVEL :             12       0       0       0       0       0       0

                                                          NO SOLUTION
        ORTHORHOMBIC SYSTEM
        -------------------

          ITERATION NUMBER AT EACH DICHOTOMY LEVEL :           1294    1517     280      11       1       1       0

                                                          NO SOLUTION


          VOLUME-DOMAIN BEING SCANNED       LOWER BOUND =  1200.00A**3     HIGHER BOUND =  1500.00A**3
          ===========================


        TETRAGONAL SYSTEM
        -----------------

          ITERATION NUMBER AT EACH DICHOTOMY LEVEL :             58      26       0       0       0       0       0

                                                          NO SOLUTION
        HEXAGONAL SYSTEM
        ----------------

          ITERATION NUMBER AT EACH DICHOTOMY LEVEL :             22       1       0       0       0       0       0

                                                          NO SOLUTION
        ORTHORHOMBIC SYSTEM
        -------------------

          ITERATION NUMBER AT EACH DICHOTOMY LEVEL :           1090    1680     482      20       0       0       0

                                                          NO SOLUTION


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




                                                SEARCH OF MONOCLINIC SOLUTION(S)
                                                *********************************

        MONOCLINIC SYSTEM
        -----------------


          SEARCH OF MONOCLINIC SOLUTION(S) WITHIN THE LIMITS ON LINEAR PARAMETERS (SLIGHT TOLERANCE ACCEPTED) :
              A MAX =  10.922      B MAX =  10.922      C MAX =  10.922


          VOLUME-DOMAIN BEING SCANNED       LOWER BOUND =      .00A**3     HIGHER BOUND =   400.00A**3
          ===========================


                     ANGLE RANGE SCANNED :     BETA MINIMUM=     90.00DEGRES     BETA MAXIMUM=     95.00DEGRES


                    M O N O C L I N I C    S Y S T E M 

      DIRECT PARAMETERS :               A= 10.42422     B=  5.25563     C=  3.48209     BETA=  93.090       VOLUME=  190.492
      STANDARD DEVIATIONS :                  .00219          .00120          .00078              .014

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

      2   0   0        5.20644   5.20453    .00191       .03689    .03692      17.016   17.022    -.006
      1   1   0        4.69075   4.69153   -.00078       .04545    .04543      18.903   18.900     .003
      2   1   0        3.69862   3.69809    .00052       .07310    .07312      24.041   24.044    -.003
      0   0   1        3.47693   3.47703   -.00010       .08272    .08271      25.599   25.598     .001
      2   0  -1        2.96676   2.96596    .00080       .11361    .11368      30.097   30.105    -.008
      0   1   1        2.89815   2.89985   -.00170       .11906    .11892      30.827   30.808     .019
      1   1  -1        2.82734   2.82651    .00083       .12510    .12517      31.619   31.629    -.010
      1   1   1        2.76203   2.76157    .00046       .13108    .13113      32.387   32.393    -.006
      0   2   0        2.62739   2.62781   -.00042       .14486    .14481      34.096   34.090     .006
      2   1  -1        2.58116   2.58303   -.00187       .15010    .14988      34.726   34.700     .026
      2   1   1        2.48667   2.48611    .00056       .16172    .16179      36.090   36.098    -.008
      4   1   0        2.33200   2.33205   -.00005       .18388    .18387      38.575   38.574     .001
      3   1  -1        2.27662   2.27597    .00065       .19294    .19305      39.552   39.564    -.012
      3   1   1        2.17720   2.17742   -.00022       .21096    .21092      41.439   41.435     .004
      4   0  -1        2.14002   2.13945    .00058       .21835    .21847      42.193   42.205    -.012
      3   2   0        2.09434   2.09482   -.00049       .22799    .22788      43.159   43.148     .011
      1   2  -1        2.06893   2.06822    .00072       .23362    .23378      43.716   43.732    -.016
      1   2   1        2.04239   2.04236    .00003       .23973    .23974      44.314   44.315    -.001
      4   0   1        2.03143   2.03153   -.00011       .24232    .24230      44.566   44.564     .002
      4   1  -1        1.98079   1.98155   -.00076       .25487    .25468      45.769   45.750     .019


          * NUMBER OF LINES
               .- INPUT DATA =  20
               .- CALCULATED =  34


          * MEAN ABSOLUTE DISCREPANCIES
                                              <Q> = .7483E-04
                                 <DELTA(2-THETA)> = .8631E-02
               MAX. ERROR ACCEPTED (DEG. 2-THETA) = .3000E-01


          * FIGURES OF MERIT
                 1.- M( 20) =   50.1                         (REF. 4)
                 2.- F( 20) =   68.2( .0086,  34)            (REF. 5)

                                                   ---------

                     ANGLE RANGE SCANNED :     BETA MINIMUM=     95.00DEGRES     BETA MAXIMUM=    100.00DEGRES
                     ANGLE RANGE SCANNED :     BETA MINIMUM=    100.00DEGRES     BETA MAXIMUM=    105.00DEGRES
                     ANGLE RANGE SCANNED :     BETA MINIMUM=    105.00DEGRES     BETA MAXIMUM=    110.00DEGRES


                    M O N O C L I N I C    S Y S T E M 

      DIRECT PARAMETERS :               A= 10.81042     B=  5.25564     C=  3.48253     BETA= 105.676       VOLUME=  190.503
      STANDARD DEVIATIONS :                  .00209          .00113          .00078              .014

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

      2   0   0        5.20644   5.20418    .00227       .03689    .03692      17.016   17.023    -.007
      1   1   0        4.69075   4.69147   -.00073       .04545    .04543      18.903   18.900     .003
      2   1   0        3.69862   3.69797    .00065       .07310    .07313      24.041   24.045    -.004
      1   0  -1        3.47693   3.47747   -.00054       .08272    .08269      25.599   25.595     .004
      1   0   1        2.96676   2.96615    .00061       .11361    .11366      30.097   30.103    -.006
      1   1  -1        2.89815   2.90011   -.00196       .11906    .11890      30.827   30.806     .021
      3   1   0                  2.89545    .00270                 .11928               30.856    -.029
      0   1   1        2.82734   2.82673    .00061       .12510    .12515      31.619   31.626    -.007
      2   1  -1        2.76203   2.76178    .00024       .13108    .13111      32.387   32.390    -.003
      0   2   0        2.62739   2.62782   -.00043       .14486    .14481      34.096   34.090     .006
      1   1   1        2.58116   2.58315   -.00200       .15010    .14987      34.726   34.698     .028
      3   1  -1        2.48667   2.48625    .00042       .16172    .16178      36.090   36.096    -.006
      4   1   0        2.33200   2.33193    .00007       .18388    .18390      38.575   38.576    -.001
      2   1   1        2.27662   2.27601    .00060       .19294    .19304      39.552   39.563    -.011
      4   1  -1        2.17720   2.17748   -.00028       .21096    .21091      41.439   41.433     .006
      3   0   1        2.14002   2.13943    .00059       .21835    .21848      42.193   42.205    -.012
      3   2   0        2.09434   2.09477   -.00044       .22799    .22789      43.159   43.150     .009
      0   2   1        2.06893   2.06830    .00063       .23362    .23376      43.716   43.730    -.014
      2   2  -1        2.04239   2.04245   -.00006       .23973    .23972      44.314   44.313     .001
      5   0  -1        2.03143   2.03155   -.00012       .24232    .24230      44.566   44.563     .003
      3   1   1        1.98079   1.98154   -.00075       .25487    .25468      45.769   45.751     .018


          * NUMBER OF LINES
               .- INPUT DATA =  20
               .- CALCULATED =  34


          * MEAN ABSOLUTE DISCREPANCIES
                                              <Q> = .7397E-04
                                 <DELTA(2-THETA)> = .8606E-02
               MAX. ERROR ACCEPTED (DEG. 2-THETA) = .3000E-01


          * FIGURES OF MERIT
                 1.- M( 20) =   50.7                         (REF. 4)
                 2.- F( 20) =   68.3( .0086,  34)            (REF. 5)

                                                   ---------

                     ANGLE RANGE SCANNED :     BETA MINIMUM=    110.00DEGRES     BETA MAXIMUM=    115.00DEGRES


                    M O N O C L I N I C    S Y S T E M 

      DIRECT PARAMETERS :               A= 11.16701     B=  5.25563     C=  3.48209     BETA= 111.231       VOLUME=  190.492
      STANDARD DEVIATIONS :                  .00207          .00120          .00078              .014

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

      2   0   0        5.20644   5.20453    .00191       .03689    .03692      17.016   17.022    -.006
      1   1   0        4.69075   4.69153   -.00078       .04545    .04543      18.903   18.900     .003
      2   1   0        3.69862   3.69809    .00052       .07310    .07312      24.041   24.044    -.003
      1   0  -1        3.47693   3.47703   -.00010       .08272    .08271      25.599   25.598     .001
      3   0  -1        2.96676   2.96596    .00080       .11361    .11368      30.097   30.105    -.008
      1   1  -1        2.89815   2.89985   -.00170       .11906    .11892      30.827   30.808     .019
      2   1  -1        2.82734   2.82651    .00083       .12510    .12517      31.619   31.628    -.009
      0   1   1        2.76203   2.76157    .00046       .13108    .13113      32.387   32.393    -.006
      0   2   0        2.62739   2.62781   -.00042       .14486    .14481      34.096   34.090     .006
      3   1  -1        2.58116   2.58303   -.00187       .15010    .14988      34.726   34.700     .026
      1   1   1        2.48667   2.48611    .00056       .16172    .16179      36.090   36.098    -.008
      4   1   0        2.33200   2.33205   -.00005       .18388    .18387      38.575   38.574     .001
      4   1  -1        2.27662   2.27597    .00065       .19294    .19305      39.552   39.564    -.012
      2   1   1        2.17720   2.17742   -.00022       .21096    .21092      41.439   41.435     .004
      5   0  -1        2.14002   2.13945    .00058       .21835    .21847      42.193   42.205    -.012
      3   2   0        2.09434   2.09482   -.00049       .22799    .22788      43.159   43.148     .011
      2   2  -1        2.06893   2.06822    .00072       .23362    .23378      43.716   43.732    -.016
      0   2   1        2.04239   2.04236    .00003       .23973    .23974      44.314   44.315    -.001
      3   0   1        2.03143   2.03153   -.00011       .24232    .24230      44.566   44.564     .002
      5   1  -1        1.98079   1.98155   -.00076       .25487    .25468      45.769   45.750     .019


          * NUMBER OF LINES
               .- INPUT DATA =  20
               .- CALCULATED =  34


          * MEAN ABSOLUTE DISCREPANCIES
                                              <Q> = .7483E-04
                                 <DELTA(2-THETA)> = .8630E-02
               MAX. ERROR ACCEPTED (DEG. 2-THETA) = .3000E-01


          * FIGURES OF MERIT
                 1.- M( 20) =   50.1                         (REF. 4)
                 2.- F( 20) =   68.2( .0086,  34)            (REF. 5)

                                                   ---------

                     ANGLE RANGE SCANNED :     BETA MINIMUM=    115.00DEGRES     BETA MAXIMUM=    120.00DEGRES
                     ANGLE RANGE SCANNED :     BETA MINIMUM=    120.00DEGRES     BETA MAXIMUM=    125.00DEGRES


                    M O N O C L I N I C    S Y S T E M 

      DIRECT PARAMETERS :               A= 12.22043     B=  5.25563     C=  3.48209     BETA= 121.595       VOLUME=  190.492
      STANDARD DEVIATIONS :                  .00223          .00120          .00078              .014

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

      2   0   0        5.20644   5.20453    .00191       .03689    .03692      17.016   17.022    -.006
      1   1   0        4.69075   4.69153   -.00078       .04545    .04543      18.903   18.900     .003
      2   1   0        3.69862   3.69809    .00052       .07310    .07312      24.041   24.044    -.003
      2   0  -1        3.47693   3.47703   -.00010       .08272    .08271      25.599   25.598     .001
      0   0   1        2.96676   2.96596    .00080       .11361    .11368      30.097   30.105    -.008
      2   1  -1        2.89815   2.89985   -.00170       .11906    .11892      30.827   30.808     .019
      1   1  -1        2.82734   2.82651    .00083       .12510    .12517      31.619   31.628    -.010
      3   1  -1        2.76203   2.76157    .00046       .13108    .13113      32.387   32.393    -.006
      0   2   0        2.62739   2.62781   -.00042       .14486    .14481      34.096   34.090     .006
      0   1   1        2.58116   2.58303   -.00187       .15010    .14988      34.726   34.700     .026
      4   1  -1        2.48667   2.48611    .00056       .16172    .16179      36.090   36.098    -.008
      4   1   0        2.33200   2.33205   -.00005       .18388    .18387      38.575   38.574     .001
      1   1   1        2.27662   2.27597    .00065       .19294    .19305      39.552   39.564    -.012
      5   1  -1        2.17720   2.17742   -.00022       .21096    .21092      41.439   41.435     .004
      2   0   1        2.14002   2.13945    .00058       .21835    .21847      42.193   42.205    -.012
      3   2   0        2.09434   2.09482   -.00049       .22799    .22788      43.159   43.148     .011
      1   2  -1        2.06893   2.06822    .00072       .23362    .23378      43.716   43.732    -.016
      3   2  -1        2.04239   2.04236    .00003       .23973    .23974      44.314   44.315    -.001
      6   0  -1        2.03143   2.03153   -.00011       .24232    .24230      44.566   44.564     .002
      2   1   1        1.98079   1.98155   -.00076       .25487    .25468      45.769   45.750     .019


          * NUMBER OF LINES
               .- INPUT DATA =  20
               .- CALCULATED =  34


          * MEAN ABSOLUTE DISCREPANCIES
                                              <Q> = .7483E-04
                                 <DELTA(2-THETA)> = .8631E-02
               MAX. ERROR ACCEPTED (DEG. 2-THETA) = .3000E-01


          * FIGURES OF MERIT
                 1.- M( 20) =   50.1                         (REF. 4)
                 2.- F( 20) =   68.2( .0086,  34)            (REF. 5)

                                                   ---------


          ITERATION NUMBER AT EACH DICHOTOMY LEVEL :           1388    1788     335      12       4       4       4


                                             END OF SEARCH FOR MONOCLINIC SOLUTIONS
                                             **************************************



              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.