C
C     T R E O R     T R E O R     T R E O R     T R E O R
C
C
C        TTTTTTT  RRRR     EEEEEE     OOOOO    RRRR     99999    000000
C           T     R   R    E         O     O   R   R   9     9  0    00  
C           T     R   R    E         O     O   R   R   9     9  0   0 0   
C           T     RRRR     EEEEEE    O     O   RRRR     999999  0  0  0
C           T     R   R    E         O     O   R   R         9  0 0   0
C           T     R    R   E         O     O   R    R        9  00    0
C           T     R     R  EEEEEE     OOOOO    R     R       9  000000
C
C     JUNE 1995
C          Within this section JUNE 1995 to JUNE 1992 a very short
C          description for the lazy user (who does not want to read
C          the complete documentation file) is given.
C
C          The normal treor run is:
C
C          Title line
C          Data lines (20-25 lines, only one d-value, col.1-16, on each line)
C          A blank line 
C          CHOICE=4,  (if D-values were used on the data lines)
C          VOL=-2000, (note the minus sign. --- a treor90 run)
C          END* (stop card)
C    
C          It is now possible to interrupt the calculations. This can 
C          be done by the letter i on the keyboard. Then the  program
C          will stop soon. The reason for this  option  is  that  one 
C          should never hesitate to give VOL eq. a negative value i.e.
C          the most efficient test of all symmetries. One can  always
C          stop for example time consuming triclinic tests  from  the
C          keyboard. (This option is only available on the PC version
C          of the program)
C
C          If no solution is found rerun the problem, but include the
C          following keyword line:
C          D1=0.0003, D2=0.0005,
C          (note the , after each keyword value)
C          Another test is to set
C          IDIV=0,
C          which means that the first seven lines will not be  changed
C          by (what treor may erronously judge as) higher order lines. 
C          The parameters MERIT and NIX may also be changed. See below
C          The first accepted solution may not be the best one. 
C          Therefore, follow the instructions on the  condensed output
C          file.
C          Note the keywords must be given by upper case characters.
C          Do not print the long output file. Use your editor and look
C          for the most promising M-TEST lines. 
C     
C          This program should be used to find a physical plausible
C          solution of the indexing problem. The refinement is only
C          preliminar (not Hess weighted). Especially lines at high
C          diffraction angles may be unindexed by treor. 
C          In final refinements all lines, all extinction conditions,
C          Hess weights (i.e. all diffraction angles should be given
C          equal weights) and all knowledge about intensity distribution
C          between overlaps (if available) should be used.
C          From this department a flexible dialouge program, (version
C          930101 of PIRUM) may be distributed.  
C          Program NBS*AIDS83 is (probably ?) recommended by ICDD.
C
C     JUNE 1992
C          It is strongly recommended to run TREOR90 on a PC/AT using a
C          486 CPU. Otherwise the VAX version  TREOR90V  may  be  used.
C     AUGUST 1990
C     OBS. In the PC/AT and VAX versions  the  subroutines  ORTAL, MAEG
C          and COUNT are not vectorized. Vectorized versions  of  these
C          subroutines are available for CONVEX computers.
C          The original TREOR90 has been written for  a  CONVEX  vector
C          processor. This should be kept in  mind  when  the  comments
C          below are read. The program may be very time-consuming  on a
C          PC (unless a 486 processor is used).
C
C     1) Dominant zone test is added for the orthorhombic symmetry.
C     2) Dominant zone test is added for the triclinic symmetry.
C     3) Higher order lines among the first seven lines ( used  in  the
C        base line sets) are  automatically  excluded  from  the  trial
C        phase of the calculations.
C     4) If a monoclinic or triclinic solution is  found,  the  program 
C        will end with a unit cell reduction followed by  a  conversion
C        of the reduced cell to a conventional cell  according  to  the
C        metric symmetry. The reduction should be valid  unless  syste-
C        matic extinctions are found in the trial cell.
C     5) If a satisfactory solution is found, only the  condensed  out-
C        put file is needed. It contains all relevant  information  and
C        only one indexed list.
C     6) The general output list  (that is normally not needed,  cf. 5)
C        will only list trials where  M20 ( or Mxx if  less  lines  are
C        available) is 6 or more and not more than 3  lines  among  the
C        first 20 (or xx) lines are unindexed.
C     7) If the parameter VOL is given with a negative sign all  symme-
C        tries are tested until a final solution is found- if possible.
C        OBS. THIS IS THE NORMAL PROCEDURE 
C     8) An algoritm for successive reduction of trial-cell volumes  is
C        used in monoclinic and  triclinic  tests  if  a  negative  VOL 
C        parameter is given. It is  based  on  the  input  cell  volume
C        limit and the  number  of  trial  cells  found  with  IQ ( See
C        keyword IQ) or more than IQ indexable lines.
C     9) It is strongly recommended  to  give  only  the  first  ( well 
C        checked and accurately measured ) 25 lines in  the diffraction
C        data list (See LINE SET TWO).
C    10) It is expected that more than 95 per cent  of  monoclinic  and 
C        higher symmetry patterns and probably more than  50  per  cent
C        of triclinic patterns will be  indexed  PRESUPPOSED  the  DATA
C        QUALITY is high ( i.e. average differences between  calculated
C        and observed diffraction angles less than  0.02 deg. and  also
C        the weak lines included in the data). The experience  of  tri-
C        clinic patterns is limited, however. 
C    11) Obs. It is important to check cubic, tetragonal and  hexagonal
C        solutions by a second run with KS=0 and  THS=0  ( See key-word 
C        list.) Do not trust cubic, tetragonal or  hexagonal  solutions
C        without an orthorhombic test.
C    12) The reason for testing the symmetries in correct order  ( from
C        cubic to triclinic) and to START the  orthrhombic,  monoclinic
C        and triclinic tests with dominant zone tests is that  by  this
C        procedure false solutions are effectively avoided. 
C    13) For a normal run on only the keywords
C
C             CHOICE=X, (see key-word list) 
C             VOL=-2000, (OBS. The negative sign.)
C             END*
C
C        should be given after the  diffraction  data  list.  Computing
C        times of more than 1 minute is rare for monoclinic  or  higher
C        symmetries on a CONVEX computer. Computing times of more  than
C        5 minutes (on a CONVEX) for a triclinic pattern  has  not  yet
C        been found. For a VAX (Micro VAX II) computing  times  may  be
C        more than 50 times longer. The PC/AT 486 is  faster  than  the 
C        Micro Vax II (but slower than CONVEX. The source code for  VAX
C        is not exactly the same as for CONVEX. There  are  very  small
C        differences between the PC/AT and the  VAX versions,  however.
C        The input of file names and OPEN statements  must  be  changed
C        if you want to run this program on  a  VAX.  Furthermore,  the     
C        VAX version uses a subroutine to measure the CPU-time.
C    14) The input format for LINE SET TWO ( See below) is  changed  in
C        agreement with the output format of the diffraction data  file
C        from  the  Guinier-H{gg  film  scanner  system ( at  Stockholm
C        University). The change is mainly of interest  for  output  of
C        intensities. 
C    15) The original key-word instructions given  below  are  relevant
C        as long as a positive VOL parameter is given. 
C    16) If VOL is given a negative value (see 13 above) the  following
C        key-words are fixed: MONO=135 and MONOSET=7.  Other  key-words
C        may be used as in the description below.
C    17) On the output lists 
C        M-TEST= xx  UNINDEXED IN THE TEST=  y
C        usually means that xx is identical with M(20)  and  y  is  the
C        number of unindexed lines whithin the  first  20  lines ( i.e.
C        used for the MERIT test). If less than 20 lines are  available
C        xx and y refer to the number of lines used.
C 
C
C     November 1988
C
C     29 11 88
C
C     Trial-and-error program for indexing of unknown powder  patterns.
C      
C     Cubic, Tetragonal, Hexagonal, Orthorhombic, Monoclinic and 
C     Triclinic symmetries.
C
C     Version 2  1/9-75 = Version 26/4 plus
C
C                      DENS,EDENS and MOLW.     See Keyword list below.
C
C     Version 3  8/5-80 New output form
C
C     Version 4  2/10-84 = Version 3 plus
C
C                The following new options....
C
C                1. IDIV.          See keyword IDIV below.
C                2. Monoclinic (020)-test
C                   Ref: Smith,G.S. and Kahara,E J.Appl.Cryst.
C                        8 (1975) 681
C                3. SHORT.         See keyword SHORT below.
C                   Short axis test. (Indexing of dominant zones.)
C                4. TRIC.          See keyword TRIC below.
C                   Indexing of triclinic patterns.
C    
C     The source code was modified in order to decrease  the  CPU-times 
C     in September 1988. The changes have no influence on input or out-
C     put from the program, but CPU-time reductions of 20-50  per  cent
C     have been observed.
C
C     Version 5. (=Version November 1988) 29/11 1988
C
C     Dominant zone test introduced  also  for  orthorhombic  symmetry.
C      In version 4 high symmetry short axis solutions were only  found
C      indirectly from the monoclinic tests.
C     Condensed output file.
C      A complete list of observed and calculated lines is  only  given
C      for the solution (if it is found) i.e. for an indexing where the
C      stop limits ( See  keywords  MERIT  and  NIX )  are  fullfilled.    
C      Normally only the condensed output file is needed.         
C     If the stop limits are fullfilled the unit cell is refined  three
C      cycles more. OBS. Final least-squares refinement should be  made
C      by a separate program (for example by  PIRUM). The TREOR program
C      is written in order to FIND a plausible cell, not to produce the
C      ultimate refinement.
C     Only the first part of the difference analysis table  is  printed
C      if no solution is found. (Usually it is not needed as you should
C      rerun the problem after modifications of the input data.)
C
C     If you have any questions, write to....
C
C                        P.-E.Werner
C                        Dept. of Structural Chemistry
C                        Arrhenius Laboratory
C                        Stockholm University
C                        S-106 91 Stockholm,
C                        SWEDEN
C
C
C
C                        TEL: 08 / 16 23 93
C                        FAX: 46-8-15 21 87
C                        Bitnet: WERNER@STRUC.SU.SE
C
C
C     It is believed, however, that the following documentation  should
C     be sufficient for all careful readers.
C
C     GOOD LUCK!
C
C
C
C     R E F E R E N C E S
C
C
C     Basic principles. Werner,P.-E., Z.Kristallogr. 120 (1964) 375-387
C
C     TREOR, a semi-exhaustive trial-and-error powder indexing  program
C     for all symmetries. Werner,P.-E.,  Eriksson,L.  and  Westdahl,M.,
C     J. Appl. Crystallogr. 18 (1985) 367-370
C
C     Refinement of unit cell. Werner,P.-E.,Arkiv Kemi 31(1969) 513-516
C
C     Figure of merit. De Wolff,P.M.,J.Appl.Crystallogr. 1(1968)108-113
C
C     Geometrical ambiguities. Mighell, A.D. and  Santoro, A., J. Appl.
C     Crystallogr. 8 (1975) 372
C
C
C     G E N E R A L   C O M M E N T S
C
C     This is a general  trial-and-error  indexing  program  for  X-ray
C     diffraction powder patterns (i.e. all symmetries included).
C
C     Historical information ---- In order to reduce computing times on
C     computers without hardware floating point  processers,  parts  of
C     the program have been written for integer calculations.      
C
C     The parameters given as normal values in the keyword  list  below
C     should be regarded as an important part of the  program. They are
C     based on experience from many successful runs on structures  con-
C     firmed by single crystal data.
C     The parameters VOL and CEM, however,  may  be  selected  for  the
C     actual data set and the symmetry tried.
C     ...For a monoclinic trial the parameter MONO  must  be  non-zero.
C     ...For a triclinic trial the parameter TRIC must be 1.
C     A TREOR90 run, i.e. a negative VOL parameter will  automatically
C     check all symmetries.
C     
C
C     Most of the powder patterns used to check the program have  been
C     obtained by focusing Guinier-Hagg cameras. The photographs  have
C     been measured by....
C      1. The method described by Hagg,G., Rev.Sci.Instr.18 (1947) 371
C     and Westman,S. and Magneli,A.,  Acta Chem. Scand. 11 (1957) 1587
C      2. The method described by Malmros, G. and  Werner, P.-E., Acta
C     Chem. Scand. 27 (1973) 493
C      3. The film scanner system  SCANPI ( written  for  the  Guinier
C     film scanners LS18 and LS20)
C     The program has also been tested on a large number  of  NBS-data
C     sets. (JCPDS data sets.)
C
C     The accurate data obtained by NBS,National Bureau of  Standards,
C     is clearly sufficient for successful indexing (in spite  of  the 
C     fact that they are now usually  obtained  by  powder  diffracto-
C     meters. Unfortunately, however, many  diffractometer  data  sets
C     found in  the  litterature  show  parabolic  deviations  between
C     observed and calculated diffraction angles.
C
C     The following citations, however, should be emphasized....
C
C     'The  paramount  importance  of  resolution  for  indexing  work
C      explains the high  success  rate  for  focussing  camera  data,
C      especially from Guinier-Hagg instruments, whose resolution  can
C      omly be described as  superb. It is  rather  less  common ( and
C      considerably more expensive) to obtain as good resolution  with
C      diffractometer data.'
C
C     'Powder indexing is not like  structure  analysis,  which  works 
C      well on good data, and will usually get by on poor  data  given
C      a  little  more  time  and  attention.  Powder  indexing  works
C      beautifully on good data, but with poor  data it  will  usually     
C      not work at all'
C
C
C     Ref: Data accuracy for powder indexing.Shirley,R.NBS Spec. Publ.
C         567 (1980)  P.370 and P.362 respectively.
C
C     WARNING!
C     A zero point error is much more serious than statistical  errors
C     of the same magnitude.
C
C     Sigma(Two theta) should be less than 0.02 deg.
C
C
C
C                *******************************************
C                * DO NOT WASTE COMPUTER TIME ON BAD DATA. *
C                *******************************************
C
C     An indexing algorithm cannot be  statet  rigorously  because  of 
C     the unpredictable  distribution  of  unobserved  lines  and  the
C     errors of  measurements. Therefore, it is expected that  various
C     methods may be useful for various powder patterns. For  example,
C     a multitude of non-systematic extinctions  may  not  appreciably
C     affect the power of trial-and-error methods.  
C
C     The least-squares refinement of the unit cell dimensions  should
C     normally not be considered as the ultimate refinement. The  main
C     purpose of this program is to FIND the unit  cell.  The  program
C     PIRUM (version 930101) may be  used  for  ultimate  refinements. 
C     PIRUM (version 930101) is a dialouge version of  the  old  PIRUM
C     ( cf. ref. /Refinement of unit cell/ given  above. )  Extinction
C     conditions, Hess weights and max.  accepted  deviations  between
C     observed and calculated 2theta in degrees are normally  used  in
C     version 930101 of PIRUM. In old PIRUM versions, parameters  like
C     D1, D2, and SSQTL (See keyword list below) were used.
C     (cf. also the NBS*AIDS83 program. PIRUM is designed to  be  more
C     user-friendly, however.)
C     
C     A limited number of nonsense cells may be printed on the  output
C     file. You should look for max. De Wolff figure of merit ( not F-
C     index) and min. number of unindexed lines.
C
C     WARNING. You should not accept unindexed lines  unless  you  are 
C     able to explain them. On the other hand, you should not  put  in
C     uncertain (doubtful) lines in this program. They may  be  tested
C     later by a refinement program (ex. PIRUM).    
C
C
C
C
C     I N P U T   D A T A
C
C
C     LINE ONE.          TITLE  Any text in col.2-80
C
C
C     LINE SET TWO.      Format(F16.6,3X,A4)
C                        SQ (=Sine square theta) in  the  field  F16.6 
C                        and intensity information in  the  A4  field.
C                        The intensity in the A4  field  is  optional.
C                        It is never used by the program. It  is  also
C                        possible to use other types of input data  in
C                        the F16.6 field. (Avoid col.1).  See  keyword
C                        CHOICE below.
C                        The SQ data must be given in order,  starting
C                        with the low order lines.Generally the  first
C                        20-30 lines should be used. Remainging  lines
C                        (if any) may be used in later  final  refine-
C                        ments. (Program PIRUM).
C
C
C     STOP LINE FOR LINE SET TWO IS A BLANK LINE (OR A NEGATIVE SQ)
C
C
C     LINE SET THREE.    GENERAL INSTRUCTIONS.
C
C     All parameters in line set three have preset values.
C     A preset value is denoted 'NORMAL VALUE 'below.
C     Any 'NORMAL VALUE' may be changed in the following way:
C
C        KEYWORD1=VALUE1, KEYWORD2 = VALUE2,
C        KEYWORD3=VALUE3,   .......,    END* 
C
C     1. The keywords are listed below
C     2. You must not forget =
C     3. The value may be given in  free  format ( integer or real ).
C     4. You must not forget ,
C
C     You may use arbitrary positions on the lines.
C     All blanks are irrelevant.
C     The number of lines is arbitrary. You may give one or more
C     parameters on each line.
C    
C     Line set three must end with the keyword  END*  (OBS. asterisk)
C
C
C
C     S T R A T E G Y  Obs. For TREOR90 the  automatic  procedure  by
C     using a negative VOL parameter should normally be used. If  VOL
C     is given a positive value, the program  will  not  differ  much 
C     from earlier program versions. See the comments on the  top  of
C     this list. Then (if VOL=negative value) only parameters such as
C     MERIT,NIX, IDIV and in exeptional cases D1, SSQTL and/or D2 may
C     be changed if indexing  is  not  successful. Usually  the  main
C     problem, however, is the  quality  of  your  diffraction  data.  
C     Therefore, if the  first  run  does  not  give  a  satisfactory
C     solution, it may be recommended to increse D1 and D2 to  0.0003
C     and 0.0005, respectively.
C
C     
C     If you are not using the normal TREOR90 procedure(i.e. negative 
C     VOL) the standard procedure is to  start  with  the  high  sym-
C     metries: cubic, tetragonal, hexagonal and orthorhombic ( in one
C     run). Next the monoclinic symmetry may be tried. More than  one 
C     job may be needed..successively increasing the number  of  base
C     line sets, and cell volume (See keywords: VOL, CEM and MONOSET)
C
C     If formula weight and density are known, they may be used. (See
C     keywords: DENS, EDENS and MOLW). The CPU-time needed will  then
C     usually be strongly reduced. (Unfortunately  they  are  usually
C     not known and therefore they have not been used very much.)
C
C
C
C     LINE SET THREE EXAMPLES:   (TREOR, not normal TREOR90 examples)
C
C     EXAMPLE 1.Next line (except C in col.1) represents a line set 3
C     END*
C
C     Cubic, tetragonal, hexagonal and  orthorhombic  symmetries  are
C     tried. It may be recommended to try a smaller VOL limit even if
C     a solution with acceptable figure of merit has  been  obtained.
C     Sometimes it is difficult to find the necessary transformations
C     between a high symmetry unit cell of too large  dimensions  and
C     the primitive one. 
C
C
C     EXAMPLE 2. Next two line is a line set 3.
C     KS=0,THS=0,OS1=0,
C     CEM=20, V O L = 1000 , MONO=130,END*
C
C     This is an example of a first monoclinic  trial. ( See  keyword
C     MONO). Note that it is irrelevant if  you  give  'CEM=20.0'  or
C     'CEM=20' etc.
C 
C 
C     EXAMPLE 3. Next.....etc.
C     KS=0,THS=0,OS1=0,
C     CEM=20, VOL=1500, MONO=130, END*
C
C     If example 2 is unsuccessful you may increase the VOL parameter
C     to 500
C
C
C     EXAMPLE 4. Next.....etc.
C     KS=0,THS=0,OS1=0,CEM=20,
C     MONOSET=7,LIST=1,
C     DENS=3.123,EDENS=0.2,MOLW=234,
C     END*
C
C     If you have any possibility  to  put  in  density  and  formula
C     weight, the CPU-time will be much reduced.  This  may  also  be
C     tried if you expect that the lattice contains a  dominant  zone
C     i.e. if in a test run you get a large  number  of  trial  cells
C     when using the keyword SHORT=1. 
C
C
C
C     EXAMPLE 5. Next....etc.
C     CEM=20,VOL=700,TRIC=1,MERIT=20,END*
C
C     This is a triclinic test ( OBS. time-consuming) ( See.  keyword
C     TRIC). A de Wolff figure merit of 20 may (sometimes) be  needed
C     for a triclinic cell
C     
C
C
C
C     The examples given above illustrate a  step-wise  strategy  for
C     indexing. However, the VOL parameter may be estimated from  the
C     D-value of the 20th line. (cf. keyword TRIC)
C     The normal TREOR90 procedure (a negative  VOL may be more time-
C     consuming, but should more safely lead to a solution)
C
C     WARNING. If the unit cell  has  a  small  volume,  for  example     
C              250 A**3 and VOL=2000 is used,  the  correct  solution 
C              may be lost in the trial process. The reason is that a
C              large number of  large  trial  cells  may  erroneously
C              index more lines than the correct cell.
C              The problem is less severe in TREOR90  as  a  negative 
C              VOL parameter will cause the program to test ( for all 
C              but the triclinic symmetry) half the maximum volume in   
C              a first step.
C
C     WARNING. Estimation of the unit cell volume from the  relations
C              VOL(monoclinic cell)= 20*D(20)**3  where D(20)= the D-
C              value for line number 20, and VOL(orthorhombic) =
C              31*D(20)**3 are much less reliable than the correspon-
C              ding relation for the triclinic symmetry.
C                         VOL(triclinic)=13.39*D(20)**3
C              Triclinic structures have no  systematic  extinctions!
C              For structures containing atoms with large differences 
C              in scattering  factors ( eg. metal-organic structures)
C              the general rule may fail also in a triclinic case.         
C              Ref: Smith,G.S. J Appl. Crystallogr. 10 (1977) 252
C
C
C     It is usually easy to put in a known ( or expected ) cell  edge
C     into the program. Example: A monoclinic trial with the restric-
C     tion that one cell axis is X.XX A. Add this D-value in line set
C     two. Suppose it will be line number 2.  Then  set MH2=1, MK2=1,
C     ML2=0 and MS2=1. Then the line will be used as A-axis  or ( the
C     unique) B-axis in the monoclinic test.
C     Conclusion: It is usually easy to put in  prior  knowledge  and 
C     constraints -for  example  density-  into  the  program. ( This
C     statement is made because  of  some  misunderstandings  in  the
C     literature.)
C
C
C
C
C     H O W    T O   I N T E R P R E T  T H E   O U T P U T.
C 
C     As in all good detective stories, the solution of  the  problem
C     will usually be given on the last page.....
C     i.e. the output list will be interrupted  as  soon  as  a  unit
C     cell that will satisfy the criteria set  by  the  keywords  NIX
C     and MERIT are fullfilled. The main  rule  is  that if  all  the
C     first 20 lines are indexed and the De  Wolff  figure  of  merit
C     M(20) is greater than  9,  then  the  indexing  problem  is  in
C     principle solved. This does not mean that the cell is  reduced,
C     that a cell axis may not be double etc.,
C
C
C
C     UNIT CELLS OBTAINED BY THE PROGRAM SHOULD BE CAREFULLY CHECKED
C
C     A. If M(20) is less than 10 or more than one line is  unindexed
C        within the 20 first observed lines the solution is  probably
C        meaningless. Is any low-order line wrong ?
C     B. Check for common factors in the quadratic forms.
C        Example: A teragonal pattern may have H*H + K*K = 5*N
C        i.e. the A-axis is 2.3607 ( square root of 5) times  shorter
C        than given on the output list.
C        Example: If all H, K or L are even, the  corresponding  cell
C        axis should be divided by 2.
C     C. If the unit cell obtained is centered,  derive  a  primitive
C        cell. ( Run program MODCELL or a corresponding NBS  program)
C     D. Reduce the primitive cell and derive the conventional  cell.
C        (Run program REDUCT or a corresponding NBS program)
C     E. Hexagonal and tetragonal  cells  are  sometimes  indexed  as 
C        orthorhombic. Example: A=B*1.7321 i.e. a possible  hexagonal
C        cell.
C     F. Check for geometrical ambiguities. See reference  above.  It
C        is also strongly recommended to chech cubic, tetragonal  and
C        hexagonal solutions by an orthorhombic test.  Put  KS=0  and
C        THS=0 and re-run the problem.
C        There are two reasons for this procedure....
C        1. It may help you to identify geometrical ambiguities.
C        2. It has been found that sometimes very small  orthorhombic
C           unit cells can be indexed  in  an  acceptable  way ( i.e.
C           fullfill the De Wolff criteria) by a larger unit cell  of
C           higher symmetry. Although the unit  cells  are  sometimes
C           related to each other, the relations are often  difficult
C           to detect, and therefore it is often  convenient  to  let
C           the program derive both solutions.
C     G. The De Wolff figure of merits are derived from  the  assump-
C        tion that no systematic extinctions  are  present  and  that
C        all lines are indexed. A high figure of merit has no meaning
C        unless all lines are indexed.  The De Wolff figure of  merit
C        will increase in the  final  refinement  made  with  program
C        PIRUM, where the systematic extinctions can  be  taken  into
C        account.
C     H. If possible, use the density and  formula  weight  to  check 
C        that the unit cell contains an integral  number  of  formula
C        units.
C     I. If a cell axis is more than 20 A....be suspicious!
C        It has been found that the De  Wolff  figure  of  merit  may
C        fail in such cases. (Require M(20) > 20)
C     J. If one cell edge is much shorter than the others..........be
C        suspicious! It may be a dominant zone  problem  and  the  De
C        Wolff test may fail. (This problem is usually not severe  in 
C        TREOR90, where short  axis  tests  are  made  prior  to  the
C        general tests.)
C     K. If a table starts with...NOT REFINED UNIT CELL...
C        two parameters are probably  almost identical ( the symmetry
C        may be higher) and the trial cell  parameters  are  used  to 
C        print the list.
C     L. If no satisfactory solution is found ( See the keywords  NIX
C        and MERIT), the program may end  with  a  small  table  con-
C        taining a difference analysis. The program is  described  in
C        Z. Kristallogr.120 (1964) p.381-382 (Werner,P.-E.)  where it
C        is named I1. The  most  interesting  differences  are  those 
C        that have high multiplicities  (on the top of the list)  and 
C        are not too small (to the right of the list). In the present
C        state of the program, the difference table  is  usually  not
C        needed. 
C     M. Why not solve the crystal structure from your powder  data ?
C        This is the ultimate way to prove the unit cell!
C
C
C
C
C
C
C
C     K E Y W O R D    L I S T
C
C     KEYWORD. NORMAL    COMMENT.
C              VALUE.
C
C
C     KH      =4         Max H for cubic base line.
C     KK      =4         Max K for cubic base line.
C     KL      =4         Max L for cubic base line.
C
C                        OBS. The program will only generate 
C                        H greater than or equal to K and
C                        K greater than or equal to L for
C                        this line.
C
C     KS      =6         Max H+K+L for this line.
C
C                        OBS. If KS=0 cubic test omitted.
C
C                        OBS. The  cubic base lines are (1) and (2).
C
C                        * * * * * * * * * * * * * * * * * * * * * * * * * * *
C
C     THH     =4         Max H for tetragonal and hexagonal base lines.
C     THK     =4         Max K for tetragonal and hexagonal base lines.
C     THL     =4         Max L for tetragonal and hexagonal base lines.
C
C                        OBS. The program will only generate
C                        H greater than or equal to K for these lines.
C
C     THS     =4         Max H+K+L for these lines.
C
C                        OBS. If THS=0 tetragonal and hexagonal tests
C                             omitted.
C
C                        OBS. The tetragonal and hexagonal base lines 
C                             are (1,2),(1,3) and (2,3)
C
C                        * * * * * * * * * * * * * * * * * * * * * * * * * * *
C
C     OH1     =2         Max H for the first orthorhombic base line.
C     OK1     =2         Max K for the first orthorhombic base line.
C     OL1     =2         Max L for the first orthorhombic base line.
C
C                        OBS. The program will only generate 
C                             H greater than or equal to K, and
C                             K greater than or equal to L for this line.
C                             This is also valid if the SELECT parameter
C                             is used. (See below).
C
C     OS1     =3         Max H+K+L for this line.
C
C                        OBS. If OS1=0 orthorhombic test omitted.
C
C     OH2     =2         Max H for the second orthorhombic base line.
C     OK2     =2         Max K for the second orthorhombic base line.
C     OL2     =2         Max L for the second orthorhombic base line.
C     OS2     =4         Max H+K+L for this line.
C
C     OH3     =2         Max H for the third orthorhombic base line.
C     OK3     =2         Max K for the third orthorhombic base line.
C     OL3     =2         Max L for the third orthorhombic base line.
C     OS3     =4         Max H+K+L for this line.
C
C                        OBS. The orthorhombic base lines are
C                        (1,2,3) (1,2,4) (1,2,5) (1,3,4) (2,3,4) and (1,2,6)
C                        if SELECT0=0 (See SELECT below)
C
C                        * * * * * * * * * * * * * * * * * * * * * * * * * * *
C
C     MH1     =2         Max Abs(H) for the first monoclinic base line.
C     MK1     =2         Max K for the first monoclinic base line.
C     ML1     =2         Max L for the first monoclinic base line.
C
C                        OBS. The program will only generate
C                             H greater than or equal to L for this line.
C                             EQ. TO L FOR THIS LINE.
C                             This is also valid if SELECT is used.
C                             (See SELECT below)
C
C     MS1     =2         Max Abs(H)+K+L for this line
C                        The normal (and fast) way to test an expected cell
C                        axis is to put it in as SQ number one (in card set
C                        two) and set MH1=1, MK1=1, ML1=0 and MS1=1    
C
C     MH2     =2         Max Abs(H) for the second monoclinic base line.
C     MK2     =2         Max K for the second monoclinic base line.
C     ML2     =2         Max L for the second monoclinic base line.
C     MS2     =3         Max Abs(H)+K+L for this line.
C
C     MH3     =2         Max Abs(H) for the third monoclinic base line.
C     MK3     =2         Max K for the third monoclinic base line.
C     ML3     =2         Max L for the third monoclinic base line.
C     MS3     =3         Max Abs(H)+K+L for this line.
C
C     MH4     =2         Max Abs(H) for the fourth monoclinic base line.
C     MK4     =2         Max K for the fourth monoclinic base line.
C     ML4     =2         Max L for the fourth monoclinic base line.
C     MS4     =4         Max Abs(H)+K+L for this line.
C
C                        OBS. The monoclinic base lines are
C                        (1,2,3,4) (1,2,3,5) and (1,2,4,5)
C                        If SELECT is less than 6. (See SELECT below)
C
C
C     MONOSET =0         This parameter makes it possible to use more than 3
C                        base line sets in the monoclinic trials.
C                        If MONOSET is:
C                        Greater than 3, base line set (1,3,4,5) will be used
C                        Greater than 4, base line set (1,2,3,6) will be used
C                        Greater than 5, base line set (2,3,4,5) will be used
C                        Greater than 6, base line set (1,2,3,7) will be used
C                        Thus max 7 base line sets can be used.
C     MONOGAM=1          The best 5 trial parameter sets stored (See IQ)
C                        for each base line set will be refined before next
C                        base line set is tested.
C
C                        If MONOGAM=0 all base line sets are tried before
C                        any refinement is made.
C
C                        MONOGAM is only used in monoclinic tests.
C
C                        It is recommended to use MONOGAM=1 because a refined
C                        cell parameter set is always tested for the stop
C                        limits NIX and MERIT. Thus CPU-time may be saved.
C
C     MONO    =0         Max beta angle allowed in a cell.
C                        OBS. No monoclinic test if MONO=0
C                        (See also SHORT)
C
C     SHORT   =1         Short axis test.
C                        The parameter is only used for monoclinic tests.
C                        The first six lines are tested for the occurrence
C                        of a common zero index in the six first lines.
C                        If SHORT=0 no short axis test.
C                        If you want to make this test without repeating
C                        other monoclinic tests, you may give MONO a
C                        negative sign.
C
C
C                        * * * * * * * * * * * * * * * * * * * * * * * * * * *
C
C     USE     =19       -or equal to the number of input lines if there are
C                        less than 19 lines,
C                       -or equal to the number of lines with sine square
C                        thetas less than 0.327
C                       -USE is the number of lines used in the trial-indexing
C                        part of the calculations.
C
C                        OBS. Max USE=20
C
C                        OBS. If you want to change USE, you should also
C                        change IQ. (See IQ).
C
C     IQ      =USE-3     The number of indexablef lines required in the trial-
C                        indexing procedure if the cell should be stored for
C                        ev. least-squares refinement.
C                        These reciprocal cell parameters are printed if 
C                        LIST=1
C
C     LIST    =0         See IQ above.
C
C     SELECT  =0         If SELECT is non zero the orthorhombic base lines
C                        are (SELECT,1,2) (SELECT,1,3) and (SELECT,2,3)
C
C                        If SELECT is greater than 5 the monoclinic base lines
C                        are (SELECT,1,2,3) (SELECT,1,2,4) and (SELECT,1,3,4)
C
C     MERIT   =10        The De Wolff figure of merit required as stop limit.
C                        Ref:   De Wolff,P.M.   J. Appl. Crystallogr.
C                        1 (1968) 108-113
C                        ( For cubic, tetragonal and hexagonal symmetries
C                        are the different quadratic forms as given in
C                        Int. Tabl. of X-Ray Crystallogr. (1968) Vol.2
C                        p.109-145 used in the calculation of the number of
C                        theoretical lines.)
C        
C                        OBS. The figure of merit calculations are not
C                        strictly valid unless all 20 first lines are indexed.
C
C
C     NIX     =1         If a cell after least squares refinemnet has a figure
C                        of merit equal to or greater than MERIT and the
C                        number of not indexable lines among the USE first
C                        lines is less than or equal to NIX, the calculations
C                        are stopped.
C
C                        OBS. Otherwise he calculations will end with a
C                             difference analysis (Program I1.  Werner,P.-E.
C                             Z.Kristallogr. 120 (1964) 375-378)
C
C     IDIV    =1         The 7 first lines are adjusted by (eventually
C                        occurring) higher order lines.
C                        If IDIV=0 no corrections.
C                        Usually the default value 1 is o.k. There are
C                        exeptions, however.   If indexing is not
C                        successful, you may try IDIV=0
C
C     WAVE    =1.5405981 Wave length. (in Angstroem)
C                        As a rule one should not change WAVE
C                        If D-values are used in the input data file (See
C                        CHOICE=4) one can always pretend that WAVE was
C                        1.5405981 A. WAVE is then a formal parameter only
C                        related to D1, SSQTL and D2 (See below).
C
C     VOL     =2000      Max cell volume (in Angstroem**3)
C                        A new option available in TREOR90 is to give a
C                        negative value of VOL, ex. VOL=-2000. 
C                        See comments number 16 on the top of this list.
C                     
C     CEM     =25        Max cell edge (in Angstroem)
C                        The CPU-time is strongly dependent on VOL and CEM
C
C     D1      =0.0002    See D2 below.
C
C     SSQTL   =0.05      See D2 below.
C
C     D2      =0.0004    A line is regarded as indexed if..
C                        sine square theta is less than SSQTL and
C                        Abs(sine square theta observed minus sine square
C                        theta calculated) is less than D1 or...
C                        if sine square theta is greater than SSQTL and
C                        the corresponding difference is less than D2.
C
C                        OBS. D1, SSQTL and D2 are used in the trial indexing
C                             part as well as in the least squares refinements
C                        OBS. D1, SSQTL and D2 are dependent on WAVE
C                        OBS. D2 is also used in the difference analysis.
C
C
C     CHOICE  =0         Indicator defining SQ on card set two..
C                        CHOICE=0   SQ=Sine square theta
C                              =1   SQ=1/(D*D)    (D-spaceing in Angstroem)
C                              =2   SQ=Theta      (Theta=Bragg angle in deg.)
C                              =3   SQ=2*Theta
C                              =4   SQ=D
C
C     DENS    =0         Density. (DENS=0 density not used.)
C                        If only an integral number of molecules in the unit
C                        cell is accepted DENS, EDENS and MOLW may be used.
C                        (On tour own responsibility)
C                        DENS = density in gram per cm**3
C
C     EDENS   =0         Not used unless DENS equals non zero.
C                        EDENS= Max deviation in DENS.
C                        OBS. DENS and EDENS are used in trial calculations
C                        i.e. they are used on non refined unit cells.
C                        Therefore, do not use too small EDENS
C                        
C     MOLW    =0         Not used unless DENS ( and EDENS ) are non zero.
C                        Mol. weight in A.U. (OBS. Crystal water included.)
C                        It is not recommended to use DENS, EDENS and MOLW
C                        in tests of orthorhombic and higher symmetries.
C
C
C     TRIC     =0        No triclinic test. 
C                        If TRIC=1 all higher symmetry tests are omitted and
C                        a triclinic test is made.
C                        It is presupposed that all higher symmetries have
C                        been tried in earlier runs.
C                        Although it is in principle possible to index any
C                        pattern as triclinic, the indexing algorithm used
C                        here is not effective for higher symmetries.
C                        OBS. See comment 7 on the top of this list.
C                        
C                      
C                        
C
C     END*               This keyword denotes the end of the parameter list.
C                        (i.e. end of card set three)
C
C
C
C
C     C O M M E N T S   F O R   T H E   P R O G R A M M E R
C
C
C     THE FILES ARE OPENED IN THE MAIN PROGRAM (THE FIRST PROG). 
C     
C     THE LOGICAL UNITS ARE..
C     NUIT=9  THE CONDENSED OUTPUT FILE.
C     IIN=8   THE DATA INPUT FILE.
C     IOUT=7  THE OUTPUT FILE.
C     NDISP=6 OUTPUT (ON DISPLAY) OF TRIAL PARAMETERS IF KEYWORD LIST=1
C             (SEE KEYWORDS IQ AND LIST)
C     LKEY=5  KEY-BOARD.
C     THE LOGICAL UNIT NUMBERS 5,6,7,8 AND 9 ARE GIVEN IN THE MAIN PROGRAM
C     AND MAY BE CHANGED FOR YOUR COMPUTER. THEY NEED NOT BE CHANGED IN
C     ANY OTHER PLACE OF THE PROGRAM, HOWEVER.
C
C     IF YOU ARE USING A VECTOR PROCESSOR THE VECTORIZED VERSION
C     OF THE SUBROUTINES ORTAL, MAEG AND COUNT SHOULD BE USED.
C     A SUBROUTINE NAMED HKLP SHOULD ALSO BE INCLUDED AND CALLED
C     ONCE FROM SUBR. PWINL
C 
C
C     THE PROGRAM IS MAINLY WRITTEN IN FORTRAN (II) AND (IV), BUT
C     FORTRAN 77 HAS BEEN USED TO SOME EXTENT. (SEE FOR EXAMPLE SUBROUTINE
C     TWODIM.)-IT IS THE INTENTION, HOWEVER, THAT IT SHOULD NOT BE
C     DIFFICULT TO REWRITE THE FORTRAN 77 STATEMENTS IF ONLY FORTRAN(IV)
C     IS AVAILABLE. 
C
C     VERSION 4 OF THE PROGRAM HAS BEEN DEVELOPED AT
C     STOCKHOLM UNIVERSITY USING A VAX 11/750 COMPUTER.
C     VERSION 5 WAS DEVELOPED FOR CONVEX 210, VAX 11/750 AND IBM PC/AT.
C     VERSION TREOR90 IS WRITTEN FOR CONVEX 210. A NON-VECTORIZED
C     VERSION IS ALSO AVAILABLE. TRICLINIC TESTS
C     MAY BE VERY TIMECONSUMING ON A VAX, HOWEVER. 
C
C     CALLS FROM THE MAIN PROGRAM ARE TO...
C     PWINL.....THE DATA INPUT ROUTINE.
C     TREOB.....THE TRIAL MODULE (THE MOST TIME-CONSUMING PART).
C     TREOC.....PROG. FOR DIFFERENCE ANALYSIS AND ORGANISATION FOR TREOD.
C     TREOD.....LEAST SQUARES REFINEMENTS OF THE BEST TRIAL CELLS.
C     GET_CPU_TIME.....THIS SUBROUTINE MAY BE OMITTED. THEN THE CALLS
C                      FROM THE MAIN PROGRAM MUST BE SKIPPED. THE
C                      SUBROUTINE IS MACHINE DEPENDENT. NO OTHER
C                      PART OF THE PROGRAM IS MACHINE DEPENDENT.
C     ON CONVEX THE DTIME ROUTINE IS USED.
C
C
C
C       BELOW IS A LIST OF THE COMMAND FILE USED FOR
C       THE VAX 11/750 AVAILABLE AT THE ARRHENIUS LABORATORY,
C       UNIVERSITY OF STOCKHOLM, SWEDEN.
C
C
$INQUIRE/P  TREDAT "TREOR INPUT DATA FILE"
$INQUIRE/P  LIST  "OUTPUT FILE"
$INQUIRE/P  COND "CONDENSED OUTPUT FILE" 
$INQUIRE/P TYPE "EXECUTE (E) OR BATCH (B)"
$IF TYPE .EQS. "B" THEN GOTO BATCH
$IF TYPE .EQS. "E" THEN GOTO START
$EXIT
$!
$START:
$ASSIGN 'LIST' LIST
$ASSIGN 'TREDAT' TREDAT
$ASSIGN 'COND' COND
$ON CONTROL_Y THEN CONTINUE
$ASSIGN/USER_MODE SYS$COMMAND: SYS$INPUT
$RUN TREOR
$DEASSIGN LIST
$DEASSIGN TREDAT
$DEASSIGN COND
$EXIT
$!
$BATCH:
$INQUIRE/P JOBNAME "JOB NAME"
$OPEN/WRITE JOB TREORJOB.TMP
$WRITE  JOB  "$SET NOVERIFY"
$WRITE  JOB  "$SET DEFAULT ''F$DIRECTORY()'"
$WRITE  JOB  "$ASSIGN ''LIST'  LIST"
$WRITE  JOB  "$ASSIGN ''TREDAT' TREDAT"
$WRITE  JOB  "$ASSIGN ''COND' COND" 
$WRITE  JOB  "$RUN TREOR
$WRITE  JOB  "$DELETE/LOG *.TMP;*
$WRITE  JOB  "$EXIT"
$CLOSE  JOB
$SUBMIT/NOTIFY/NAME='JOBNAME'/QUEUE=SYS$BATCH TREORJOB.TMP
 

E N D      O F      P R O G R A M       I N S T R U C T I O N S
 

T E S T    E X A M P L E S (USING TREOR VERSION 4.)
NO CHANGES IN THE INPUT DATA ARE NEEDED FOR VERSION 5.




EXAMPLE 1. INPUT DATA..

  NBS 25 SEC.17 P.77  SR2CR2O7
 7.91
 7.238
 5.601
 4.739
 4.423
 4.070
 3.538
 3.474
 3.443
 3.315
 3.040
 2.950
 2.931
 2.836
 2.796
 2.751
 2.673
 2.636
 2.609
 2.596
 2.503
 2.420
 2.413
 2.357
 2.305
 
 CHOICE=4,
 END*

END OF INPUT DATA.
COMMENT. THE FIRST LINES GIVEN BY NBS ARE 7.91, 7.24, 5.601, 4.739,
         4.070, 3.955, 3.619 ETC.
         ACCORDING TO THE RULE GIVEN IN THE TREOR COMMENT LIST (SEE.
         SECTION..INPUT DATA...LINE SET TWO)
         THE LINES 3.955 (=7.91/2) AND 3.619 (=7.238/2) ARE OMITTED
         IN THE TREOR RUN. THE LINE 7.24 IS ADJUSTED TO 7.238.


THE FOLLOWING IS THE OUTPUT LIST FROM TREOR....

                    TREOR (4)- 84 10 02
  NBS 25 SEC.17 P.77  SR2CR2O7
        7.910000
        7.238000
        5.601000
        4.739000
        4.423000
        4.070000
        3.538000
        3.474000
        3.443000
        3.315000
        3.040000
        2.950000
        2.931000
        2.836000
        2.796000
        2.751000
        2.673000
        2.636000
        2.609000
        2.596000
        2.503000
        2.420000
        2.413000
        2.357000
        2.305000
 STOP LIMITS
 FIGURE OF MERIT REQUIRED=   10 MAX NUMBER OF UNINDEXED LINES=    1
 THE 7 FIRST LINES ADJUSTED BY THEIR HIGHER ORDERS
 CUBIC,TETRAGONAL,HEXAGONAL AND ORTHOROMBIC SYMMETRY
 MAX CELL EDGE= 25.0 MAX CELL VOLUME=    2000.0
 D1=  0.000200 SSQTL=  0.050000 D2=  0.000400 WAVE=  1.540598
 NUMBER OF TEST LINES=   19 IQ REQUIRED=   16
 CUBIC TEST
 SELECTED BASE LINES (1) (2)
 BASE LINE ONE.(HKL)-MAX=    4    4    4 MAX H+K+L=    6
 TETRAGONAL TEST
 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
 K= 19 XY=   0.00474   0.00658



 CYCLE RESULTS


  0.004739  0.006598  0.000000  0.000000  0.000000  0.000000
  0.004739  0.006598  0.000000  0.000000  0.000000  0.000000
  0.004739  0.006598  0.000000  0.000000  0.000000  0.000000


 NUMBER OF SINGLE INDEXED LINES=   21 TOTAL NUMBER OF LINES=   25
  NUMBER OF SINGLE INDEXED LINES =   21
   TOTAL NUMBER OF LINES =   25
   A = 11.189680  0.001176 A   ALFA = 90.000000  0.000000 DEG
   B = 11.189680  0.001176 A   BETA = 90.000000  0.000000 DEG
   C =  9.482903  0.002338 A  GAMMA = 90.000000  0.000000 DEG
   UNIT CELL VOLUME =   1187.34 A**3
    H   K   L SST-OBS  SST-CALC   DELTA   2TH-OBS 2TH-CALC D-OBS   FREE PARAM.
    1   1   0 0.009488 0.009478  0.000010  11.180  11.174  7.9080
    1   0   1 0.011323 0.011337 -0.000014  12.217  12.225  7.2390
    2   0   0 0.018975 0.018956  0.000019  15.835  15.827  5.5920
    0   0   2 0.026421 0.026393  0.000027  18.709  18.699  4.7390
    2   1   1 0.030331 0.030293  0.000038  20.059  20.047  4.4230
    1   1   2 0.035820 0.035871 -0.000051  21.820  21.835  4.0700
    3   1   0 0.047403 0.047390  0.000013  25.150  25.147  3.5380
    3   0   1 0.049165 0.049249 -0.000084  25.622  25.644  3.4740
    2   1   2 0.050055 0.050088 -0.000034  25.856  25.865  3.4430
    3   1   1 0.053995 0.053988  0.000007  26.873  26.871  3.3150
    1   0   3 0.064205 0.064124  0.000081  29.356  29.337  3.0400
    2   2   2          0.064305                    29.379
    3   2   1 0.068183 0.068205 -0.000022  30.273  30.278  2.9500
    1   1   3          0.068863                    30.427
    3   0   2 0.069070 0.069044  0.000026  30.474  30.468  2.9310
    3   1   2 0.073775 0.073783 -0.000009  31.521  31.523  2.8360
    4   0   0 0.075900 0.075823  0.000077  31.984  31.967  2.7960
    2   0   3 0.078404 0.078341  0.000063  32.521  32.508  2.7510
    2   1   3 0.083046 0.083080 -0.000034  33.498  33.505  2.6730
    3   3   0 0.085394 0.085301  0.000093  33.982  33.963  2.6360
    4   1   1 0.087171 0.087161  0.000010  34.345  34.343  2.6090
    3   2   2 0.088046 0.088000  0.000046  34.522  34.513  2.5960
    4   2   0 0.094710 0.094779 -0.000069  35.847  35.861  2.5030
    4   2   1 0.101318 0.101378 -0.000059  37.121  37.132  2.4200
    3   0   3 0.101907 0.102036 -0.000129  37.233  37.257  2.4130
    4   0   2          0.102217                    37.291
    3   1   3 0.106807 0.106775  0.000032  38.151  38.145  2.3570
    4   1   2          0.106956                    38.179
    3   3   2 0.111680 0.111695 -0.000014  39.046  39.049  2.3050
 NUMBER OF OBS. LINES =   25
 NUMBER OF CALC. LINES =   29
 M( 20)=  32  AV.EPS.= 0.0000378
 F 20 =  57.(0.009765,   36)
 M( 25)=  29  AV.EPS.= 0.0000424
 F 25 =  54.(0.010122,   46)
  M   CF. J.APPL.CRYST. 1(1968)108
  F  CF. J.APPL.CRYST. 12(1979)60
     0  LINES ARE UNINDEXED
 CHECK IF THERE IS ANY COMMON FACTOR IN THE QUADRATIC FORMS
 CHECK CONVERGENCE IN THE REFINEMENT (EV. USE PROGRAM PIRUM OR PURUM)
 END OF CALCULATIONS
 USED CPU-TIME=      3. SEC.
 
 END OF THE OUTPUT LIST.
 COMMENT. NOTE COMMENT F IN SECTION ..HOW TO INTERPRET THE OUTPUT..
          THE ORTHORHMBIC CHECK (KS=0 AND THS=0) IS NOT INCLUDED HERE.
          IF YOU RUN THE ORTHORHOMBIC TEST YOU WILL SEE THAT AN
          IDENTICAL SOLUTION IS FOUND. (A NON REFINEABLE ORTHORHOMBIC
          CELL WILL AUTOMATICALLY BE CONVERTED TO THE TETRAGONAL CELL)

 
 
 EXAMPLE 2.  INPUT DATA

 NBS.25 SEC.17 P.7  NH4B5O8*4H2O
 6.00
 5.67
 5.52
 4.951
 4.617
 4.427
 3.544
 3.383
 3.334
 3.271
 3.003
 2.926
 2.868
 2.834
 2.760
 2.680
 2.627
 2.586
 2.533
 2.479
 2.414
 2.367
 2.332
 2.317
 2.312

 CHOICE=4,
 END*

 END OF INPUT DATA.
 COMMENT. NOTE THAT IN ALL EXAMPLES THE 25 FIRST LINES (NOT MORE)
          ARE INCLUDED IN THE INPUT DATA FILE.
 THE FOLLOWING IS THE OUTPUT LIST FROM TREOR..
                    TREOR (4)- 84 10 02
 NBS.25 SEC.17 P.7  NH4B5O8*4H2O
        6.000000
        5.670000
        5.520000
        4.951000
        4.617000
        4.427000
        3.544000
        3.383000
        3.334000
        3.271000
        3.003000
        2.926000
        2.868000
        2.834000
        2.760000
        2.680000
        2.627000
        2.586000
        2.533000
        2.479000
        2.414000
        2.367000
        2.332000
        2.317000
        2.312000
 STOP LIMITS
 FIGURE OF MERIT REQUIRED=   10 MAX NUMBER OF UNINDEXED LINES=    1
 THE 7 FIRST LINES ADJUSTED BY THEIR HIGHER ORDERS
 CUBIC,TETRAGONAL,HEXAGONAL AND ORTHOROMBIC SYMMETRY
 MAX CELL EDGE= 25.0 MAX CELL VOLUME=    2000.0
 D1=  0.000200 SSQTL=  0.050000 D2=  0.000400 WAVE=  1.540598
 NUMBER OF TEST LINES=   19 IQ REQUIRED=   16
 CUBIC TEST
 SELECTED BASE LINES (1) (2)
 BASE LINE ONE.(HKL)-MAX=    4    4    4 MAX H+K+L=    6
 TETRAGONAL TEST
 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
 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
 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
 K= 19 XYZ=   0.00462   0.00487   0.00696



 CYCLE RESULTS


  0.004620  0.004876  0.006953  0.000000  0.000000  0.000000
  0.004621  0.004876  0.006955  0.000000  0.000000  0.000000
  0.004620  0.004876  0.006956  0.000000  0.000000  0.000000


 NUMBER OF SINGLE INDEXED LINES=   21 TOTAL NUMBER OF LINES=   25
  NUMBER OF SINGLE INDEXED LINES =   21
   TOTAL NUMBER OF LINES =   25
   A = 11.333113  0.003438 A   ALFA = 90.000000  0.000000 DEG
   B = 11.031460  0.002297 A   BETA = 90.000000  0.000000 DEG
   C =  9.236147  0.003381 A  GAMMA = 90.000000  0.000000 DEG
   UNIT CELL VOLUME =   1154.71 A**3
    H   K   L SST-OBS  SST-CALC   DELTA   2TH-OBS 2TH-CALC D-OBS   FREE PARAM.
    1   1   1 0.016449 0.016451 -0.000002  14.738  14.738  6.0060
    2   0   0 0.018470 0.018479 -0.000009  15.622  15.626  5.6680
    0   2   0 0.019473 0.019504 -0.000030  16.043  16.056  5.5200
    1   2   0 0.024138 0.024123  0.000015  17.876  17.870  4.9580
    0   0   2 0.027751 0.027823 -0.000071  19.179  19.204  4.6240
    2   1   1 0.030276 0.030311 -0.000035  20.041  20.053  4.4270
    0   2   2 0.047242 0.047326 -0.000084  25.107  25.130  3.5440
    1   2   2 0.051846 0.051946 -0.000100  26.323  26.349  3.3830
    3   1   1 0.053381 0.053409 -0.000028  26.717  26.724  3.3340
    1   3   1 0.055457 0.055458 -0.000001  27.241  27.242  3.2710
    2   2   2 0.065797 0.065805 -0.000008  29.726  29.728  3.0030
    2   3   1 0.069306 0.069318 -0.000012  30.527  30.530  2.9260
    3   0   2          0.069400                    30.549
    1   1   3 0.072137 0.072096  0.000041  31.160  31.151  2.8680
    4   0   0 0.073879 0.073916 -0.000038  31.544  31.552  2.8340
    3   1   2          0.074276                    31.631
    0   4   0 0.077893 0.078014 -0.000121  32.412  32.438  2.7600
    1   4   0 0.082613 0.082634 -0.000021  33.408  33.412  2.6800
    4   1   1          0.085748                    34.055
    2   1   3 0.085980 0.085956  0.000025  34.102  34.097  2.6270
    3   2   2 0.088728 0.088904 -0.000176  34.660  34.695  2.5860
    3   3   1 0.092480 0.092416  0.000064  35.409  35.396  2.5330
    2   4   0 0.096553 0.096493  0.000060  36.206  36.195  2.4790
    4   0   2 0.101823 0.101739  0.000084  37.217  37.201  2.4140
    0   4   2 0.105906 0.105837  0.000070  37.984  37.971  2.3670
    3   1   3 0.109109 0.109055  0.000055  38.576  38.566  2.3320
    1   4   2 0.110527 0.110456  0.000070  38.836  38.823  2.3170
    1   3   3 0.111005 0.111103 -0.000098  38.923  38.941  2.3120
    0   0   4          0.111290                    38.975
 NUMBER OF OBS. LINES =   25
 NUMBER OF CALC. LINES =   29
 M( 20)=  16  AV.EPS.= 0.0000469
 F 20 =  27.(0.011589,   64)
 M( 25)=  14  AV.EPS.= 0.0000526
 F 25 =  29.(0.012058,   74)
  M   CF. J.APPL.CRYST. 1(1968)108
  F  CF. J.APPL.CRYST. 12(1979)60
     0  LINES ARE UNINDEXED
 CHECK IF THERE IS ANY COMMON FACTOR IN THE QUADRATIC FORMS
 CHECK CONVERGENCE IN THE REFINEMENT (EV. USE PROGRAM PIRUM OR PURUM)
 END OF CALCULATIONS
 USED CPU-TIME=     41. SEC.

 END OF THE OUTPUT LIST.
 COMMENT. NOTE THAT THE LINES 6.00, 5.67, 4.951, AND 4.617 ARE
          ADJUSTED BY THE PROGRAM BECAUSE HIGHER ORDER LINES ARE
          AVAILABLE FOR ALL THESE LINES.
          IF YOU WANT TO AVOID SUCH ADJUSTMENTS..GIVE IDIV=0..
          IN THE INPUT LIST.
 
 EXAMPLE 3.  INPUT DATA

 NBS.25 SEC.17 P.9  (NH4)2NI(SO4)2*6H2O
 7.19
 6.24
 5.98
 5.388
 5.248
 5.090
 4.397
 4.316
 4.243
 4.166
 4.147
 3.952
 3.757
 3.586
 3.466
 3.410
 3.376
 3.119
 3.037
 3.027
 2.943
 2.913
 2.903
 2.892
 2.853

 CHOICE=4,
 VOL=1000, CEM=20,
 KS=0,THS=0,OS1=0,
 MONO=130,
 END*
 
 END OF INPUT DATA.
 COMMENT. IT IS PRESUPPOSED THAT THE HIGH SYMMETRY TESTS
          (I.E. CHOICE=4,END* ) HAVE FAILED.
          THEN THIS IS THE NORMAL FIRST MONOCLINIC TEST.
 
 THE FOLLOWING IS THE OUTPUT LIST FROM TREOR..
 
                    TREOR (4)- 84 10 02
 NBS.25 SEC.17 P.9  (NH4)2NI(SO4)2*6H2O
        7.190000
        6.240000
        5.980000
        5.388000
        5.248000
        5.090000
        4.397000
        4.316000
        4.243000
        4.166000
        4.147000
        3.952000
        3.757000
        3.586000
        3.466000
        3.410000
        3.376000
        3.119000
        3.037000
        3.027000
        2.943000
        2.913000
        2.903000
        2.892000
        2.853000
 STOP LIMITS
 FIGURE OF MERIT REQUIRED=   10 MAX NUMBER OF UNINDEXED LINES=    1
 THE 7 FIRST LINES ADJUSTED BY THEIR HIGHER ORDERS
 CUBIC,TETRAGONAL,HEXAGONAL AND ORTHOROMBIC SYMMETRY
 MAX CELL EDGE= 20.0 MAX CELL VOLUME=    1000.0
 D1=  0.000200 SSQTL=  0.050000 D2=  0.000400 WAVE=  1.540598
 NUMBER OF TEST LINES=   19 IQ REQUIRED=   16
 CUBIC TEST
 SELECTED BASE LINES (1) (2)
 BASE LINE ONE.(HKL)-MAX=    4    4    4 MAX H+K+L=    0
 TETRAGONAL TEST
 SELECTED BASE LINES (1,2) (1,3) (2,3)
 BASE LINE ONE.(HKL)-MAX=    4    4    4 MAX H+K+L=    0
 BASE LINE TWO.(HKL)-MAX=    4    4    4 MAX H+K+L=    0
 HEXAGONAL TEST
 SELECTED BASE LINES (1,2) (1,3) (2,3)
 BASE LINE ONE.(HKL)-MAX=    4    4    4 MAX H+K+L=    0
 BASE LINE TWO.(HKL)-MAX=    4    4    4 MAX H+K+L=    0
 ORTHORHOMBIC TEST
 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=    0
 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 BETA ALLOWED=  130 DEG.
 (020)-SEARCH
 K= 19 XYZU=  0.007666  0.003812  0.016593  0.006526



 CYCLE RESULTS


  0.007675  0.003815  0.016637  0.006583  0.000000  0.000000
  0.007679  0.003814  0.016640  0.006579  0.000000  0.000000
  0.007679  0.003814  0.016640  0.006579  0.000000  0.000000


 NUMBER OF SINGLE INDEXED LINES=   20 TOTAL NUMBER OF LINES=   25
  NUMBER OF SINGLE INDEXED LINES =   20
   TOTAL NUMBER OF LINES =   25
   A =  9.188087  0.001842 A   ALFA = 90.000000  0.000000 DEG
   B = 12.472351  0.004108 A   BETA =106.917381  0.020982 DEG
   C =  6.241651  0.001464 A  GAMMA = 90.000000  0.000000 DEG
   UNIT CELL VOLUME =    684.32 A**3
    H   K   L SST-OBS  SST-CALC   DELTA   2TH-OBS 2TH-CALC D-OBS   FREE PARAM.
    1   1   0 0.011478 0.011493 -0.000015  12.300  12.309  7.1900
    0   2   0 0.015249 0.015257 -0.000009  14.187  14.191  6.2380
    0   0   1 0.016593 0.016640 -0.000047  14.802  14.823  5.9800
    0   1   1 0.020439 0.020454 -0.000015  16.439  16.445  5.3880
   -1   1   1 0.021544 0.021554 -0.000010  16.881  16.885  5.2480
    1   2   0 0.022903 0.022936 -0.000034  17.409  17.422  5.0900
    2   0   0 0.030691 0.030715 -0.000025  20.179  20.187  4.3970
    0   2   1 0.031853 0.031897 -0.000044  20.562  20.576  4.3160
   -1   2   1 0.032959 0.032997 -0.000039  20.920  20.932  4.2430
   -2   0   1 0.034189 0.034198 -0.000009  21.311  21.314  4.1660
    0   3   0          0.034329                    21.355
    2   1   0 0.034503 0.034530 -0.000027  21.410  21.418  4.1470
   -2   1   1 0.037991 0.038012 -0.000021  22.479  22.486  3.9520
    1   3   0 0.042037 0.042008  0.000029  23.663  23.654  3.7570
    2   2   0          0.045973                    24.762
    1   2   1 0.046142 0.046154 -0.000012  24.808  24.812  3.5860
   -2   2   1 0.049393 0.049455 -0.000063  25.682  25.698  3.4660
    0   3   1 0.051028 0.050969  0.000059  26.111  26.096  3.4100
   -1   3   1 0.052061 0.052069 -0.000008  26.379  26.381  3.3760
    0   4   0 0.060994 0.061030 -0.000036  28.597  28.605  3.1190
   -1   0   2          0.061080                    28.617
    2   1   1 0.064332 0.064326  0.000006  29.386  29.384  3.0370
   -1   1   2 0.064758 0.064895 -0.000137  29.485  29.517  3.0270
    2   3   0          0.065044                    29.552
   -2   3   1 0.068508 0.068527 -0.000020  30.347  30.351  2.9430
    1   4   0          0.068709                    30.392
   -3   1   1 0.069926 0.069828  0.000098  30.667  30.645  2.9130
    0   1   2 0.070408 0.070373  0.000035  30.775  30.767  2.9030
   -2   0   2 0.070945 0.070960 -0.000015  30.895  30.898  2.8920
    3   1   0 0.072898 0.072924 -0.000026  31.328  31.334  2.8530
 NUMBER OF OBS. LINES =   25
 NUMBER OF CALC. LINES =   30
 M( 20)=  36  AV.EPS.= 0.0000322
 F 20 =  73.(0.009822,   28)
 M( 25)=  28  AV.EPS.= 0.0000335
 F 25 =  67.(0.009592,   39)
  M   CF. J.APPL.CRYST. 1(1968)108
  F  CF. J.APPL.CRYST. 12(1979)60
     0  LINES ARE UNINDEXED
 CHECK IF THERE IS ANY COMMON FACTOR IN THE QUADRATIC FORMS
 CHECK CONVERGENCE IN THE REFINEMENT (EV. USE PROGRAM PIRUM OR PURUM)
 END OF CALCULATIONS
 NUMBER OF CELLS WITH  16 OR MORE INDEXABLE LINES
 IN MONOCLINIC (020)-TESTS    13 SOLUTIONS
 IN MONOCLINIC DOMINANT ZONE TESTS     0 SOLUTIONS
 IN MONOCLINIC GENERAL TESTS     0 SOLUTIONS
 IN TRICLINIC TESTS     0 SOLUTIONS
 USED CPU-TIME=     21. SEC.


 END OF THE OUTPUT LIST.
 COMMENT. NO GENERAL MONOCLINIC TESTS (OR SHORT AXIS TESTS) HAVE BEEN
          MADE AS THE SOLUTION WAS FOUND BY THE DEDUCTIVE (020)-FINDING
          ALGORITHM.
 
 EXAMPLE 4.  INPUT DATA..
 
 NBS.25 SEC.17 P.11 (NH4)2S2O3
 5.480
 5.093
 4.741
 4.553
 4.386
 4.257
 3.501
 3.469
 3.353
 3.248
 3.199
 3.046
 3.010
 2.925
 2.915
 2.785
 2.739
 2.629
 2.612
 2.582
 2.569
 2.547
 2.536
 2.500
 2.453

 CHOICE=4,
 VOL=1000, CEM=20,
 MONO=130,
 KS=0,THS=0,OS1=0,
 END*

 END OF INPUT DATA.
 COMMENT. CONDITIONS AS IN EXAMPLE 3 ABOVE.
 
 THE FOLLOWING IS THE OUTPUT LIST FROM TREOR..
 

                    TREOR (4)- 84 10 02
 NBS.25 SEC.17 P.11 (NH4)2S2O3
        5.480000
        5.093000
        4.741000
        4.553000
        4.386000
        4.257000
        3.501000
        3.469000
        3.353000
        3.248000
        3.199000
        3.046000
        3.010000
        2.925000
        2.915000
        2.785000
        2.739000
        2.629000
        2.612000
        2.582000
        2.569000
        2.547000
        2.536000
        2.500000
        2.453000
 STOP LIMITS
 FIGURE OF MERIT REQUIRED=   10 MAX NUMBER OF UNINDEXED LINES=    1
 THE 7 FIRST LINES ADJUSTED BY THEIR HIGHER ORDERS
 CUBIC,TETRAGONAL,HEXAGONAL AND ORTHOROMBIC SYMMETRY
 MAX CELL EDGE= 20.0 MAX CELL VOLUME=    1000.0
 D1=  0.000200 SSQTL=  0.050000 D2=  0.000400 WAVE=  1.540598
 NUMBER OF TEST LINES=   19 IQ REQUIRED=   16
 CUBIC TEST
 SELECTED BASE LINES (1) (2)
 BASE LINE ONE.(HKL)-MAX=    4    4    4 MAX H+K+L=    0
 TETRAGONAL TEST
 SELECTED BASE LINES (1,2) (1,3) (2,3)
 BASE LINE ONE.(HKL)-MAX=    4    4    4 MAX H+K+L=    0
 BASE LINE TWO.(HKL)-MAX=    4    4    4 MAX H+K+L=    0
 HEXAGONAL TEST
 SELECTED BASE LINES (1,2) (1,3) (2,3)
 BASE LINE ONE.(HKL)-MAX=    4    4    4 MAX H+K+L=    0
 BASE LINE TWO.(HKL)-MAX=    4    4    4 MAX H+K+L=    0
 ORTHORHOMBIC TEST
 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=    0
 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 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
 K= 19 XYZU=  0.005717  0.014056  0.007738  0.001113



 CYCLE RESULTS


  0.005716  0.014053  0.007705  0.001085  0.000000  0.000000
  0.005716  0.014056  0.007700  0.001080  0.000000  0.000000
  0.005716  0.014056  0.007700  0.001080  0.000000  0.000000


 NUMBER OF SINGLE INDEXED LINES=   21 TOTAL NUMBER OF LINES=   25
  NUMBER OF SINGLE INDEXED LINES =   21
   TOTAL NUMBER OF LINES =   25
   A = 10.222344  0.001990 A   ALFA = 90.000000  0.000000 DEG
   B =  6.497315  0.001773 A   BETA = 94.669502  0.020604 DEG
   C =  8.807463  0.001939 A  GAMMA = 90.000000  0.000000 DEG
   UNIT CELL VOLUME =    583.03 A**3
    H   K   L SST-OBS  SST-CALC   DELTA   2TH-OBS 2TH-CALC D-OBS   FREE PARAM.
    1   1   0 0.019773 0.019772  0.000001  16.167  16.167  5.4780
    2   0   0 0.022867 0.022865  0.000002  17.395  17.394  5.0940
   -1   1   1 0.026398 0.026392  0.000007  18.701  18.699  4.7410
    1   1   1 0.028624 0.028552  0.000071  19.481  19.456  4.5530
    0   0   2 0.030845 0.030801  0.000044  20.230  20.216  4.3860
    2   0   1 0.032742 0.032725  0.000017  20.850  20.845  4.2570
   -1   1   2 0.048410 0.048412 -0.000003  25.421  25.421  3.5010
   -2   0   2 0.049307 0.049345 -0.000038  25.659  25.669  3.4690
    1   1   2 0.052778 0.052733  0.000045  26.563  26.551  3.3530
   -3   0   1          0.055905                    27.353
    0   2   0 0.056245 0.056223  0.000023  27.438  27.432  3.2480
    2   0   2 0.057982 0.057986 -0.000005  27.867  27.868  3.1990
    0   2   1 0.063953 0.063923  0.000030  29.297  29.290  3.0460
    3   1   0 0.065492 0.065501 -0.000010  29.655  29.658  3.0100
    0   0   3 0.069353 0.069302  0.000051  30.538  30.526  2.9250
   -3   1   1 0.069830 0.069961 -0.000131  30.645  30.675  2.9150
    3   1   1 0.076501 0.076442  0.000059  32.113  32.101  2.7850
    2   2   0 0.079092 0.079087  0.000005  32.668  32.667  2.7390
   -2   0   3          0.085686                    34.042
   -1   1   3 0.085849 0.085834  0.000016  34.075  34.072  2.6290
    0   2   2 0.086971 0.087024 -0.000053  34.304  34.315  2.6120
    3   0   2          0.088728                    34.660
    2   2   1 0.089003 0.088948  0.000055  34.715  34.704  2.5820
   -3   1   2 0.089906 0.089821  0.000085  34.896  34.879  2.5690
    4   0   0 0.091466 0.091459  0.000007  35.208  35.206  2.5470
    1   1   3 0.092261 0.092315 -0.000053  35.365  35.376  2.5360
   -4   0   1          0.094838                    35.872
    1   2   2 0.094938 0.094900  0.000038  35.892  35.885  2.5000
    2   0   3 0.098611 0.098648 -0.000037  36.604  36.611  2.4530
 NUMBER OF OBS. LINES =   25
 NUMBER OF CALC. LINES =   29
 M( 20)=  28  AV.EPS.= 0.0000332
 F 20 =  51.(0.008314,   48)
 M( 25)=  26  AV.EPS.= 0.0000354
 F 25 =  56.(0.008396,   54)
  M   CF. J.APPL.CRYST. 1(1968)108
  F  CF. J.APPL.CRYST. 12(1979)60
     0  LINES ARE UNINDEXED
 CHECK IF THERE IS ANY COMMON FACTOR IN THE QUADRATIC FORMS
 CHECK CONVERGENCE IN THE REFINEMENT (EV. USE PROGRAM PIRUM OR PURUM)
 END OF CALCULATIONS
 NUMBER OF CELLS WITH  16 OR MORE INDEXABLE LINES
 IN MONOCLINIC (020)-TESTS     0 SOLUTIONS
 IN MONOCLINIC SHORT AXIS TESTS     0 SOLUTIONS
 IN MONOCLINIC GENERAL TESTS    13 SOLUTIONS
 IN TRICLINIC TESTS     0 SOLUTIONS
 USED CPU-TIME=    120. SEC.

 END OF OUTPUT LIST.
 COMMENT. NO SOLUTION WAS FOUND IN THE (020)- AND SHORT AXIS TESTS.
          THE SOLUTION WAS FOUND BY THE GENERAL MONOCLINIC TESTS.
 
 
 EXAMPLE 5. INPUT DATA.
 
 NBS.25 SEC.17 P.64  K2S2O8
  5.27
  4.892
  4.847
  4.602
  3.750
  3.699
  3.603
  3.443
  3.268
  3.232
  3.153
  3.025
  2.736
  2.634
  2.548
  2.466
  2.419
  2.397
  2.358
  2.315
  2.297
  2.273
  2.239
  2.154
  2.098
 
 CHOICE=4,
 CEM=20, VOL=500,
 TRIC=1,
 END*
 
 END OF INPUT DATA.
 COMMENT. IT IS PRESUPPOSED THAT HIGH SYMMETRY TESTS (CUBIC, TETRAGONAL,
          HEXAGONAL AND ORTHORHOMBIC) AS WELL AS MONOCLINIC TESTS HAVE
          FAILED.
          BY USING THE PARAMETER...TRIC=1...THE PROGRAM WILL GO DIRECTLY
          TO THE TRICLINIC TESTS.
          D20=2.315 AND  13.39*(2.135**3)=130 IS THE ESTIMATED CELL
          VOLUME. (FOUND VOLUME=182 SEE. BELOW). IT IS REASONABLE TO ADD
          A FEW HUNDRED CUBIC ANGSTROEM FOR THE VOL PARAMETER.
 
 THE FOLLOWING IS THE OUTPUT LIST FROM TREOR..
 
 
                    TREOR (4)- 84 10 02
 NBS.25 SEC.17 P.64  K2S2O8
        5.270000
        4.892000
        4.847000
        4.602000
        3.750000
        3.699000
        3.603000
        3.443000
        3.268000
        3.232000
        3.153000
        3.025000
        2.736000
        2.634000
        2.548000
        2.466000
        2.419000
        2.397000
        2.358000
        2.315000
        2.297000
        2.273000
        2.239000
        2.154000
        2.098000
 STOP LIMITS
 FIGURE OF MERIT REQUIRED=   10 MAX NUMBER OF UNINDEXED LINES=    1
 THE 7 FIRST LINES ADJUSTED BY THEIR HIGHER ORDERS
 CUBIC,TETRAGONAL,HEXAGONAL AND ORTHOROMBIC SYMMETRY
 MAX CELL EDGE= 20.0 MAX CELL VOLUME=     500.0
 D1=  0.000200 SSQTL=  0.050000 D2=  0.000400 WAVE=  1.540598
 NUMBER OF TEST LINES=   19 IQ REQUIRED=   16
 TRICLINIC TEST
 K= 19 A11-33= 0.024794 0.021381 0.014148 A12-23= 0.003980-0.010827-0.010179



 CYCLE RESULTS


  0.024733  0.021358  0.014199 -0.010851  0.004041 -0.010185
  0.024732  0.021360  0.014204 -0.010857  0.004044 -0.010192
  0.024732  0.021360  0.014204 -0.010857  0.004044 -0.010192


 NUMBER OF SINGLE INDEXED LINES=   19 TOTAL NUMBER OF LINES=   25
  NUMBER OF SINGLE INDEXED LINES =   19
   TOTAL NUMBER OF LINES =   25
   A =  5.117541  0.001495 A   ALFA = 73.732178  0.028467 DEG
   B =  5.511826  0.002494 A   BETA = 73.916046  0.040242 DEG
   C =  7.034377  0.002352 A  GAMMA = 90.202797  0.030145 DEG
   UNIT CELL VOLUME =    182.31 A**3
    H   K   L SST-OBS  SST-CALC   DELTA   2TH-OBS 2TH-CALC D-OBS   FREE PARAM.
    0   1   0 0.021381 0.021360  0.000021  16.816  16.808  5.2680
    1   0   0 0.024794 0.024732  0.000062  18.119  18.096  4.8920
    0   1   1 0.025351 0.025372 -0.000021  18.323  18.331  4.8380
    1   0   1 0.028115 0.028079  0.000036  19.305  19.293  4.5940
   -1   1   0 0.042195 0.042047  0.000147  23.707  23.665  3.7500
    1   1   1 0.043366 0.043290  0.000076  24.039  24.018  3.6990
    0  -1   1 0.045708 0.045755 -0.000048  24.690  24.703  3.6030
    1   1   0 0.050055 0.050135 -0.000081  25.856  25.878  3.4430
    1  -1   1 0.055559 0.055586 -0.000027  27.267  27.274  3.2680
    0   0   2 0.056804 0.056816 -0.000012  27.577  27.580  3.2320
   -1   1   1          0.056917                    27.605
    1   0   2 0.059686 0.059833 -0.000148  28.282  28.317  3.1530
    1   1   2 0.064844 0.064854 -0.000010  29.505  29.507  3.0250
    0   2   1 0.079266 0.079259  0.000007  32.705  32.703  2.7360
   -1  -1   1          0.085388                    33.981
    0   2   0 0.085524 0.085438  0.000085  34.009  33.991  2.6340
    2   0   1 0.091394 0.091416 -0.000022  35.193  35.198  2.5480
    1  -1   2 0.097574 0.097533  0.000041  36.404  36.396  2.4660
    1   2   1          0.101222                    37.103
    0   2   2 0.101402 0.101487 -0.000085  37.137  37.153  2.4190
   -1   0   2 0.103272 0.103262  0.000010  37.490  37.488  2.3970
   -1   2   1 0.106716 0.106760 -0.000043  38.134  38.142  2.3580
    2   1   1 0.110718 0.110672  0.000045  38.871  38.862  2.3150
   -2   1   0          0.112198                    39.140
    2   0   2          0.112314                    39.161
    1   2   2 0.112460 0.112593 -0.000133  39.188  39.212  2.2970
    1   1   3 0.114847 0.114825  0.000022  39.619  39.615  2.2730
    2  -1   1          0.114880                    39.625
    1   2   0 0.118362 0.118258  0.000103  40.246  40.228  2.2390
    0   1   3          0.118620                    40.292
    0   0   3 0.127887 0.127836  0.000051  41.907  41.899  2.1540
   -2   0   1 0.134806 0.134845 -0.000039  43.081  43.088  2.0980
 NUMBER OF OBS. LINES =   25
 NUMBER OF CALC. LINES =   32
 M( 20)=  36  AV.EPS.= 0.0000514
 F 20 =  51.(0.013136,   30)
 M( 25)=  28  AV.EPS.= 0.0000551
 F 25 =  45.(0.012985,   43)
  M   CF. J.APPL.CRYST. 1(1968)108
  F  CF. J.APPL.CRYST. 12(1979)60
     0  LINES ARE UNINDEXED
 CHECK IF THERE IS ANY COMMON FACTOR IN THE QUADRATIC FORMS
 CHECK CONVERGENCE IN THE REFINEMENT (EV. USE PROGRAM PIRUM OR PURUM)
 END OF CALCULATIONS
 NUMBER OF CELLS WITH  16 OR MORE INDEXABLE LINES
 IN MONOCLINIC (020)-TESTS     0 SOLUTIONS
 IN MONOCLINIC SHORT AXIS TESTS     0 SOLUTIONS
 IN MONOCLINIC GENERAL TESTS     0 SOLUTIONS
 IN TRICLINIC TESTS    25 SOLUTIONS
 USED CPU-TIME=    547. SEC.
 

 END OF THE OUTPUT LIST.
 


 COMMENT.

 THIS EXAMPLE IS ALSO SHOWN IN THE TREOR90 TEST EXAMPLES BELOW.
 
 THE REDUCED CELL IS OBTAINED BY THE REDUCTION PROGRAM ...REDUCT..
 ( LOCAL PROGRAM AT UNIV. OF STOCKHOLM.   A SIMILAR PROGRAM IS
   ALSO ANNOUNCED FROM NBS )
 THE OUTPUT LIST FROM REDUCT IS GIVEN BELOW...

       *** INPUT CELL ***
      A=  5.11754 B=  5.51183 C=  7.03438
      ALFA= 73.732 BETA= 73.916 GAMMA= 90.203
      TOLERANCE=0.0500

      VOLUME OF INPUT CELL=  182.3091 A3

       *** REDUCED-CELL ***
      A=  5.11754 B=  5.51183 C=  7.03438
      ALFA=106.2678 BETA=106.0840 GAMMA= 90.2029

      VOLUME OF THE REDUCED CELL=  182.3091 A3

      REDUCED FORM NUMBER = 44 INT.TAB.1,SECT. 5.1

       *** CONVENTIONAL CELL  (METRIC SYMMETRY) ***
      TRICLINIC P
      A=  5.51183 B=  7.03438 C=  5.11754
      ALFA=106.0840 BETA= 90.2029 GAMMA=106.2678

      VOLUME OF THE CONVENTIONAL CELL=  182.3091 A3

 
 
 GENERAL COMMENTS ABOUT THE EXAMPLES GIVEN ABOVE.

 1.Data for all examples shown above are taken from National Bureau  of
   Standards (1980). Monograph 25 Section 17.,M.C.Morris, H.F.Mcmurdie,
   and B.Paretzkin. Standard X-Ray Diffraction Powder Patterns. Sec. 17
   Data for 54 substances.
    
 2.In order to reduce the length of  the  lists  above,  only  examples  
   giving short output lists are chosen. Usually a few more trial cells
   (with too small De Wolff figure of merit or more than one  unindexed
   line within the first 20 lines)  are  listed  before  an  acceptable 
   solution is found and the program will stop.

 3.The Monograph 25 Section 17 contains 

    2  Cubic patterns
    5  Tetragonal patterns
    4  Hexagonal patterns
   19  Orthorhombic patterns
   18  Monoclinic patterns
    6  Triclinic patterns


 The following patterns should not be used for TREOR tests.. 
   
   A. The monoclinic C6H8N2*HCl (p.56), because the B-axis is more than
      30 A. As a rule you should be careful if cell edges are more than
      20 A. If a cell axis is more than 25 A,  synchrotron ( or  single 
      crystal data) may be needed. For triclinic cells the limit may be 
      about 20 A.
   B. The monoclinic NaClO4*H2O (p.68), because the substance  is  very 
      unstable (as commented im the NBS-report) and the data quality is
      therefore low. It can only be indexed by TREOR  if  some  special
      'tricks' are used (--low De Wolff figure of merit).
   C. The triclinic C22H25ClN2OS*2H2O (p.28) because the B-axis is more
      than 20 A. (See comment A above).
   D. The monoclinic CrCl3 (p.23), because it offers some crystallogra-
      phic non trivial problems. The correct cell (confirmed by  single   
      crystal data) is:
      A=6.123(2) A, B=10.311(3) A, C=5.956(5) A, BETA=108.64(5) DEG. V=
      356.3 A**3 (figures from the NBS monograph).
      The M19 reported is 16. A recalculation of the De Wolff figure of
      merit, taking into account that the unit cell is centered,  gives
      M19=45(which is more convincing). Some other cells, however, will
      also give acceptable De Wolff figure of merits (---unless density
      and formula weight is used to exclude the solutions ).  Following
      examples may be mentioned:
      1. The monoclinic cell
       A=11.852(2) A, B=4.664(7) A, C=7.751(3) A, Beta=102.27(2) deg.
       V=418.6 A**3  and M19=13  (all lines indexed).
      2. The triclinic cell. (The found cell was reduced by REDUCT).
       A=6.149(2) A,  B=7.583(4) A,  C=4.871(6) A,  Alpha=90.5(2)  deg,   
       Beta=104.72(3) deg, Gamma=102.3(2) deg. V=214.2 A**3 and  M19=17
       (all lines indexed)

    All the remaining 50 patterns may be used to test the program......
   without using density and formula weights. (It is true that input of
   density and formula weights will usually  considerably  reduce  CPU-  
   times and make the program more powerful. It is an experience,  how-
   ever, that indexing problems usually have to be  solved  before  any
   accurate knowledge about composition and density is known.
    The monoclinic pattern C4H6Hg2O4 (p.51) is  an  example  where  the 
   monoclinic test fails but a correct primitive cell can be  found  by
   triclinic test. The triclinic cell is easily reduced to the corrrect
   monoclinic one by a reduction program (-program REDUCT).
 
   The CPU-times reported above refer to a VAX 11/750.
 
   On CONVEX 210 the CPU-times are about 20-50 times less.

   On a PC/AT with math. coprocessor and a 486 CPU computing times  are
   between the CONVEX and the VAX CPU-times.

   PC/AT computers with 386 processors may be very time-consuming.
    
   E N D    O F    TREOR(4)-TEST EXAMPLES

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

   T E S T    E X A M P L E S    U S I N G    T R E O R 9 0

              O N    C O N V E X    2 1 0

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

 EXAMPLE 6. INPUT DATA

 36-431 CU11O2(VO4)6 900119
 7.77
 7.633
 7.528
 6.474
 5.796
 5.423
 4.735
 4.566
 3.941
 3.885
 3.817
 3.639
 3.597
 3.462
 3.309
 3.277
 3.239
 3.187
 3.139
 3.116
 3.091
 3.040
 3.020
 2.898
 2.820

 CHOICE=4,
 VOL=-2000,
 END*

 COMMENT. By using the negative VOL option, all symmetries will
          be tested. 


...... FROM TREOR90 ON THE CONDENSED OUTPUT FILE...

 VERSION JANUARY 1990 
 36-431 CU11O2(VO4)6 900119                                                     
        7.770000       
        7.633000       
        7.528000       
        6.474000       
        5.796000       
        5.423000       
        4.735000       
        4.566000       
        3.941000       
        3.885000       
        3.817000       
        3.639000       
        3.597000       
        3.462000       
        3.309000       
        3.277000       
        3.239000       
        3.187000       
        3.139000       
        3.116000       
        3.091000       
        3.040000       
        3.020000       
        2.898000       
        2.820000       
 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= 25.0 MAX CELL VOLUME=    2000.0
 D1=  0.000200 SSQTL=  0.050000 D2=  0.000400 WAVE=  1.540598
 NUMBER OF TEST LINES=   19 IQ REQUIRED=   16
 ** CUBIC TEST ********************* MAX. VOLUME= 1000.
 SELECTED BASE LINES (1) (2)
 BASE LINE ONE.(HKL)-MAX=    4    4    4 MAX H+K+L=    6
 ** CUBIC TEST ********************* MAX. VOLUME= 2000.
 SELECTED BASE LINES (1) (2)
 BASE LINE ONE.(HKL)-MAX=    4    4    4 MAX H+K+L=    6
 ** TETRAGONAL TEST **************** MAX. VOLUME= 1000.
 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
 ** TETRAGONAL TEST **************** MAX. VOLUME= 2000.
 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= 1000.
 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= 2000.
 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= 1000.
 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
 ** ORTHORHOMBIC TEST ************** MAX. VOLUME= 2000.
 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= 1000.
 MAX BETA ALLOWED=  135 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
 SELECTED BASE LINES=  1  3  4  5
 SELECTED BASE LINES=  1  2  3  6
 SELECTED BASE LINES=  2  3  4  5
 SELECTED BASE LINES=  1  2  3  7
 ** MONOCLINIC TEST **************** MAX. VOLUME= 2000.
 MAX BETA ALLOWED=  135 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
 SELECTED BASE LINES=  1  3  4  5
 SELECTED BASE LINES=  1  2  3  6
 SELECTED BASE LINES=  2  3  4  5
 SELECTED BASE LINES=  1  2  3  7
 ** TRICLINIC TEST ***************** MAX. VOLUME= 2000.
 TRICLINIC DOMINANT ZONE TEST 
 END OF TRICLINIC DOMINANT ZONE TEST 
 THIS MAY BE THE SOLUTION !!! 
 THE REFINEMENT OF THE CELL WILL NOW BE REPEATED 
 THREE CYCLES MORE. --- GOOD LUCK !


 CYCLE RESULTS


  0.010470  0.010183  0.009829  0.006163 -0.006497 -0.002349
  0.010470  0.010183  0.009829  0.006163 -0.006497 -0.002349
  0.010470  0.010183  0.009829  0.006163 -0.006497 -0.002349
   NUMBER OF SINGLE INDEXED LINES =   19
   TOTAL NUMBER OF LINES =   25
   A =  8.268939  0.001039 A   ALFA = 88.616623  0.007595 DEG
   B =  8.044106  0.000533 A   BETA =106.443611  0.008589 DEG
   C =  8.157301  0.000479 A  GAMMA = 72.854095  0.005014 DEG
   UNIT CELL VOLUME =    493.83 A**3
    H   K   L SST-OBS  SST-CALC   DELTA   2TH-OBS 2TH-CALC D-OBS   FREE PARAM.
    0   0   1 0.009828 0.009829 -0.000001  11.379  11.380  7.7700            
    0   1   0 0.010182 0.010183 -0.000001  11.582  11.583  7.6340            
    1   0   0 0.010470 0.010470  0.000000  11.746  11.746  7.5280            
   -1   0   1 0.014140 0.014136  0.000003  13.658  13.657  6.4780            
    1   1   0          0.014156                    13.667
    0   1   1 0.017663 0.017663  0.000000  15.275  15.275  5.7960            
   -1  -1   1 0.020176 0.020171  0.000005  16.332  16.330  5.4230            
    1   0   1 0.026465 0.026463  0.000002  18.725  18.724  4.7350            
   -1   1   1 0.028461 0.028467 -0.000006  19.425  19.427  4.5660            
    1   2   0 0.038204 0.038209 -0.000005  22.543  22.544  3.9410            
    0   0   2 0.039313 0.039318 -0.000005  22.872  22.874  3.8850            
   -2   0   1          0.039383                    22.893
    0   2   0 0.040726 0.040732 -0.000006  23.285  23.287  3.8170            
    0   1   2 0.044808 0.044802  0.000005  24.442  24.440  3.6390            
   -1  -1   2          0.045845                    24.727
    0   2   1 0.045860 0.045863 -0.000003  24.731  24.732  3.5970            
   -1   1   2          0.049443                    25.695
    1   2   1 0.049507 0.049503  0.000003  25.712  25.711  3.4620            
    0  -1   2 0.054191 0.054199 -0.000008  26.923  26.925  3.3090            
    0  -2   1 0.055254 0.055260 -0.000005  27.191  27.192  3.2770            
   -2   0   2 0.056558 0.056545  0.000014  27.516  27.512  3.2390            
    2   2   0          0.056626                    27.533
   -2  -1   2 0.058419 0.058432 -0.000013  27.974  27.977  3.1870            
   -2   1   1 0.060219 0.060211  0.000009  28.411  28.408  3.1390            
    1   1   2 0.061112 0.061103  0.000009  28.625  28.623  3.1160            
    1   0   2 0.062104 0.062115 -0.000010  28.861  28.864  3.0910            
    2   0   1          0.064037                    29.317
   -1   2   0 0.064205 0.064196  0.000009  29.356  29.354  3.0400            
   -2   1   0 0.065059 0.065057  0.000001  29.555  29.555  3.0200            
    0   2   2 0.070652 0.070653 -0.000002  30.829  30.830  2.8980            
   -1  -2   2 0.074614 0.074596  0.000018  31.704  31.700  2.8200            
 NUMBER OF OBS. LINES =   25
 NUMBER OF CALC. LINES =   31
 M( 20)= 161  AV.EPS.= 0.0000053
 F 20 = 366.(0.001519,   36)
 M( 25)= 145  AV.EPS.= 0.0000059
 F 25 = 358.(0.001589,   44)
  M   CF. J.APPL.CRYST. 1(1968)108 
  F  CF. J.APPL.CRYST. 12(1979)60 
     0  LINES ARE UNINDEXED 
 M-TEST=  161 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=  8.26894 B=  8.04411 C=  8.15730
      ALFA= 88.617 BETA=106.444 GAMMA= 72.854
      TOLERANCE=0.0500

      VOLUME OF INPUT CELL=    493.83 A3

       *** REDUCED-CELL *** 
      A=  8.04411 B=  8.15730 C=  8.26894
      ALFA=106.4437 BETA=107.1459 GAMMA= 91.3834

      VOLUME OF THE REDUCED CELL=    493.83 A3

      REDUCED FORM NUMBER = 44 INT.TAB.1,SECT. 5.1

       *** CONVENTIONAL CELL  (METRIC SYMMETRY) *** 
      TRICLINIC P
      A=  8.15730 B=  8.26894 C=  8.04411
      ALFA=107.1459 BETA= 91.3834 GAMMA=106.4437

      VOLUME OF THE CONVENTIONAL CELL=    493.83 A3

 IF YOU WANT TO LOOK FOR A BETTER SOLUTION YOU 
 MAY TRY TO INCREASE THE PARAMETER MERIT ABOVE   161
....OR PERHAPS THIS WAS THE BEST SOLUTION...
 USED CPU-TIME=     50.00 SEC.


END OF THE CONDENSED OUTPUT LIST.
COMMENT. 
  As seen above the program ends with a cell reduction routine.
Note that volume limits are changed by statistical methods during
the treor run. Therefore, the user does not need to worry much
about possible unit cell volumes.
 
 EXAMPLE 7.  INPUT DATA         

 NBS.25 SEC.17 P.64  K2S2O8
 5.27
 4.892
 4.847
 4.602
 3.750
 3.699
 3.603
 3.443
 3.268
 3.232
 3.153
 3.025
 2.736
 2.634
 2.548
 2.466
 2.419
 2.397
 2.358
 2.315 
 2.297
 2.273
 2.239
 2.154
 2.098

 CHOICE=4,
 VOL=-2000,
 END*

COMMENT. Compare this example with no.5 above. It is the same
         pattern runned with TREOR90. It is a normal run, wich
         means that it starts with cubic symmmetry etc.

.......FROM TREOR90 ON THE CONDENSED OUTPUT FILE...         

 VERSION JANUARY 1990 
 NBS.25 SEC.17 P.64  K2S2O8                                                     
        5.270000       
        4.892000       
        4.847000       
        4.602000       
        3.750000       
        3.699000       
        3.603000       
        3.443000       
        3.268000       
        3.232000       
        3.153000       
        3.025000       
        2.736000       
        2.634000       
        2.548000       
        2.466000       
        2.419000       
        2.397000       
        2.358000       
        2.315000       
        2.297000       
        2.273000       
        2.239000       
        2.154000       
        2.098000       
 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= 25.0 MAX CELL VOLUME=    2000.0
 D1=  0.000200 SSQTL=  0.050000 D2=  0.000400 WAVE=  1.540598
 NUMBER OF TEST LINES=   19 IQ REQUIRED=   16
 ** CUBIC TEST ********************* MAX. VOLUME= 1000.
 SELECTED BASE LINES (1) (2)
 BASE LINE ONE.(HKL)-MAX=    4    4    4 MAX H+K+L=    6
 ** CUBIC TEST ********************* MAX. VOLUME= 2000.
 SELECTED BASE LINES (1) (2)
 BASE LINE ONE.(HKL)-MAX=    4    4    4 MAX H+K+L=    6
 ** TETRAGONAL TEST **************** MAX. VOLUME= 1000.
 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
 ** TETRAGONAL TEST **************** MAX. VOLUME= 2000.
 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= 1000.
 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= 2000.
 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= 1000.
 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
 ** ORTHORHOMBIC TEST ************** MAX. VOLUME= 2000.
 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= 1000.
 MAX BETA ALLOWED=  135 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
 SELECTED BASE LINES=  1  3  4  5
 SELECTED BASE LINES=  1  2  3  6
 SELECTED BASE LINES=  2  3  4  5
 SELECTED BASE LINES=  1  2  3  7
 ** MONOCLINIC TEST **************** MAX. VOLUME= 2000.
 MAX BETA ALLOWED=  135 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
 SELECTED BASE LINES=  1  3  4  5
 SELECTED BASE LINES=  1  2  3  6
 SELECTED BASE LINES=  2  3  4  5
 SELECTED BASE LINES=  1  2  3  7
 ** TRICLINIC TEST ***************** MAX. VOLUME= 2000.
 TRICLINIC DOMINANT ZONE TEST 
 END OF TRICLINIC DOMINANT ZONE TEST 
 THIS MAY BE THE SOLUTION !!! 
 THE REFINEMENT OF THE CELL WILL NOW BE REPEATED 
 THREE CYCLES MORE. --- GOOD LUCK !


 CYCLE RESULTS


  0.024732  0.021360  0.014204 -0.010857  0.004044 -0.010192
  0.024732  0.021360  0.014204 -0.010857  0.004044 -0.010192
  0.024732  0.021360  0.014204 -0.010857  0.004044 -0.010192
   NUMBER OF SINGLE INDEXED LINES =   19
   TOTAL NUMBER OF LINES =   25
   A =  5.117540  0.001495 A   ALFA = 73.732155  0.028466 DEG
   B =  5.511827  0.002494 A   BETA = 73.916039  0.040241 DEG
   C =  7.034379  0.002352 A  GAMMA = 90.202797  0.030144 DEG
   UNIT CELL VOLUME =    182.31 A**3
    H   K   L SST-OBS  SST-CALC   DELTA   2TH-OBS 2TH-CALC D-OBS   FREE PARAM.
    0   1   0 0.021381 0.021360  0.000021  16.816  16.808  5.2680            
    1   0   0 0.024794 0.024732  0.000062  18.119  18.096  4.8920            
    0   1   1 0.025351 0.025372 -0.000021  18.323  18.331  4.8380            
    1   0   1 0.028115 0.028079  0.000036  19.305  19.293  4.5940            
   -1   1   0 0.042195 0.042047  0.000147  23.707  23.665  3.7500            
    1   1   1 0.043366 0.043290  0.000076  24.039  24.018  3.6990            
    0  -1   1 0.045708 0.045755 -0.000048  24.690  24.703  3.6030            
    1   1   0 0.050055 0.050135 -0.000081  25.856  25.878  3.4430            
    1  -1   1 0.055559 0.055586 -0.000027  27.267  27.274  3.2680            
    0   0   2 0.056804 0.056816 -0.000012  27.577  27.580  3.2320            
   -1   1   1          0.056917                    27.605
    1   0   2 0.059686 0.059833 -0.000148  28.282  28.317  3.1530            
    1   1   2 0.064844 0.064854 -0.000010  29.505  29.507  3.0250            
    0   2   1 0.079266 0.079259  0.000007  32.705  32.703  2.7360            
   -1  -1   1          0.085388                    33.981
    0   2   0 0.085524 0.085438  0.000085  34.009  33.991  2.6340            
    2   0   1 0.091394 0.091416 -0.000022  35.193  35.198  2.5480            
    1  -1   2 0.097574 0.097533  0.000041  36.404  36.396  2.4660            
    1   2   1          0.101222                    37.103
    0   2   2 0.101402 0.101487 -0.000085  37.137  37.153  2.4190            
   -1   0   2 0.103272 0.103262  0.000010  37.490  37.488  2.3970            
   -1   2   1 0.106716 0.106759 -0.000043  38.134  38.142  2.3580            
    2   1   1 0.110718 0.110672  0.000045  38.871  38.862  2.3150            
   -2   1   0          0.112198                    39.140
    2   0   2          0.112314                    39.161
    1   2   2 0.112460 0.112593 -0.000133  39.188  39.212  2.2970            
    1   1   3 0.114847 0.114825  0.000022  39.619  39.615  2.2730            
    2  -1   1          0.114880                    39.625
    1   2   0 0.118362 0.118258  0.000103  40.246  40.228  2.2390            
    0   1   3          0.118620                    40.292
    0   0   3 0.127887 0.127836  0.000051  41.907  41.899  2.1540            
   -2   0   1 0.134806 0.134845 -0.000039  43.081  43.088  2.0980            
 NUMBER OF OBS. LINES =   25
 NUMBER OF CALC. LINES =   32
 M( 20)=  36  AV.EPS.= 0.0000514
 F 20 =  51.(0.013134,   30)
 M( 25)=  28  AV.EPS.= 0.0000551
 F 25 =  45.(0.012984,   43)
  M   CF. J.APPL.CRYST. 1(1968)108 
  F  CF. J.APPL.CRYST. 12(1979)60 
     0  LINES ARE UNINDEXED 
 M-TEST=   36 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=  5.11754 B=  5.51183 C=  7.03438
      ALFA= 73.732 BETA= 73.916 GAMMA= 90.203
      TOLERANCE=0.0500

      VOLUME OF INPUT CELL=    182.31 A3

       *** REDUCED-CELL *** 
      A=  5.11754 B=  5.51183 C=  7.03438
      ALFA=106.2678 BETA=106.0840 GAMMA= 90.2029

      VOLUME OF THE REDUCED CELL=    182.31 A3

      REDUCED FORM NUMBER = 44 INT.TAB.1,SECT. 5.1

       *** CONVENTIONAL CELL  (METRIC SYMMETRY) *** 
      TRICLINIC P
      A=  5.51183 B=  7.03438 C=  5.11754
      ALFA=106.0840 BETA= 90.2029 GAMMA=106.2678

      VOLUME OF THE CONVENTIONAL CELL=    182.31 A3

 IF YOU WANT TO LOOK FOR A BETTER SOLUTION YOU 
 MAY TRY TO INCREASE THE PARAMETER MERIT ABOVE    36
....OR PERHAPS THIS WAS THE BEST SOLUTION...
 USED CPU-TIME=    131.00 SEC.


COMMENT. For the triclinic part of this run the used CPU-time
         46 sec. The time is rather long because the normal
         max. volume input was used. (VOL=-2000)
         The user did not need to estimate a reasonable volume.

         Note also that the general output lists have not been 
         printed here. The user will be informed (on the display)
         if an interesting result has been obtained and will be
         asked to not print the sometimes very long general
         output lists.
         

EXAMPLE 8. INPUT DATA

 TRICLINIC TEST 25.16 P.92 280889
 15.83               40
  8.75               60
  7.91                4
  7.78               13
  7.56               14
  7.03                8
  6.67               39  
  6.21                3
  5.77               48
  5.53              100
  5.29               14
  5.02                2 
  4.96                1
  4.85                4
  4.52                2
  4.454               7
  4.410               7
  4.312              24
  4.263              10
  4.184               2
  4.081               4
  4.044               1
  3.962               3
  3.890               3
  3.844               8
       
 CHOICE=4,
 VOL=-2000,
 END*

COMMENT. In this example also the intensities are given.
         They are never used in the calculations, but are
         printed on the output lists.

.......FROM TREOR90 ON THE CONDENSED OUTPUT FILE........          
 
 VERSION JANUARY 1990 
 TRICLINIC TEST 25.16 P.92 280889                                               
       15.830000     40
        8.750000     60
        7.910000      4
        7.780000     13
        7.560000     14
        7.030000      8
        6.670000     39
        6.210000      3
        5.770000     48
        5.530000    100
        5.290000     14
        5.020000      2
        4.960000      1
        4.850000      4
        4.520000      2
        4.454000      7
        4.410000      7
        4.312000     24
        4.263000     10
        4.184000      2
        4.081000      4
        4.044000      1
        3.962000      3
        3.890000      3
        3.844000      8
 LINE NUMBER=  3 SHOULD NOT BE INCLUDED IN THE TREOR
 BASE LINE SETS. SINE SQUARE THETA FOR THIS LINE =  4
 TIMES SINE SQUARE THETA FOR LINE NUMBER =  1
 ---LINE NUMBER=  3 WILL BE SKIPPED IN THE TRIAL PHASE.
 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= 25.0 MAX CELL VOLUME=    2000.0
 D1=  0.000200 SSQTL=  0.050000 D2=  0.000400 WAVE=  1.540598
 NUMBER OF TEST LINES=   19 IQ REQUIRED=   16
 ** CUBIC TEST ********************* MAX. VOLUME= 1000.
 SELECTED BASE LINES (1) (2)
 BASE LINE ONE.(HKL)-MAX=    4    4    4 MAX H+K+L=    6
 ** CUBIC TEST ********************* MAX. VOLUME= 2000.
 SELECTED BASE LINES (1) (2)
 BASE LINE ONE.(HKL)-MAX=    4    4    4 MAX H+K+L=    6
 ** TETRAGONAL TEST **************** MAX. VOLUME= 1000.
 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
 ** TETRAGONAL TEST **************** MAX. VOLUME= 2000.
 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= 1000.
 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= 2000.
 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= 1000.
 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
 ** ORTHORHOMBIC TEST ************** MAX. VOLUME= 2000.
 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= 1000.
 MAX BETA ALLOWED=  135 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
 SELECTED BASE LINES=  1  3  4  5
 SELECTED BASE LINES=  1  2  3  6
 SELECTED BASE LINES=  2  3  4  5
 SELECTED BASE LINES=  1  2  3  7
 ** MONOCLINIC TEST **************** MAX. VOLUME= 2000.
 MAX BETA ALLOWED=  135 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
 SELECTED BASE LINES=  1  3  4  5
 SELECTED BASE LINES=  1  2  3  6
 SELECTED BASE LINES=  2  3  4  5
 SELECTED BASE LINES=  1  2  3  7
 ** TRICLINIC TEST ***************** MAX. VOLUME= 2000.
 TRICLINIC DOMINANT ZONE TEST 
 THIS MAY BE THE SOLUTION !!! 
 THE REFINEMENT OF THE CELL WILL NOW BE REPEATED 
 THREE CYCLES MORE. --- GOOD LUCK !


 CYCLE RESULTS


  0.011991  0.009791  0.002362 -0.001026  0.002341 -0.004419
  0.011991  0.009791  0.002362 -0.001026  0.002341 -0.004419
  0.011991  0.009791  0.002362 -0.001026  0.002341 -0.004419
   NUMBER OF SINGLE INDEXED LINES =   22
   TOTAL NUMBER OF LINES =   25
   A =  7.085807  0.003240 A   ALFA = 63.013237  0.035016 DEG
   B =  8.787556  0.003735 A   BETA = 86.963554  0.076038 DEG
   C = 17.870726  0.009100 A  GAMMA = 94.134857  0.035155 DEG
   UNIT CELL VOLUME =    984.40 A**3
    H   K   L SST-OBS  SST-CALC   DELTA   2TH-OBS 2TH-CALC D-OBS   FREE PARAM.
    0   0   1 0.002362 0.002362  0.000001   5.572   5.571 15.8480          40
    0   1   1 0.007750 0.007734  0.000016  10.101  10.091  8.7500          60
    0   0   2 0.009450 0.009447  0.000003  11.157  11.155  7.9240           4
    0   1   0 0.009803 0.009791  0.000012  11.364  11.357  7.7800          13
    0   1   2 0.010382 0.010400 -0.000019  11.696  11.707  7.5600          14
    1   0   0 0.012006 0.011991  0.000015  12.581  12.573  7.0300           8
    1   0   1 0.013337 0.013327  0.000011  13.263  13.258  6.6700          39
   -1   0   1 0.015386 0.015379  0.000007  14.251  14.247  6.2100           3
    0   1   3 0.017822 0.017790  0.000032  15.344  15.330  5.7700          48
    1   0   2 0.019403 0.019386  0.000017  16.014  16.007  5.5300         100
   -1   1   0          0.019441                    16.030
    1   1   1          0.021040                    16.681
    0   0   3 0.021203 0.021255 -0.000052  16.746  16.766  5.2900          14
   -1   0   2 0.023546 0.023490  0.000055  17.653  17.632  5.0200           2
    1   1   0 0.024119 0.024123 -0.000004  17.869  17.870  4.9600           1
    1  -1   1 0.025225 0.025195  0.000030  18.277  18.266  4.8500           4
    1   1   3 0.029043 0.029044 -0.000001  19.624  19.625  4.5200           2
    0   1   4 0.029910 0.029904  0.000006  19.918  19.916  4.4540           7
   -1   1   3 0.030510 0.030519 -0.000009  20.119  20.122  4.4100           7
   -1  -1   1 0.031913 0.031930 -0.000017  20.581  20.587  4.3120          24
    0   2   1 0.032650 0.032688 -0.000037  20.820  20.832  4.2630          10
    0   2   3 0.033895 0.033907 -0.000012  21.218  21.222  4.1840           2
    1  -1   2 0.035628 0.035672 -0.000045  21.760  21.774  4.0810           4
   -1   0   3 0.036282 0.036325 -0.000043  21.962  21.975  4.0440           1
    0   0   4 0.037800 0.037787  0.000012  22.422  22.418  3.9620           3
    0   2   0 0.039212 0.039163  0.000049  22.842  22.828  3.8900           3
    1   1   4 0.040156 0.040132  0.000025  23.120  23.112  3.8440           8
   -1   2   2          0.040296                    23.160
 NUMBER OF OBS. LINES =   25
 NUMBER OF CALC. LINES =   28
 M( 20)=  34  AV.EPS.= 0.0000179
 F 20 =  96.(0.007500,   28)
 M( 25)=  28  AV.EPS.= 0.0000213
 F 25 =  91.(0.008089,   34)
  M   CF. J.APPL.CRYST. 1(1968)108 
  F  CF. J.APPL.CRYST. 12(1979)60 
     0  LINES ARE UNINDEXED 
 M-TEST=   34 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=  7.08581 B=  8.78756 C= 17.87073
      ALFA= 63.013 BETA= 86.964 GAMMA= 94.135
      TOLERANCE=0.0500

      VOLUME OF INPUT CELL=    984.40 A3

       *** REDUCED-CELL *** 
      A=  7.08581 B=  8.78756 C= 15.93924
      ALFA= 87.5617 BETA= 84.3102 GAMMA= 85.8651

      VOLUME OF THE REDUCED CELL=    984.40 A3

      REDUCED FORM NUMBER = 31 INT.TAB.1,SECT. 5.1

       *** CONVENTIONAL CELL  (METRIC SYMMETRY) *** 
      TRICLINIC P
      A=  8.78756 B= 15.93924 C=  7.08581
      ALFA= 95.6898 BETA= 94.1349 GAMMA= 87.5617

      VOLUME OF THE CONVENTIONAL CELL=    984.40 A3

 IF YOU WANT TO LOOK FOR A BETTER SOLUTION YOU 
 MAY TRY TO INCREASE THE PARAMETER MERIT ABOVE    34
....OR PERHAPS THIS WAS THE BEST SOLUTION...
 USED CPU-TIME=     30.00 SEC.

COMMENT. This is a typical dominant zone example. As can be  seen
         on the output list the first 5 lines have h=0. Note that
         TREOR90 automatically deletes line no.3  from  the  base 
         line sets because it is within error limits 1/2  of  the
         first line, i.e. it does not contain  information  about
         any new parameter.It is included in the final refinement
         and output list, however.  In earlier TREOR versions the
         user had to exclude such lines from the input data.

........ E N D.........E N D...........E N D..........E N D.........

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