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****************        Documentation for TREOR90          *********************
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  PROGRAM AUTHOR - P. E. Werner.

  TO RUN TREOR :

       Simply type "treor", and you will be prompted for the name of the
  input file, the output file and a condensed output file.  These should
  be input in the form "filename.inp", "filename.out" and "filename.con",
  respectively.  In most cases, all the useful information is carried by    
  condensed output file, but in certain awkward cases it may be instructive
  to consult the full ".out" file.

      An example input data file "treor90.inp" is available in the current
  directory.

      See the following original documentation for full details ...
 


eGJJ COMMENT---SEE RULES 1, 2, 5, 9, 10, AND 11.
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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
C     JANUARY 1990
C     OBS. This is a VAX version....i.e. the subroutines ORTAL,
C          MAEG and COUNT can not be vectorized.
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 systematic
C        extinctions are found in the trial cell.
C     5) If a satisfactory solution is found, only the condensed output
C        file is needed. It contains all relevant information and only
C        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 keyword VOL is given with a negative sign all symmetries
C        are tested until a final solution is found (--if possible).
C        This option should only be used on fast computers.
C        It should NOT be used on a PC (cf. 13 below).
C     8) An algoritm for successive reduction of trial-cell volumes is
C        used in monoclinic and triclinic tests if a negative VOL is
C        given. It is based on the input cell volume limit and the number
C        of trial cells found with IQ (see keyword IQ) or more than IQ
C        indexable lines.
C     9) It is strongly recommended to give only the first (well checked
C        and accurately measured) 25 lines in the diffraction data
C        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 triclinic
C        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) Vectorization of the subroutines ORTAL, MAEG and COUNT is
C        essential in order to reduce the computing times on a
C        CONVEX 210. For a normal run on CONVEX only the keywords
C             CHOICE=X, (see key-word list) and
C             VOL=-2000,
C             END*
C        should be given after the diffraction data list.
C        Computing times of more than 1 minute is rare for monoclinic
C        or higher symmetries. Computing times of more than 5 minutes
C        for a triclinic pattern has not yet been found.
C        For a VAX computing times may be more than 50 times longer.
C        The source code for VAX is not exactly the same as for CONVEX.
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-Hagg film scanner program SCANPI (at Stockholm
C        University). The change is mainly of interest for output
C        print of 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.
C        Other key-words 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 number
C        of unindexed lines whithin the first 20 lines (i.e. used for the
C        MERIT test).
C        If less than 20 lines are available xx and y refer to the number
C        of lines used.
C
C
C
C     NOVEMBER 1988
C
C     29 11 88
C
C
C     TRIAL AND ERROR PROGRAM FOR INDEXING OF UNKNOWN POWDER PATTERNS
C
C     CUBIC-TETRAGONAL-HEXAGONAL-ORTHORHOMBIC-MONOCLINIC-TRICLINIC SYMM.
C
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 (H20)-TEST
C                   REF. SMITH,G.S. AND KAHARA,E J.APPL.CRYST 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 HAS BEEN IMPROVED IN ORDER TO DECREASE THE CPU-TIMES
C     IN SEPTEMBER 1988. THE CHANGES HAVE NO INFLUENCE ON INPUT OR OUTPUT
C     FROM THE PROGRAM, BUT CPU-TIME REDUCTIONS OF 20-50 PER CENT HAVE BEEN
C     OBSERVED.
C
C     VERSION 5. (=VERSION NOVEMBER 1988) 29/11 1988
C
C     DOMINANT ZONE TEST INTRODUCED ALSO FOR ORTHOROMBIC 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 FOR
C      THE SOLUTION (IF IT IS FOUND) I.E. FOR AN INDEXING WHERE THE
C      STOP LIMITS (SEE KEYWORDS MERIT AND NIX) ARE FULFILLED.
C      NORMALLY ONLY THE CONDENSED OUTPUT FILE IS NEEDED.
C     IF THE STOP LIMITS ARE FULFILLED THE UNIT CELL IS REFINED THREE
C      CYCLES MORE.
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      NORMALLY RERUN THE PROBLEM AFTER MODIFICATIONS OF THE INPUT DATA.)
C
C
C
C
C     IF YOU HAVE ANY QUESTIONS ABOUT THE PROGRAM, WRITE TO THE PROGRAM
C     AUTHOR..
C
C                        P.-E.WERNER
C                        DEPT. OF STRUCTURAL CHEMISTRY
C                        ARRHENIUS LABORATORY
C                        UNIVERSITY OF STOCKHOLM
C                        S-106 91 STOCKHOLM, SWEDEN
C
C
C
C                        TEL: 08 / 16 23 93
C
C
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.KRIST. 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
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
C     THIS IS A GENERAL TRIAL-AND-ERROR INDEXING PROGRAM FOR X-RAY
C     DIFFRACTION POWDER PATTERNS.(I.E. ALL SYMMETRIES INCLUDED)
C
C     IN ORDER TO REDUCE COMPUTING TIMES ON COMPUTERS WITHOUT HARDWARE
C     FLOATING POINT PROCESSORS, PARTS OF THE PROGRAM HAS BEEN WRITTEN
C     FOR INTEGER CALCULATIONS.
C
C
C     THE PARAMETERS GIVEN AS NORMAL VALUES IN THE KEYWORD LIST BELOW SHOULD
C     BE CONSIDERED AS AN IMPORTANT PART OF THE PROGRAM. THEY ARE BASED ON
C     EXPERIENCE FROM A GREAT NUMBER OF SUCCESSFUL RUNS ON STRUCTURES
C     CONFIRMED BY SINGLE CRYSTAL DATA. THE PARAMETERS VOL AND CEM, HOWEVER,
C     SHOULD BE SELECTED FOR THE 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
C     MOST OF THE POWDER PATTERNS USED HAVE BEEN OBTAINED BY FOCUSING
C     GUINIER-HAGG CAMERAS. THE PHOTOGRAPHS HAVE BEEN MEASURED BY..
C                      1. THE METHOD DESCRIBED BY HAEGG,G. REV.SCI.INSTR.
C     18(1947)371 AND WESTMAN,S AND MAGNELI,A. ACTA.CHEM.SCAND. 11(1957)1587
C                      2. THE METHOD DESCRIBED BY MALMROS,G AND WERNER,P-E.
C     ACTA.CHEM.SCAND. 27(1973)493
C                      3. THE FILMSCANNER SYSTEM SCANPI (WRITTEN BY P.-E.
C     WERNER FOR GUINIER SCANNER LS18.)
C
C     THE PROGRAM HAS ALSO BEEN TESTED ON A LARGE NUMBER OF NBS-DATA
C     (JCPDS-DATA)
C
C     THE ACCURATE DATA OBTAINED BY NBS (-NATIONAL BUREAU OF STANDARDS-)
C     IS CLEARLY SUFFICIENT FOR SUCCESSFUL POWDER INDEXING (IN SPITE OF THE
C     FACT THAT THEY ARE NOW USUALLY OBTAINED BY POWDER DIFFRACTOMETERS)
C     THE FOLLOWING CITATIONS, HOWEVER, SHOULD BE EMPHASIZED....
C
C     "THE PARAMOUNT IMPORTANCE OF RESOLUTION FOR INDEXING WORK EXPLAINS
C      THE HIGH SUCCESS RATE FOR FOCUSSING CAMERA DATA, ESPECIALLY FROM
C      GUINIER-HAGG INSTRUMENTS, WHOSE RESOLUTION CAN ONLY BE DESCRIBED
C      AS SUPERB. IT IS RATHER LESS COMMON (AND CONSIDERABLY MORE EXPEN-
C      SIVE) TO OBTAIN AS GOOD RESOLUTION WITH DIFFRACTOMETER DATA."
C
C     "POWDER INDEXING IS NOT LIKE STRUCTURE ANALYSIS, WHICH WORKS WELL
C      ON GOOD DATA, AND WILL USUALLY GET BY ON POOR DATA GIVEN A LITTLE
C      MORE TIME AND ATTENTION. POWDER INDEXING WORKS BEAUTIFULLY ON
C      GOOD DATA, BUT WITH POOR DATA IT WILL USUALLY NOT WORK AT ALL."
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. A ZERO POINT ERROR IS MUCH MORE SERIOUS THAN STATISTICAL
C              ERRORS 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
C     AN INDEXING ALGORITHM CANNOT BE STATED RIGOROUSLY BECAUSE OF THE
C     UNPREDICTABLE DISTRIBUTION OF UNOBSERVED LINES AND THE ERRORS OF
C     MEASUREMENTS. THEREFORE, IT IS EXPECTED THAT VARIOUS METHODS MAY BE
C     USEFUL FOR VARIOUS POWDER PATTERNS. FOR EXAMPLE, A MULTITUDE OF
C     NON-SYSTEMATIC EXTINCTIONS MAY NOT APPRECIABLY AFFECT THE POWER OF
C     TRIAL-AND-ERROR METHODS.
C
C     THE LEAST-SQUARES REFINEMENT OF THE UNIT CELL DIMENSIONS SHOULD NORMALLY
C     NOT BE CONSIDERED AS AN ULTIMATE ONE. THE MAIN PURPOSE OF THE PROGRAM
C     IS TO FIND THE UNIT CELL. (CF. REF./REFINEMENT OF UNIT CELL/ GIVEN ABOVE)
C
C     A LIMITED NUMBER OF NONSENSE CELLS MAY BE PRINTED ON THE OUTPUT LIST.
C     YOU SHOULD LOOK FOR MAX. FIGURE OF MERIT AND MIN. NUMBER OF UNINDEXED
C     LINES.
C     ... WARNING!....YOU SHOULD NOT ACCEPT UNINDEXED  LINES UNLESS
C     YOU ARE ABLE TO EXPLAIN THEM. ON THE OTHER HAND YOU SHOULD NOT PUT IN
C     UNCERTAIN (DOUBTFUL) LINES IN THIS PROGRAM. THEY MAY BE TESTED LATER
C     BY ANY REFINEMENT PROGRAM (EX. PROGRAM PIRUM. SEE REF. ABOVE)
C
C
C
C
C     I N P U T   D A T A
C
C
C     LINE ONE.   TITLE
C
C                        ANY TEXT IN COL. 2-80
C
C     LINE SET TWO.      FORMAT(F16.6,3X,A4)
C                        SQ (=SINE SQUARE THETA) IN THE FIELD F16.6 AND
C                        INTENSITY INFORMATION IN THE A4 FIELD.
C                        THE INTENSITY IN THE A4 FIELD IS OPTIONAL. (IT
C                        IS NEVER USED BY THE INDEXING PROGRAM.)
C                        IT IS ALSO POSSIBLE TO USE OTHER TYPES OF INPUT
C                        DATA IN THE F16.6 FIELD. (AVOID COL.1) SEE KEYWORD
C                        CHOICE BELOW.
C                        THE SQ DATA MUST BE GIVEN IN ORDER, STARTING WITH
C                        THE LOW ORDER LINES.
C                        GENERALLY THE FIRST 20-30 LINES SHOULD BE USED.
C                        REMAINING LINES MAY BE USED IN LATER FINAL
C                        REFINEMENTS.(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 (OBS. CAPITAL LETTERS) ARE LISTED BELOW
C     2. YOU MUST NOT FORGET =
C     3. THE VALUE MAY BE GIVEN AS INTEGER OR REAL. (FREE FORMAT)
C     4. YOU MUST NOT FORGET , (---THE COMMA)
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 PARAMETER
C     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 may be used...See the comments
C     on the top of this list. Then only parameters such as MERIT,
C     NIX, IDIV and in exeptional cases D1, SSQTL and/or D2 may be
C     changed if indexing is not successful. Usually the main problem,
C     however, is the quality of your diffraction data.
C
C
C
C     THE STANDARD PROCEDURE IS TO START WITH THE HIGH SYMMETRIES:
C     CUBIC, TETRAGONAL, HEXAGONAL AND ORTHORHOMBIC..(IN ONE JOB)
C     NEXT THE MONOCLINIC SYMMETRY SHOULD BE TRIED. MORE THAN ONE JOB MAY
C     BE NEEDED..SUCCESSIVELY INCREASING THE NUMBER OF BASE LINE SETS,
C     AND CELL VOLUME (SEE KEYWORDS: VOL, CEM AND MONOSET )
C
C     IF THE FORMULA WEIGHT AND DENSITY ARE KNOWN, THEY SHOULD BE USED
C     (SEE KEYWORDS: DENS, EDENS AND MOLW ). THE CPU-TIME NEEDED WILL
C     THEN USUALLY BE STRONGLY REDUCED. (UNFORTUNATELY THEY ARE USUALLY
C     NOT WELL KNOWN AND THEREFORE THEY HAVE NOT BEEN USED VERY MUCH
C     IN OUR TEST RUNS.)
C
C
C
C
C
C     LINE SET THREE EXAMPLES:
C
C     EXAMPLE 1.   NEXT LINE (EXCEPT C IN COL. 1) REPRESENTS A LINE SET THREE.
C     END*
C
C     THIS IS A NORMAL FIRST RUN. (CUBIC,TETRAGONAL,HEXAGONAL AND ORTHORHOMBIC
C     SYMMETRIES ARE TRIED)
C     IT MAY BE RECOMMENDED TO TRY A SMALLER VOL LIMIT EVEN IF A SOLUTION
C     WITH ACCEPTABLE FIGURE OF MERIT HAS BEEN OBTAINED. SOMETIMES IT IS
C     DIFFICULT TO SEE THE NECESSARY TRANSFORMATIONS BETWEEN A HIGH SYMMETRY
C     UNIT CELL OF TOO LARGE DIMENSIONS AND THE PRIMITIVE ONE.
C
C
C     EXAMPLE 2. NEXT TWO LINES (NOT C IN COL. 1) IS A LINE SET THREE.
C     KS=0,THS=0,OS1=0,
C     CEM=20, V O L = 1000 , MONO=130,END*
C
C     THIS IS A TYPICAL FIRST MONOCLINIC TRIAL.(SEE KEYWORD MONO)
C     NOTE THAT IT IS IRRELEVANT IF YOU GIVE 'CEM=20.0' OR 'CEM=20' ETC.
C
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 TO 1500
C
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 WEIGHT,
C     THE COMPUTING TIME WILL BE MUCH REDUCED. THIS IS ALSO STRONGLY
C     RECOMMENDED IF YOU EXPECT THAT THE LATTICE CONTAINS A DOMINANT
C     ZONE I.E. IF IN A TEST RUN YOU GET A LARGE NUMBER OF TRIAL CELLS
C     WHEN USING THE KEYWORD SHORT=1. LOOK AT THE END OF THE OUTPUT LIST.
C
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. TIMECONSUMING)(SEE. KEYWORD TRIC)
C     IT IS RECOMMENDED TO ASK FOR A DE WOLFF FIGURE OF MERIT OF 20
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     WARNING. IF THE TRUE UNIT CELL HAS A SMALL VOLUME, FOR EXAMPLE
C              250 A**3 AND VOL=2000 IS USED, THE CORRECT SOLUTION MAY
C              BE LOST IN THE TRIAL PROCESS. THE REASON IS THAT
C              A GREAT NUMBER OF LARGE TRIAL CELLS MAY ERRONEOUSLY
C              INDEX MORE LINES THAN THE CORRECT (BUT NOT REFINED) CELL.
C     WARNING. ESTIMATION OF THE UNIT CELL VOLUME FROM THE RELATIONS
C              VOL(MONOCLINIC CELL)= 20*D(20)**3 (D(20)=THE D-VALUE OF THE
C              20TH LINE) AND VOL(ORTHORHOMBIC)=31*D(20)**3 ARE MUCH
C              LESS RELIABLE THAN THE CORRESPONDING RELATION FOR
C              THE TRICLINIC SYMMETRY.
C              VOL(TRICLINIC)=13.39*D(20)**3
C              I.E. TRICLINIC STRUCTURES HAVE NO SYSTEMATIC EXTINCTIONS!
C              FOR STRUCTURES CONTAINING ATOMS WITH GREAT DIFFERENCES IN
C              SCATTERING FACTORS (EG. METAL-ORGANIC STRUCTURES) THE
C              GENERAL RULE MAY FAIL ALSO IN A TRICLINIC CASE.
C     REF: SMITH,G.S. J.APPL.CRYST 10(1977)252
C
C
C     IT IS USUALLY EASY TO PUT IN A KNOWN (OR EXPECTED) CELL EDGE INTO
C     THE PROGRAM. EXAMPLE: A MONOCLINIC TRIAL IS WANTED, WITH THE RESTRICTION
C     THAT ONE CELL AXIS IS X.XXX A. USUALLY THIS D-VALUE (IF KEYWORD CHOICE=4
C     IS USED) OR THE CORRESPONDING SINE SQUARE THETA (IF CHOICE=0, DEFAULT)
C     CAN BE INCLUDED IN LINE SET TWO. ASSUME IT WILL BE PUT IN AS LINE
C     NUMBER TWO (-THE LINES MUST BE GIVEN IN THE ORDER OF INCREASING BRAGG-
C     ANGLES-). THEN YOU ONLY NEED TO PUT IN....
C     ...MH2=1, MK2=1, ML2=0, MS2=1,.....(SEE THE KEYWORDS)
C     THEN THE LINE WILL BE USED ONLY AS THE A-AXIS OR (THE UNIQUE) B-AXIS
C     IN A MONOCLINIC TEST. (IF MH2=0 IS USED, IT WILL ONLY BE TESTED AS
C     B-AXIS ETC.)
C     CONCLUSION: IT IS USUALLY VERY EASY TO PUT IN PRIOR KNOWLEDGE AND
C     CONSTRAINTS -FOR EXAMPLE DENSITY- INTO THE PROGRAM.
C     (THIS STATEMENT IS MADE BECAUSE OF SOME MISUNDERSTANDINGS THAT HAS
C     APPEARED IN THE 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 CELL
C     THAT WILL SATISFY THE CRITERIA SET BY THE KEYWORDS NIX AND MERIT
C     ARE FULFILLED. ALTHOUGH THE TRIAL CELLS WILL BE ORDERED ACCORDING
C     TO PRIORITY RULES (MAX. NUMBER OF INDEXABLE LINES AND MIN. VOLUMES)
C     IT IS NOT A GUARANTEE THAT THE FIRST REFINED CELL GIVES A CORRECT
C     SOLUTION.
C
C     THE MAIN RULE IS THAT IF ALL THE FIRST TWENTY LINES ARE INDEXED
C     AND THE DE WOLFF FIGURE OF MERIT M(20) IS GREATER THAN 9, THEN
C     THE INDEXING PROBLEM IS IN PRINCIPLE SOLVED. THIS DOES NOT MEAN
C     THAT THE CELL IS REDUCED, THAT A CELL AXIS MAY NOT BE DOUBLE ETC.,
C
C
C
C     UNIT CELLS OBTAINED BY THIS PROGRAM SHOULD BE CAREFULLY CHECKED...
C
C     A. IF THE DE WOLFF FIGURE OF MERIT M(20) IS LESS THAN 10 OR MORE
C        THAN ONE LINE IS UNINDEXED WITHIN THE 20 FIRST OBSERVED LINES,
C        THE SOLUTION IS PROBABLY MEANINGLESS. --TRY NEXT STEP IN THE
C        STRATEGY (SEE ABOVE)
C
C     B. FOR COMMON FACTORS IN THE QUADRATIC FORMS.
C        FOR EXAMPLE A TETRAGONAL PATTERN MAY HAVE
C        H*H + K*K = 5*N   I.E. THE A-AXIS IS 2.3607 (SQUARE ROOT OF 5)
C        TIMES SHORTER THAN GIVEN ON THE OUTPUT LIST.
C        OBVIOUSLY IF FOR EXAMPLE ALL H,K OR L ARE EVEN, THE CORRE-
C        SPONDING CELL AXIS SHOULD BE DIVIDED BY TWO. THIS MAY OCCUR
C        IF A TOO LARGE VOL PARAMETER HAS BEEN GIVEN.
C
C     C. IF THE UNIT CELL OBTAINED IS CENTERED, DERIVE A PRIMITIVE CELL.
C        (COMPUTER PROGRAMS ARE ANNOUNCED FROM NBS..)
C        (COMPUTER PROGRAM USED AT SU (STOCKHOLM UNIVERSITY): MODCELL)
C
C     D. REDUCE THE PRIMITIVE CELL AND DERIVE THE CONVENTIONAL CELL.
C        (NBS.. PROGRAM, SEE ABOVE)
C        (PROGRAM AT SU:  REDUCT)
C
C     E. HEXAGONAL AND TETRAGONAL CELLS ARE SOMETIMES INDEXED AS ORTHO-
C        RHOMBIC. FOR EXAMPLE   A = B * 1.7321 I.E. A POSSIBLE HEXAGONAL
C        CELL.
C
C     F. CHECK FOR GEOMETRICAL AMBIGUITIES. SEE REFERENCE LIST ABOVE.
C        IT IS ALSO STRONGLY RECOMMENDED TO CHECK CUBIC, TETRAGONAL AND
C        HEXAGONAL SOLUTIONS BY AN ORTHORHOMBIC TEST. PUT KS=0 AND THS=0
C        AND RUN TREOR ONCE AGAIN. THERE ARE TWO REASONS FOR THIS PROCEDURE.
C        1. IT MAY HELP YOU TO IDENTIFY GEOMETRICAL AMBIGUITIES.
C        2. WE HAVE FOUND THAT SOMETIMES VERY SMALL ORTHORHOMBIC UNIT
C           CELLS CAN BE INDEXED IN AN ACCEPTABLE WAY (I.E. FULFILL
C           THE DE WOLFF CRITERIA) BY A LARGER UNIT CELL OF HIGHER
C           SYMMETRY. ALTHOUGH THE UNIT CELLS ARE SOMETIMES RELATED TO
C           EACH OTHER, THE RELATIONS ARE OFTEN DIFFICULT TO DISCOVER
C           AND IT IS THEREFOR VERY CONVENIENT TO LET TREOR DERIVE
C           BOTH SOLUTIONS.
C
C     G. OBS. THE DE WOLFF FIGURE OF MERITS ARE DERIVED FROM THE ASSUMP-
C        TION THAT NO SYSTEMATIC EXTINCTIONS OCCURR AND ALL LINES ARE
C        INDEXED. WARNING. A HIGH FIGURE OF MERIT HAS NO MEANING UNLESS
C        THE LINES ARE INDEXED.
C        THE DE WOLFF FIGURE OF MERIT WILL INCREASE IN THE FINAL
C        REFINEMENTS WHEN SYSTEMATIC EXTINCTIONS (IF THEY EXIST) ARE
C        TAKEN INTO ACCOUNT.
C
C     H. IF POSSIBLE, USE THE DENSITY AND FORMULA WEIGHT TO CHECK THAT
C        THE UNIT CELL CONTAINS AN INTEGRAL NUMBER OF FORMULA UNITS.
C
C     I. IF A CELL AXIS IS MORE THAN 20 A....BE VERY SUSPICIOUS!
C        WE HAVE FOUND THAT THE DE WOLFF FIGURE OF MERIT TEST MAY FAIL
C        IN SUCH CASES.
C
C     J. IF ONE CELL EDGE IS MUCH SHORTER THAN THE OTHERS..BE SUSPICIOUS!
C        IT MAY CAUSE A DOMINANT ZONE PROBLEM. THE DE WOLFF FIGURE OF
C        MERIT TEST MAY FAIL. IF POSSIBLE, PUT IN DENSITY AND FORMULA
C        WEIGHT (KEYWORDS:DENS,EDENS AND MOLW) AND CHANGE THE PARAMETERS
C        NIX AND MERIT TO 0 AND 100 RESPECTIVELY. THEN MORE "SOLUTIONS"
C        MAY BE OBTAINED.
C
C     K. IF A TABLE STARTS WITH....NOT REFINED UNIT CELL...
C        TWO PARAMETERS ARE PROBABLY ALMOST IDENTICAL (THE SYMMETRY MAY
C        BE HIGHER) AND THE TRIAL CELL PARAMETERS ARE USED TO PRINT THE
C        LIST.
C
C     L. IF NO SATISFACTORY SOLUTION (SEE THE KEYWORDS NIX AND MERIT)
C        ARE FOUND, THE PROGRAM WILL END WITH A TABLE CONTAINING A
C        DIFFERENCE ANALYSIS. THE PROGRAM IS DESCRIBED IN Z.KRIST 120
C        (1964) P.381-382 (WERNER,P.-E.) WHERE IT IS NAMED PROGRAM I1.
C        THE MOST INTERESTING DIFFERENCES ARE THOSE THAT HAVE HIGH
C        MULTIPLICITIES (ON THE TOP OF THE LIST) AND ARE NOT TOO SMALL
C        (TO THE RIGHT ON THE LIST).- IN THE PRESENT STATE OF THE
C        PROGRAM, THE DIFFERENCE TABLE IS USUALLY NOT NEEDED. IF IT
C        APPEARS YOU SHOULD USUALLY PROCEED WITH THE NEXT STEP IN THE
C        STRATEGY LIST.
C
C     M. WHY NOT SOLVE THE CRYSTAL STRUCTURE FROM YOUR POWDER DATA ?
C        THIS MAY BE 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 H GREATER THAN OR
C                             EQ. TO K GREATER THAN OR EQ. TO L FOR 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 H GREATER THAN OR
C                             EQ. 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 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 H GREATER THAN OR
C                             EQ. TO K GREATER THAN OR EQ. 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 ORTHOROMBIC BASE LINES ARE
C                        (1,2,3) (1,2,4) (1,2,5) (1,3,4) (2,3,4) AND (1,2,6)
C
C                        IF THE PARAMETER    SELECT=0
C                        PARAMETER 'SELECT' SEE 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 H GREATER THAN OR
C                             EQ. TO L FOR THIS LINE.
C                             THIS IS ALSO VALID IF THE 'SELECT' PARAMETER
C                             IS USED. (SEE BELOW)
C
C     MS1     =2         MAX ABS(H)+K+L FOR THIS LINE.
C                        THE NORMAL (AND FAST) WAY TO TEST ONE EXPECTED CELL
C                        EDGE PARAMETER IS TO PUT IT IN AS Q NUMBER ONE (CARD
C                        SET TWO) AND SET MH1=1,MK1=1,ML1=0,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 THE PARAMETER 'SELECT' IS LESS THAN 6
C
C                        PARAMETER 'SELECT' SEE BELOW.
C
C
C     MONOSET =0         THIS PARAMETER MAKES IT POSSIBLE TO USE MORE THAN 3
C                        SETS OF BASE LINES IN THE MONOCLINIC TRIALS.
C                        IF MONOSET IS:
C                        GREATER THAN 3 THE BASE LINE SET (1,3,4,5) WILL BE USED
C                        GREATER THAN 4 THE BASE LINE SET (1,2,3,6) WILL BE USED
C                        GREATER THAN 5 THE BASE LINE SET (2,3,4,5) WILL BE USED
C                        GREATER THAN 6 THE BASE LINE SET (1,2,3,7) WILL BE USED
C                        THUS MAX 7 BASE LINE SETS CAN BE USED.
C
C     MONOGAM=1          THE BEST 5 TRIAL PARAMETER SETS STORED
C                        (SEE PARAMETER 'IQ') FOR EACH BASE LINE SET WILL BE
C                        REFINED BEFORE NEXT BASE LINE SET IS TRIED.
C
C                        IF MONOGAM=0 ALL BASE LINE SETS ARE TRIED BEFORE
C                        ANY REFINEMENT IS PERFORMED.
C
C                        THE PARAMETER IS ONLY USED IN THE 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 'MERIT' AND 'NIX'. THUS COMPUTER TIME CAN BE
C                        SAVED.
C
C     MONO    =0         MAX BETA ANGLE ALLOWED IN A MONOCLINIC CELL.
C                        OBS. NO MONOCLINIC TEST IF MONO=0
C                        (SEE ALSO KEYWORD SHORT)
C
C     SHORT   =1         SHORT AXIS TEST.
C                        THE PARAMETER IS ONLY VALID 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 THE PARAMETER
C                        MONO A NEGATIVE SIGN.
C
C
C
C                        * * * * * * * * * * * * * * * * * * * * * * * * * * *
C
C     USE     =19       -OR EQ. TO THE NUMBER OF INPUT LINES IF THERE ARE LESS
C                        THAN 19 LINES,
C                       -OR EQ. TO THE NUMBER OF LINES WITH SINE SQUARE(THETAS)
C                        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 THIS PARAMETER YOU SHOULD
C                             ALSO CHANGE THE PARAMETER IQ.
C
C     IQ      =USE-3     THE NUMBER OF INDEXABLE 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 THE
C                        PARAMETER   LIST=1
C
C     LIST    =0         SEE. ABOVE.
C
C     SELECT  =0         IF 'SELECT' IS NON ZERO THE ORTHORHOMBIC BASE LINES ARE
C                        (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        FIGURE OF MERIT REQUIRED AS STOP LIMIT.
C                        THE FIGURE OF MERIT IS FOR AN ORTHORHOMBIC CELL DEFINED
C                        BY DE WOLFF,P.M., J.APPL.CRYST. 1(1968)108-113.
C                        ( FOR THE CUBIC ,TETRAGONAL AND HEXAGONAL SYMMETRIES
C                        ARE THE DIFFERENT QUADRATIC FORMS AS GIVEN IN
C                        INT. TABL. X-RAY CRYST.(1968) VOL.2 P.109-145 USED IN
C                        THE CALCULATION OF THE NUMBER OF THEORETICAL LINES.)
C
C                        OBS. THE FIGURE OF MERIT CALCULATIONS ARE NOT STRICTLY
C                        VALID UNLESS ALL TWENTY FIRST LINES ARE INDEXED.
C
C
C     NIX     =1         IF A CELL AFTER LEAST SQUARES REFINEMENT HAS A FIGURE
C                        OF MERIT EQ. TO OR GREATER THAN THE PARAMETER  'MERIT'
C                        AND THE NUMBER OF NOT INDEXABLE LINES AMONG THE 'USE'
C                        FIRST LINES ARE LESS THAN OR EQ. TO 'NIX' THE
C                        CALCULATIONS ARE STOPPED.
C
C                        OBS. OTHERWISE THE 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 IT IS RECOMMENDED TO TRY IDIV=0.
C
C
C     WAVE    =1.5405981 WAVE LENGTH. (IN ANGSTROEM)
C                        AS A RULE ONE SHOULD NEVER CHANGE WAVE FROM 1.5405981.
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 on the top of this list.
C
C
C
C     CEM     =25        MAX CELL EDGE (IN ANGSTROEM)
C                        THE COMPUTING TIME IS STRONGLY DEPENDENT ON THE
C                        VOL AND CEM PARAMETERS. THEREFORE,IF POSSIBLE
C                        PUT IN SMALLER VALUES (AT LEAST IN MONOCLINIC TRIALS)
C
C     D1      =0.0002    DEFINED AS FOR PROGRAM PIRUM.
C                        (WERNER P.E. ARKIV KEMI 31(1969)513-516)
C
C     SSQTL   =0.05      DEFINED AS FOR PROGRAM PIRUM.
C
C     D2      =0.0004    DEFINED AS FOR PROGRAM PIRUM.
C                        A LINE IS CONSIDERED AS INDEXED IF..
C                        SINE SQUARE THETA IS LESS THAN 0.05 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 0.05 AND
C                        THE CORRESPONDING DIFFERENCE IS LESS THAN D2.
C                        OBS. THE PARAMETERS D1,SSQTL AND D2 ARE USED IN THE
C                             TRIAL INDEXING PART AS WELL AS THE LEAST-SQUARES
C                             REFINEMENTS.
C                        OBS. 'D1,SSQTL AND D2' ARE DEPENDENT ON 'WAVE'
C                        OBS. THE PARAMETER D2 IS ALSO USED IN THE DIFFERENCE
C                             ANALYSIS.
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'-SPACING IN ANGSTROEM)
C                              =2   SQ=THETA      ('THETA'=BRAGG ANGLE IN DEG.)
C                              =3   SQ=2*THETA
C                              =4   SQ=D
C                        OBS. IF 'CHOICE' IS NON ZERO IT IS ALWAYS POSSIBLE TO
C                             USE WAVE=1.54051 (THE NORMAL VALUE)
C
C     DENS    =0         DENSITY NOT USED.
C                        IF ONLY AN INTEGRAL NUMBER OF MOLECULES IN THE UNIT
C                        CELL IS ACCEPTED THE PARAMETERS DENS,EDENS AND MOLW
C                        MAY BE USED.      (ON YOUR OWN RESPONSIBILITY)
C                        DENS EQ. DENSITY IN GRAM PER CM**3
C
C     EDENS   =0         NOT USED UNLESS DENS EQ. NON ZERO.
C                        EDENS EQ. MAX. DEVIATION IN THE PARAMETER DENS.
C                        OBS. DENS AND EDENS ARE USED IN TRIAL CALCULATIONS
C                        I.E. THEY ARE USED IN TESTS ON NON REFINED UNIT CELLS.
C                        IT IS THEREFORE RECOMMENDED TO USE AN EDENS WHICH IS
C                        THE EXPECTED MAX. DEVIATION IN DENS PLUS 5-10 PER CENT
C                        OF DENS. OBS. THE CHOICE OF EDENS SHOULD BE DEPENDENT
C                        ON THE QUALITY OF YOUR DIFFRACTION DATA.
C
C     MOLW    =0         NOT USED UNLESS DENS ( AND EDENS ) EQ. NON ZERO
C                        MOL. WEIGHT IN A.U. (OBS CRYSTAL WATER INCLUDED)
C
C                        THE PARAMETERS DENS,EDENS AND MOLW (IF KNOWN) MAY BE
C                        USED IN MONOCLINIC AND TRICLINIC  TESTS IN ORDER TO
C                        REDUCE THE COMPUTER TIME NEEDED. IT IS NOT RECOMMENDED
C                        TO USE THESE PARAMETERS FOR ORTHORHOMBIC AND HIGHER
C                        SYMMETRIES.
C
C     TRIC     =0        NO TRICLINIC TEST.
C                        IF TRIC=1 ALL HIGHER SYMMETRY TESTS ARE OMITTED AND
C                        A (TIMECONSUMING) TRICLINIC TEST IS MADE.
C                        IT IS PRESUPPOSED THAT ALL HIGHER SYMMETRIES HAVE
C                        BEEN TRIED IN EARLIER RUNS. ALTHOUGH IT IS IN
C                        PRINCIPLE POSSIBLE TO INDEX ANY PATTERN AS TRICLINIC,
C                        THE INDEXING ALGORITHM USED HERE IS MORE
C                        EFFECTIVE FOR TRUE TRICLINIC THAN FOR PSEUDO-
C                        TRICLINIC PATTERNS. FOR EXAMPLE A MONOCLINIC PATTERN
C                        MAY BE CORRECTLY INDEXED BY A TRICLINIC CELL (USING
C                        TRIC=1) BUT THIS IS NOT THE RECOMMENDED PROCEDURE.
C                        FURTHERMORE, THE TRICLINIC TEST IS TIMECONSUMING
C                        (TYPICAL 10-20 MINUTES CPU-TIME ON A VAX 11/750).
C                        OBS. FOR A TRUE TRICLINIC CELL THE PARAMETER VOL
C                        MAY BE GIVEN THE ESTIMATED VALUE (C.F. THE WARNINGS
C                        GIVEN ABOVE -SEE  S T R A T E G Y....) PLUS
C                        200 A**3.
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     POINTS TO REMEMBER :
C 
C     (1) Do not forget to rerun a problem also when a reasonable solution is
C         found, changing MERIT and/or NIX in steps.  Note that a main
C         difference between TREOR90 and most of the other indexing programs,
C         is that TREOR may stop when a reasonable solution, not always the
C         best one is found.  PC 486DX computers are so fast that everybody
C         can afford to rerun problems.
C     (2) The most important Key-words for general users are CHOICE, VOL, MERIT,
C         NIX, IDIV, D1 and D2.  It may be a standard procedure to increase D1     
C         from 0.0002 to 0.0003, and D2 from 0.0004 to 0.0005 if no solution is
C         found.  OBS...only if the indexing fails.
C     (3) The normal run should always be a TREOR90 run i.e. VOL=a negative
C         number.    Standard:   VOL=-2000.
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 FOR VAX COMPUTERS. 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, E.H.EVANS, AND B.PARETZKIN

   STANDARD X-RAY DIFFRACTION POWDER PATTERNS
   SECTION 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 THEREFOR WILL STOP.

 3.THE MONOGRAPH 25 SECTION 17 CONTAINS

    2  CUBIC PATTERNS
    5  TETRAGONAL PATTERNS
    4  HEXAGONAL PATTERNS
   19  ORTHORHOMBIC PATTERNS
   18  MONOCLINIC PATTERNS AND
    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 IT IS USUALLY NECCESSARY TO HAVE
      SINGLE CRYSTAL DATA. FOR TRICLINIC CELLS THE LIMIT SHOULD BE
      ABOUT 20 A.
   B. THE MONOCLINIC NACLO4*H2O (P.68) BECAUSE THE SUBSTANCE IS VERY
      UNSTABLE (COMMENTED IN THE NBS-REPORT) AND THE DATA QUALITY IS
      THEREFOR LOW. IT CAN ONLY BE INDEXED BY TREOR IF SOME SPECIAL
      'TRICKS' ARE USED (A 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 CRYSTALLOGRAPHIC
      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 16.0. 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 WEIGTH 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
   FORMULA WEIGHT AND DENSITY WILL USUALLY CONSIDERABLY REDUCE THE
   COMPUTING TIMES AND MAKE THE PROGRAM MORE POWERFUL, BUT IT IS MY
   EXPERIENCE THAT INDEXING PROBLEMS USUALLY HAVE TO BE SOLVED BEFORE
   ANY ACCURATE KNOWLEDGE ABOUT COMPOSITION AND DENSITY ARE KNOWN).

   THE MONOCLINIC PATTERN C4H6HG2O4 (P.51) IS AN EXAMPLE WHERE THE
   MONOCLINIC TEST FAILS BUT A CORRECT PRIMITIVE CELL CAN BE FOUND BY
   THE TRICLINIC TEST. THE TRICLINIC CELL IS EASILY REDUCED TO THE
   CORRECT MONOCLINIC ONE BY THE REDUCTION PROGRAM.


   THE CPU TIMES REPORTED ABOVE REFER TO A VAX 11/750.

   ON CONVEX 210 THE CPU TIMES ARE ABOUT 20-50 TIMES LESS.

   ON IBM PC/AT THE CPU TIMES ARE ABOUT 10-20 TIMES MORE.

   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.........