      PROGRAM LAZYP
!*** modified to run on VAX at BNL -- B. Toby 1/86 (changes noted by !)
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C                                                                     C
C                                                                     C
C               L  A  Z  Y    P  U  L  V  E  R  I  X                  C
C                                                                     C
C                                                                     C
C                    ( 1 DEC.  1977  )                                C
C                                                                     C
C                                                                     C
C     A PROGRAMME TO CALCULATE THEORETICAL X-RAY AND NEUTRON          C
C                DIFFRACTION POWDER PATTERNS                          C
C                                                                     C
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C                                                                     C
C A U T H O R S                                                       C
C                                                                     C
C        KLAUS YVON, WOLFGANG JEITSCHKO  AND  ERWIN PARTHE            C
C                                                                     C
C        ADDRESS                                                      C
C        LABORATOIRE DE CRISTALLOGRAPHIE AUX RAYONS-X                 C
C        UNIVERSITE DE GENEVE                                         C
C        24 QUAI ERNEST ANSERMET                                      C
C        CH 1211 GENEVA 4  SWITZERLAND                                C
C                                                                     C
C        TELEPHONE    (022) 21 93 55                                  C
C                                                                     C
C        ADAPTED TO B6700 AT UCSD, HANS F. BRAUN, 7 FEB. 1979
C        ADAPTED TO CDC 7600 AT BNL, D. E. COX, DEC. 1984              C
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C                                                                     C
C D E S C R I P T I O N OF THE PROGRAMME (FOR A SUPPLEMENTARY         C
C                  DESCRIPTION SEE J.APPL.CRYST. (1977), 10, P 73-74) C
C                                                                     C
C        LAZY PULVERIX CONSISTS OF TWO PROGRAMMES                     C
C                  LAZY      DECODES THE INPUT DATA AND PREPARES      C
C                            THE DATA FILE FOR PULVERIX ON UNIT ILU.  C
C                  PULVERIX  READS THE INPUT FILE ON UNIT ILU AND     C
C                            CALCULATES THE POWDER PATTERN.           C
C                                                                     C
C                                                                     C
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C                                                                     C
C C A R D  SUMMARY                                                    C
C                                                                     C
C        GENERAL REMARKS                                              C
C                                                                     C
C          CALCULATIONS FOR SEVERAL STRUCTURES MAY BE DONE IN ONE RUN,C
C        THE ORDER IN WHICH THE DATA CARDS ARE GIVEN WITHIN A SET IS  C
C        NOT IMPORTANT. WHEN READING THE DATA CARDS, THE PROGRAMME    C
C        IDENTIFIES THE KIND OF DATA CARD BY LABELS IN COLUMNS 1-6    C
C         (E.G.  TITLE, CONDIT, CELL, SPCGRP ETC.)                    C
C        ONE END CARD MUST TERMINATE EACH SET AND ONE FINISH CARD     C
C        MUST FOLLOW THE LAST END CARD.                               C
C                                                                     C
C        THE FORMAT OF THE TITLE-, CELL-, LATICE-, SYMTRY-, SPCGRP-,  C
C        ATOM-, END- AND FINISH- CARD  IS COMPATIBLE WITH THE         C
C        CORRESPONDING FORMAT  OF THE X-RAY 76 PROGRAMME SYSTEM,      C
C        EXCEPT SMALL DIFFERENCES IN CERTAIN PRESCRIPTIONS (SEE CELL- C
C        AND ATOM- CARD)                                              C
C        THE MINIMUM OF INPUT CARDS MUST CONTAIN A TITLE-, CELL-,     C
C        SPCGRP-, ATOM-, END- AND FINISH-CARD.                        C
C        THE SPCGRP-CARD MAY BE REPLACED BY LATICE AND SYMTRY CARDS   C
C          AND VICE VERSA.                                            C
C                                                                     C
C                                                                     C
C *********************                                               C
C * T I T L E  CARD   *       TITLE                                   C
C *********************                                               C
C                                                                     C
C   FORMAT(A2,A3,1X,17A4)                                             C
C   COLS                                                              C
C   1- 5  TITLE     PUNCH CARD LABEL *TITLE*                          C
C   7-74  COMPND    ANY ALPHANUMERIC INFORMATION  (FOR INSTANCE THE   C
C                   NAME OF THE SUBSTANCE)                            C
C                                                                     C
C *********************                                               C
C * C O N D I T  CARD *       EXPERIMENTAL CONDITIONS                 C
C *********************                                               C
C                                                                     C
C   FORMAT(3A2,4X,A4,F6.0,2F5.0,1X,A1,I2,A2,1X,A1)                    C
C   COLS                                                              C
C   1- 6  CONDIT    PUNCH CARD LABEL  *CONDIT*                        C
C  11-14  SYMWL     SYMBOL FOR WAVELENGTH                             C
C                             ADJUST TO THE LEFT OF THE FIELD.        C
C                             EXAMPLE                                 C
C                             CUA1 = COPPER K ALPHA1 RADIATION.       C
C                             THE LIST OF ALLOWED SYMBOLS IS GIVEN AT C
C                             THE END OF THIS DESCRIPTION.            C
C                             WAVELENGTHS FOR WHICH NO SYMBOL EXIST   C
C                             MUST BE GIVEN EXPLICITLY IN COLS 15-20. C
C                             IF LEFT BLANK CU K ALPHA RADIATION IS   C
C                                                     ASSUMED.        C
C                             NEUTRON DIFFRACTION                     C
C                             LEAVE COLUMNS 11-14 BLANK AND GIVE      C
C                             VALUE OF WAVELENGTH IN COLUMNS 15-20.   C
C  15-20  WL        WAVELENGTH IN ANGSTROM                            C
C                             NEED NOT BE GIVEN IF SYMWL IS SPECIFIED C
C  21-25  TL        LOWER THETA -LIMIT OF CALCULATION                 C
C  26-30  TH        UPPER THETA -LIMIT OF CALCULATION                 C
C                             IF LEFT BLANK  TL=0 AND TH=89 DEGREES.  C
C                             FOR GUINIER CAMERAS TH IS 45 DEGREES    C
C     32  NORM      TABULAR REPRESENTATION OF THE POWDER PATTERN.     C
C                             BLANK   INTENSITIES NORMALIZED TO 1000  C
C                             A       INTENSITIES NOT NORMALIZED      C
C                             N       NO TABULAR REPRESENTATION OF    C
C                                     THE POWDER PATTERN              C
C  33-34  IMAGE     GRAPHIC REPRESENTATION OF THE POWDER PATTERN.     C
C                             BLANK    NO GRAPHIC OUTPUT              C
C                             INTEGER  GRAPHIC OUTPUT OF INTENSITIES  C
C                                      IN STEPS OF 1/(2*INTEGER) OF   C
C                                      THETA                          C
C  35-36  SYMLP     EXPERIMENTAL TECHNIQUE                            C
C                             DS    DEBYE-SCHERRER                    C
C                             BLANK POWDER-DIFFRACTOMETER & MONOCHROMATO
C                             NE    NEUTRON DIFFRACTION               C
C                             GN    GUINIER-DE WOLFF CAMERA           C
C                             GH    GUINIER-HAEGG CAMERA              C
C                                   THE FORMULAE FOR THE LORENTZ -    C
C                                   POLARISATION FACTORS ARE GIVEN    C
C                                   AT THE END OF THIS DESCRIPTION.   C
C                              1    NO LP-FACTOR CORRECTION APPLIED   C
C     38  IANO      CORRECTION FOR ANOMALOUS DISPERSION (X RAYS ONLY) C
C                             BLANK   CORRECTION IS MADE              C
C                             N       NO CORRECTION IS MADE.          C
C                                                                     C
C  N O T E S        IT IS RECOMMENDED TO COMPUTE ALL STRUCTURES       C
C                   WITH NEUTRAL ATOMS. IF FORMFACTORS FOR IONIZED    C
C                   ATOMS ARE USED THE PROGRAMME WILL NOT MAKE        C
C                   DISPERSION CORRECTIONS.  NO DISPERSION CORREC-    C
C                   TION WILL BE MADE FOR NEUTRON DIFFRACTION.        C
C                                                                     C
C                   IF NO CONDIT CARD IS GIVEN, COPPER RADIATION AND  C
C                   DEBYE-SCHERRER TECHNIQUE IS ASSUMED, CORRECTION   C
C                   FOR ANOMALOUS DISPERSION WILL BE MADE AND A       C
C                   COMPLETE POWDER PATTERN WILL BE CALCULATED.       C
C                                                                     C
C                                                                     C
C *********************                                               C
C * C E L L  CARD     *       LATTICE CONSTANTS                       C
C *********************                                               C
C                                                                     C
C   FORMAT(3A2,7X,3F8.0,3F9.0)                                        C
C   COLS                                                              C
C   1- 4  CELL      PUNCH CARD LABEL *CELL*                           C
C  14-21  A         LATTICE PARAMETERS IN ANGSTROM AND DEGREES        C
C  22-29  B                   CUBIC        OMIT B,C,ALPHA,BETA,GAMMA  C
C  30-37  C                   HEXAGONAL    OMIT B,ALPHA,BETA,         C
C                                                AND SET GAMMA=120.   C
C                             RHOMBOHEDRAL SEE NOTE BELOW             C
C  38-46  ALPHA               TETRAGONAL   OMIT B,ALPHA,BETA,GAMMA    C
C  47-55  BETA                ORTHORHOMBIC OMIT ALPHA,BETA,GAMMA      C
C  56-64  GAMMA               MONOCLINIC   OMIT ALPHA,GAMMA           C
C                                                                     C
C          W A R N I N G  THE PRESCRIPTIONS FOR OMITTING REDUNDANT    C
C                    PARAMETERS MAY NOT BE COMPATIBLE WITH THE X-RAY  C
C                    SYSTEM.                                          C
C          N O T E   RHOMBOHEDRAL SHOULD BE CALCULATED WITH HEXAGONAL C
C                    AXES. IF RHOMBOHEDRAL AXES ARE DESIRED THE STRUC-C
C                    TURE MUST BE DESCRIBED IN THE TRICLINIC SYSTEM.  C
C                                                                     C
C *********************                                               C
C * L A T I C E  CARD *       SYMMETRY CENTER AND BRAVAIS LATTICE     C
C *********************                                               C
C                                                                     C
C                   THIS CARD MAY BE REPLACED BY A SPCGRP CARD        C
C                                                                     C
C   FORMAT(3A2,2X,A1,2X,A1)                                           C
C   COLS                                                              C
C   1- 6  LATICE    PUNCH CARD LABEL  *LATICE*                        C
C      9  ISYMCE    CENTER OF SYMMETRY AT ORIGIN                      C
C                             C   YES (CENTRIC)                       C
C                             A   NO (ACENTRIC)                       C
C                                                                     C
C     12  SYMBR     BRAVAIS LATTICE INDICATOR                         C
C                             P   PRIMITIVE                           C
C                             I   BODY CENTERED                       C
C                             R   RHOMBOHEDRAL                        C
C                             F   FACE CENTERED                       C
C                             A   A CENTERED                          C
C                             B   B CENTERED                          C
C                             C   C CENTERED                          C
C                             BLANK   PRIMITIVE                       C
C                                                                     C
C   N O T E S       TRIGONAL CASE                                     C
C                       P SPACE GROUPS   GIVE HEXAGONAL LATTICE       C
C                                        CONSTANTS AND SET SYMBR=P    C
C                       R SPACE GROUPS   (1) HEXAGONAL CELL           C
C                                            SET SYMBR=R. THE PRO-    C
C                                            GRAMME ASSUMES THE STAN- C
C                                            DARD (OBVERSE) SETTING.  C
C                                        (2) RHOMBOHEDRAL CELL        C
C                                            SET SYMBR=P AND GIVE A,B C
C                                            C AND ANGLES EXPLICITLY  C
C                                            ON CELL CARD.            C
C                                            (TRICLINIC DESCRIPTION)  C
C                                                                     C
C                   IF NO LATICE CARD IS GIVEN, A NON CENTROSYMMETRIC C
C                   STRUCTURE AND A PRIMITIVE LATTICE IS ASSUMED.     C
C                                                                     C
C *********************                                               C
C * S Y M T R Y  CARD *       EQUIVALENT POINT POSITIONS              C
C *********************                                               C
C                                                                     C
C                   THESE CARDS MAY BE REPLACED BY A SPCGRP CARD      C
C                                                                     C
C   FORMAT(3A2,45A1)                                                  C
C   COLS                                                              C
C   1- 6  SYMTRY    PUNCH CARD LABEL  *SYMTRY*                        C
C   7-51  IPOS      EQUIVALENT POSITION CODED IN VERBATIM FORM.       C
C                             INCLUDE ONE CARD FOR EACH POSITION.     C
C                                                                     C
C                             RULES FOR CODING                        C
C                             COORDINATES ARE SEPARATED BY COMMAS,    C
C                             FRACTIONS ARE WRITTEN AS TWO INTEGERS   C
C                                       SEPARATED BY A SLASH.         C
C                             BLANK SPACES ARE IGNORED.               C
C                                                                     C
C                             EXAMPLE     SPACE GROUP P 21/C          C
C                                 SYMTRY  X, Y, Z                     C
C                                 SYMTRY  X,1/2-Y,1/2+Z               C
C                                                                     C
C     N O T E S               IF ISYMCE=C THEN ONLY ONE OF ANY TWO    C
C                             CENTROSYMMETRIC POSITIONS NEED TO BE    C
C                             GIVEN.  IF SYMBR= I,R,F,A,B OR C, ONLY  C
C                             ONE OF THE POSITIONS RELATED BY CEN-    C
C                                 TERING NEEDS TO BE GIVEN            C
C                                                                     C
C                             IF NO SYMTRY CARD IS GIVEN, X,Y,Z IS    C
C                             AUTOMATICALLY ASSUMED, HOWEVER IF       C
C                             SYMTRY  CARDS ARE GIVEN THEN THE        C
C                             X,Y,Z POSITION MUST BE INCLUDED.        C
C                                                                     C
C                                                                     C
C *********************                                               C
C * S P C G R P  CARD *       SPACE GROUP                             C
C *********************                                               C
C                                                                     C
C   FORMAT(3A2,35A1)                                                  C
C                             THIS CARD MAY REPLACE LATICE AND SYMTRY C
C                             CARDS.                                  C
C   COLS                                                              C
C   1- 6  SPCGRP    PUNCH CARD LABEL *SPCGRP*                         C
C   8-17  IPOS      HERMANN MAUGUIN SYMBOL FOR THE SPACE GROUP.       C
C                   ADJUST TO THE LEFT OF THE FIELD                   C
C                                                                     C
C                             RULES FOR CODING                        C
C                                                                     C
C                             SYMMETRY OPERATORS ARE SEPARATED BY A   C
C                                 SLASH OR BY A BLANK.                C
C                             THE BAR OPERATION IS CODED AS MINUS *-* C
C                             SCREW AXES ARE GIVEN BY TWO INTEGERS    C
C                                 THAT ARE NOT SEPARATED BY A BLANK.  C
C                             EXAMPLES                                C
C                               P B C N, P 21/C, P -3                 C
C                                                                     C
C                             THE LIST OF ALLOWED SYMBOLS IS GIVEN AT C
C                             THE END OF THIS DESCRIPTION.            C
C    W A R N I N G            FOR ALL OTHER SYMBOLS THE PROGRAMME     C
C                             MAY GENERATE WRONG EQUIPOINTS WITHOUT   C
C                             ERROR MESSAGES.                         C
C                             FOR NON STANDARD SPACE GROUP SETTINGS   C
C                             SYMTRY- AND LATICE- CARDS MUST BE USED. C
C    N O T E S                                                        C
C     FOR CENTROSYMMETRIC GROUPS, THE PROGRAMME ASSUMES THE SETTING   C
C     HAVING THE CENTRE AT THE ORIGIN.                                C
C     FOR R-SPACE GROUPS THE HEXAGONAL SETTING IS ASSUMED.            C
C     R-SPACE GROUPS WITH  RHOMBOHEDRAL AXES MUST BE SIMULATED USING  C
C     LATICE- AND SYMTRY-CARDS CORRESPONDING TO A TRICLINIC           C
C     DESCRIPTION.                                                    C
C                                                                     C
C *********************                                               C
C * A T O M  CARD     *       ATOM IDENTIFIER AND COORDINATES         C
C *********************                                               C
C                             USE ONE ATOM CARD FOR EACH ATOM IN      C
C                             THE ASYMMETRIC UNIT.                    C
C  FORMAT(3A2,1X,A4,A2,3F8.0,F6.0,F5.0)                               C
C   COLS                                                              C
C   1- 4  ATOM      PUNCH CARD LABEL  *ATOM*                          C
C   8-11  ELEMT     SYMBOL OF ELEMENT AND IONISATION STATE            C
C                             ADJUST TO THE LEFT OF THE FIELD.        C
C                             EXAMPLES                                C
C                                 CA   SYMBOL FOR CALCIUM(NEUTRAL)    C
C                                 CA2+ SYMBOL FOR CALCIUM(IONIZED)    C
C                             ONLY SYMBOLS LISTED IN THE TABLE FOR    C
C                                 ATOM IDENTIFICATION AT THE END OF   C
C                                 THIS DESCRIPTION CAN BE GIVEN.      C
C  12-13  IDE      SEQUENCE NUMBER OR ATOM LABEL. (MAY BE LEFT BLANK) C
C                             IT IS CONVENIENT TO NUMBER OR LABEL     C
C                             ATOMS OF THE SAME TYPE.                 C
C                                                                     C
C  14-21  X        X COORDINATE                                       C
C  22-29  Y        Y COORDINATE                                       C
C  30-37  Z        Z COORDINATE                                       C
C                             ONLY COORDINATES BETWEEN -1.AND+1. ARE  C
C                                 ALLOWED                             C
C                             FRACTIONS MAY BE GIVEN AS INTEGERS      C
C                                 SEPARATED BY A SLASH                C
C                             EXAMPLE                                 C
C                                 ATOM   H    1/3     2/3    0.512    C
C                                 IS EQUIVALENT TO                    C
C                                 ATOM   H    .33333 .666667 0.512    C
C  38-43  BTEMP    DEBYE-WALLER FACTOR                                C
C                   IF LEFT BLANK  NO TEMPERATURE FACTOR CORRECTION   C
C                   WILL BE MADE.                                     C
C  44-48  FOCCU    OCCUPATION FACTOR                                  C
C                   THIS FACTOR IS USUALLY 1 (=FULL OCCUPANCY OF THE  C
C                   SITE) BUT IT MAY BE SMALLER IN DISORDERED STRUC-  C
C                   TURES.IF LEFT BLANK FULL OCCUPANCY WILL BE ASSUMEDC
C                                                                     C
C   W A R N I N G   THE ATOM IDENTIFICATION  (COLS 8 - 13) OF THE     C
C                   X-RAY SYSTEM MAY NOT BE COMPATIBLE WITH THE       C
C                   PRESENT PRESCRIPTIONS.                            C
C                                                                     C
C                                                                     C
C *********************                                               C
C * E N D S E T CARD  *       TERMINATES EACH SET OF DATA CARDS       C
C *********************                                               C
C   COLS                                                              C
C   1- 3  ENDSET     PUNCH CARD LABEL *ENDSET*                        C
C                                                                     C
C                                                                     C
C                                                                     C
C *********************                                               C
C * F I N I S H CARD  *       TERMINATES THE RUN                      C
C *********************                                               C
C   COLS                                                              C
C   1- 6  FINISH    PUNCH CARD LABEL *FINISH*                         C
C                                                                     C
C   N O T E  THIS CARD MUST COME AFTER THE LAST END CARD.             C
C             IT INITIATES EXECUTION OF THE PROGRAMME.                C
C                                                                     C
C                                                                     C
C                                                                     C
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C                                                                     C
C L I S T  OF ALLOWED  S Y M B O L S                                  C
C                                                                     C
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C                                                                     C
C W A V E L E N G T H S    (VARIABLE *SYMWL* ON CONDIT CARD)          C
C                                                                     C
C  THE LINES CONTAIN THE SYMBOLS FOR K ALPHA1, K ALPHA2 AND           C
C  THE WEIGHTED AVERAGE OF THE K ALPHA RADIATION FOR CHROMIUM, IRON,  C
C  COPPER, MOLYBDENUM AND SILVER.                                     C
C  THE WAVELENGTHS IN ANGSTROM ARE GIVEN IN PARENTHESES               C
C                                                                     C
C  CRA1 (2.28970)    CRA2 (2.29361)    CR (2.2909)                    C
C  FEA1 (1.93604)    FEA2 (1.93998)    FE (1.9373)                    C
C  CUA1 (1.54056)    CUA2 (1.54439)    CU (1.5418)                    C
C  MOA1 (0.70930)    MOA2 (0.71359)    MO (0.7107)                    C
C  AGA1 (0.55941)    AGA2 (0.56380)    AG (0.5608)                    C
C                                                                     C
C A T O M  IDENTIFICATION   (VARIABLE *ELEMT* ON ATOM CARD)           C
C                                                                     C
C   THE ATOM SYMBOLS ARE USED TO RETRIEVE THE SCATTERING FACTORS FOR  C
C   X RAYS  AND THE NUCLEAR (BUT NOT THE MAGNETIC) SCATTERING FACTORS C
C   FOR NEUTRONS.                                                     C
C   DO  N O T  INCLUDE THE ASTERISK PRECEEDING AN ATOM SYMBOL.        C
C   THIS ASTERISK INDICATES ATOM IDENTIFIERS THAT ARE ALLOWED FOR     C
C   BOTH X-RAY AND NEUTRON DIFFRACTION. ALL OTHER SYMBOLS ARE         C
C   ALLOWED FOR X-RAY DIFFRACTION ONLY.                               C
C   ATOM SYMBOLS FOLLOWED BY A POINT HAVE A SPECIAL MEANING (SEE      C
C   BELOW)                                                            C
C                                                                     C
C   IN CASE OF X RAY DIFFRACTION USE NEUTRAL ATOMS UNLESS YOU         C
C   KNOW EXACTLY WHAT YOU WANT TO CALCULATE.                          C
C                                                                     C
C  *AC    *C     *DY    *HE     LU3+   NP4+  *PU     SI.    TM3+      C
C   AC3+   C.     DY3+  *HF    *MG     NP6+   PU3+   SI4+  *U         C
C  *AG    *CA            HF4+   MG2+          PU4+  *SM     U3+       C
C   AG1+   CA2+  *ER    *HG    *MN    *O      PU6+   SM3+   U4+       C
C   AG2+  *CD     ER3+   HG1+   MN2+   O1-          *SN     U6+       C
C  *AL     CD2+  *EU     HG2+   MN3+   O2-.   RA     SN2+             C
C   AL3+  *CE     EU2+  *HO     MN4+  *OS     RA2+   SN4+  *V         C
C  *AM     CE3+   EU3+   HO3+  *MO     OS4+  *RB    *SR     V2+       C
C  *AR     CE4+                 MO3+          RB1+   SR2+   V3+       C
C  *AS     CF    *F     *I      MO5+  *P     *RE            V5+       C
C   AT    *CL     F1-    I1-    MO6+  *PA    *RH    *TA               C
C  *AU     CL1-  *FE    *IN           *PB     RH3+   TA5+  *W         C
C   AU1+  *CM     FE2+   IN3+  *N      PB2+   RH4+  *TB     W6+       C
C   AU3+  *CO     FE3+  *IR    *NA     PB4+   RN     TB3+             C
C          CO2+   FR     IR3+   NA1+  *PD    *RU    *TC    *XE        C
C  *B      CO3+          IR4+  *NB     PD2+   RU3+  *TE               C
C  *BA    *CR    *GA            NB3+   PD4+   RU4+  *TH    *Y         C
C   BA2+   CR2+   GA3+  *K      NB5+   PM            TH4+   Y3+       C
C  *BE     CR3+  *GD     K1+   *ND     PM3+  *S     *TI    *YB        C
C   BE2+  *CS     GD3+  *KR     ND3+   PO    *SB     TI2+   YB2+      C
C  *BI     CS1+  *GE           *NE    *PR     SB3+   TI3+   YB3+      C
C   BI3+  *CU     GE4+  *LA    *NI     PR3+   SB5+   TI4+             C
C   BI5+   CU1+          LA3+   NI2+   PR4+  *SC    *TL    *ZN        C
C   BK     CU2+  *H     *LI     NI3+  *PT     SC3+   TL1+   ZN2+      C
C  *BR            H.     LI1+  *NP     PT2+  *SE     TL3+  *ZR        C
C   BR1-   D.     H1-   *LU     NP3+   PT4+  *SI    *TM     ZR4+      C
C                                                                     C
C   SYMBOLS WITH SPECIAL MEANING                                      C
C                                                                     C
C   H.    HYDROGEN HF SCATTERING FACTOR                               C
C   C.    CARBON   HF SCATTERING FACTOR                               C
C   SI.   SILICON  HF SCATTERING FACTOR                               C
C   D.    DEUTERIUM (FOR NEUTRON DIFFRACTION O N L Y)                 C
C   O2-.  TAKEN FROM ACTA CRYST. VOL.19, P.486(1965).                 C
C                                                                     C
C                                                                     C
C S P A C E  G R O U P  SYMBOLS  (VARIABLE *IPOS* ON SPCGRP- CARD)    C
C                                                                     C
C                                                                     C
C    DO  N O T INCLUDE THE STAR  PRECEEDING SOME OF THE SYMBOLS.      C
C    THE STAR INDICATES CENTROSYMMETRIC SPACE GROUPS WHICH HAVE       C
C    BEEN DESCRIBED WITH SEVERAL SETTINGS. THE PROGRAMME GENERATES    C
C    ONLY THE SETTING WITH THE CENTRE OF SYMMETRY AT THE ORIGIN OF    C
C    THE UNIT CELL.                                                   C
C                                                                     C
C                                                                     C
C   W A R N I N G     A SYMBOL THAT DOES NOT FIGURE IN THIS LIST      C
C                       MAY YIELD WRONG EQUIPOINTS.                   C
C                                                                     C
C   TRICLINIC                                                         C
C    P 1          P -1                                                C
C                                                                     C
C                                                                     C
C   MONOCLINIC                                                        C
C                                                                     C
C    P 2          P 21         C 2          P M          P C          C
C    C M          C C          P 2/M        P 21/M       C 2/M        C
C    P 2/C        P 21/C       C 2/C                                  C
C                                                                     C
C    THE POINT POSITIONS GENERATED FROM THESE SYMBOLS CORRESPOND TO   C
C    THE MONOCLINIC SETTING WITH B AS UNIQUE AXIS (ALPHA=GAMMA=90.)   C
C                                                                     C
C   ORTHORHOMBIC                                                      C
C                                                                     C
C    P 2 2 2      P 2 2 21     P 21 21 2    P 21 21 21   C 2 2 21     C
C    C 2 2 2      F 2 2 2      I 2 2 2      I 21 21 21   P M M 2      C
C    P M C 21     P C C 2      P M A 2      P C A 21     P N C 2      C
C    P M N 21     P B A 2      P N A 21     P N N 2      C M M 2      C
C    C M C 21     C C C 2      A M M 2      A B M 2      A M A 2      C
C    A B A 2      F M M 2      F D D 2      I M M 2      I B A 2      C
C    I M A 2      P M M M     *P N N N      P C C M     *P B A N      C
C    P M M A      P N N A      P M N A      P C C A      P B A M      C
C    P C C N      P B C M      P N N M     *P M M N      P B C N      C
C    P B C A      P N M A      C M C M      C M C A      C M M M      C
C    C C C M      C M M A     *C C C A      F M M M     *F D D D      C
C    I M M M      I B A M      I B C A      I M M A                   C
C                                                                     C
C                                                                     C
C   TETRAGONAL                                                        C
C                                                                     C
C    P 4          P 41         P 42         P 43         I 4          C
C    I 41         P -4         I -4         P 4/M        P 42/M       C
C   *P 4/N       *P 42/N       I 4/M       *I 41/A       P 4 2 2      C
C    P 4 21 2     P 41 2 2     P 41 21 2    P 42 2 2     P 42 21 2    C
C    P 43 2 2     P 43 21 2    I 4 2 2      I 41 2 2     P 4 M M      C
C    P 4 B M      P 42 C M     P 42 N M     P 4 C C      P 4 N C      C
C    P 42 M C     P 42 B C     I 4 M M      I 4 C M      I 41 M D     C
C    I 41 C D     P -4 2 M     P -4 2 C     P -4 21 M    P -4 21 C    C
C    I -4 M 2     P -4 C 2     P -4 B 2     P -4 N 2     P -4 M 2     C
C    I -4 C 2     P -4 2 M     I -4 2 D     P 4/M M M    P 4/M C C    C
C   *P 4/N B M   *P 4/N N C    P 4/M B M    P 4/M N C   *P 4/N M M    C
C   *P 4/N C C    P 42/M M C   P 42/M C M  *P 42/N B C  *P 42/N N M   C
C    P 42/M B C   P 42/M N M  *P 42/N M C  *P 42/N C M   I 4/M M M    C
C    I 4/M C M   *I 41/A M D  *I 41/A C D                             C
C                                                                     C
C                                                                     C
C   TRIGONAL                                                          C
C                                                                     C
C    P 3          P 31         P 32         R 3          P -3         C
C    R -3         P 3 1 2      P 3 2 1      P 31 1 2     P 31 2 1     C
C    P 32 1 2     P 32 2 1     R 3 2        P 3 M 1      P 3 1 M      C
C    P 3 C 1      P 3 1 C      R 3 M        R 3 C        P -3 1 M     C
C    P -3 1 C     P -3 M 1     P -3 C 1     R -3 M       R -3 C       C
C                                                                     C
C    ALL R-SPACE GROUPS REFER TO THE HEXAGONAL SETTING                C
C                                                                     C
C   HEXAGONAL                                                         C
C                                                                     C
C    P 6          P 61         P 65         P 62         P 64         C
C    P 63         P -6         P 6/M        P 63/M       P 6 2 2      C
C    P 61 2 2     P 65 2 2     P 62 2 2     P 64 2 2     P 63 2 2     C
C    P 6 M M      P 6 C C      P 63 C M     P 63 M C     P -6 M 2     C
C    P -6 C 2     P -6 2 M     P -6 2 C     P 6/M M M    P 6/M C C    C
C    P 63/M C M   P 63/M M C                                          C
C                                                                     C
C                                                                     C
C   CUBIC                                                             C
C                                                                     C
C    P 2 3        F 2 3        I 2 3        P 21 3       I 21 3       C
C    P M 3       *P N 3        F M 3       *F D 3        I M 3        C
C    P A 3        I A 3        P 4 3 2      P 42 3 2     F 4 3 2      C
C    F 41 3 2     I 4 3 2      P 43 3 2     P 41 3 2     I 41 3 2     C
C    P -4 3 M     F -4 3 M     I -4 3 M     P -4 3 N     F -4 3 C     C
C    I -4 3 D     P M 3 M     *P N 3 N      P M 3 N     *P N 3 M      C
C    F M 3 M      F M 3 C     *F D 3 M     *F D 3 C      I M 3 M      C
C    I A 3 D                                                          C
C                                                                     C
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C                                                                     C
C F O R M U L A E  FOR  THE LORENTZ - POLARISATION FACTORS            C
C                                                                     C
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C                                                                     C
C   DEBYE-SCHERRER TECHNIQUE                                          C
C                                                                     C
C   L = 1./(SIN(THETA)**2*COS(THETA))                                 C
C                                                                     C
C   P = (1.+ COS(2*THETA)**2)/2.                                      C
C
C   DIFFRACTOMETER WITH MONOCHROMATOR
C
C   L = L (DEBYE-SCHERRER)
C
C   P = (1.+ COS(2*ALPHA)**2*COS(2*THETA)**2)/(1.+COS(2*ALPHA)**2)
C
C    ALPHA = DIFFRACTION ANGLE OF MONOCHROMATOR
C                                                                     C
C   GUINIER  TECHNIQUE                                                C
C                                                                     C
C   L = 1./(SIN(THETA)**2*COS(THETA)*COS(2*THETA-BETA))               C
C       BETA = ANGLE BETWEEN THE NORMAL TO THE SPECIMEN AND THE       C
C              DIRECTION OF THE INCIDENT BEAM.                        C
C                                                                     C
C   P = ( 1.+ COS(2*THETA)**2*COS(2*ALPHA)**2)/(1+COS(2*ALPHA)**2)    C
C       ALPHA = DIFFRACTION ANGLE OF MONOCHROMATOR.                   C
C                                                                     C
C   NOTE     ALPHA AND BETA DEPEND ON THE GEOMETRY OF THE GUINIER -   C
C            CAMERA AND THE D SPACING OF THE REFLECTING PLANES OF     C
C            THE MONOCHROMATOR CRYSTAL. FOR GUINIER CAMERAS OTHER     C
C            THAN GUINIER-DE WOLFF OR GUINIER-HAEGG  OR FOR MONO-     C
C            CHROMATOR CRYSTALS OTHER THAN QUARTZ CHANGES IN THE      C
C            PROGRAMME HAVE TO BE MADE. ( SEE  * REMARKS FOR ADAPTING C
C            THE PROGRAMME *  IN THE SOURCE DECK OF PULVERIX.)        C
C                                                                     C
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C                                                                     C
C D I S C L A I M E R                                                 C
C                                                                     C
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C                                                                     C
C ALTHOUGH THE PROGRAMME HAS BEEN EXTENSIVELY TESTED BY ITS AUTHORS   C
C NO WARRANTY IS MADE AS TO THE ACCURACY AND FUNCTIONING.             C
C THE VALUES OF WAVELENGTHS, SCATTERING FACTOR CONSTANTS AND THE EQUI-C
C POINTS USED BY THE PROGRAMME ARE PART OF THE OUTPUT AND THE USER IS C
C ADVISED TO COMPARE THEM WITH THE VALUES GIVEN IN THE INTERNATIONAL  C
C TABLES FOR CRYSTALLOGRAPHY.                                         C
C                                                                     C
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C-----******************************************************************
C-----*                                                                *
C-----*                                                                *
C-----*                   L  A  Z  Y                                   *
C-----*                                                                *
C-----*                                                                *
C-----******************************************************************
C-----*                                                                *
C-----*                                                                *
C-----* ROUTINE TO PREPARE THE INPUT FOR  P U L V E R I X              *
C-----* AUTHOR                                                         *
C-----* K. YVON                                                        *
C-----*                                                                *
C-----* ADDRESS                                                        *
C-----* LABORATOIRE DE CRISTALLOGRAPHIE AUX RAYONS X ,                 *
C-----* UNIVERSITY OF GENEVA                                           *
C-----* 24 QUAI ERNEST ANSERMET, CH 1211 GENEVA, SWITZERLAND           *
C-----* TEL 022 219355                                                 *
C-----*                                                                *
C-----*                                                                *
C-----******************************************************************
C-----*                                                                *
C-----* R E M A R K S    FOR ADAPTING THE PROGRAM                      *
C-----*                                                                *
C-----* THIS IS A UNIVAC 1100 VERSION. CHANGE ALL CARDS THAT ARE       *
C-----* FOLLOWED  BY A CARD MARKED C-CDC IF YOU HAVE A CDC COMPUTER.   *
C-----* THE FOLLOWING PARAMETERS MAY BE CHANGED IN THE BEGINNING OF    *
C-----* THIS SOURCE DECK  (THEIR CURRENT VALUES ARE INDICATED IN       *
C-----* PARENTHESIS, THE NAMES OF THE VARIABLES WHOSE DIMENSIONS       *
C-----* DEPEND ON THE PROGRAM LIMIT INDICATORS  LIMIT2,LIMIT3,         *
C-----* LIMIT4  ARE LISTED FOR EACH LIMIT )                            *
C-----*                                                                *
C-----*                                                                *
C-----*                                                                *
C-----* LIMIT2     LIMITATION ON NUMBER OF ATOM KINDS  (8)             *
C-----*            VARIABLES                                           *
C-----*            NA,X,Y,Z,FNEUT,BTEMP,ELEMT,FOCCU,DELFR,DELFI,       *
C-----*            FMULT,FA,FB,FC,IDE                                  *
C-----*                                                                *
C-----* LIMIT3     LIMIT ON NUMBER OF ATOMS OF ONE KIND   (50)         *
C-----*            VARIABLES                                           *
C-----*            X,Y,Z,BTEMP,FOCCU,FMULT,IDE                         *
C-----*                                                                *
C-----* LIMIT4     LIMIT ON NUMBER OF EQUIVALENT POINTPOSITIONS (24)   *
C-----*            VARIABLES                                           *
C-----*            TS,FS                                               *
C-----*                                                                *
C-----* DEFAULT VALUES                                                 *
C-----*                                                                *
C-----* ISYMWL     WAVELENGTH FOR X RAYS = COPPER  (CU)                *
C-----* TL1        LOWER THETA LIMIT FOR CALCULATION  (0.0)            *
C-----* TH1        UPPER THETA LIMIT FOR CALCULATION   (89.)           *
C-----* THG        UPPER THETA LIMIT FOR GUINIER CAMERAS  (45.)        *
C-----* CEN        NO CENTER OF SYMMETRY AT ORIGIN  (A)                *
C-----* IMAGE      GRAPHICAL REPRESENTATION OF INTENSITIES  (2)        *
C-----*            ( IN STEPS OF 0.5 DEGREES 2THETA )                  *
C-----* ISYMLP     EXPERIMENTAL TECHNIQUE = DEBYE SCHERRER (BLANK)     *
C-----* SYMBR      BRAVAIS LATTICE = PRIMITIVE  (P)                    *
C-----* IANO       ANOMALOUS DISPERSION INCLUDED  (BLANK)              *
C-----*            ( IF NOT INCLUDED  IANO = N     )                   *
C-----*                                                                *
C-----******************************************************************
