PROGRAM CSDPARSN C********************************************************************** C* Sep. 1996 * C* Program CSDPARS * C* * C* by M. Nardelli * C* Dipartimento di Chimica Generale ed Inorganica, Chimica Analitica,* C* Chimica Fisica della Universita' di Parma * C* Centro di Studio per la Strutturistica Diffrattometrica del CNR. * C* Viale delle Scienze 78, I-43100 Parma, Italy * C* * C* ---------------------------- * C* * C* This program sets up the input file for PARST from the FDAT file * C* of the Cambridge Structural Database (CSD). * C* The computer asks for the names of the input and output files that * C* must be keyed in by the user. * C* * C* N.B. The output file require a minimum of editing before to be * C* used. In particular instructions for L.S. planes or lines, * C* rings, comparison of molecules or moieties must be added. * C* In case of centrosymmetric space groups, only the origin on * C* a symmetry center is considered. * C* * C* SUBROUTINES * C* INPOUT * C* MAIMIN * C* EQPCOO * C* BLOCK DATA: BLOCK1, BLOCK2, BLOCK3, BLOCK4, BLOCK5, BLOCK6, * C* BLOCK7 * C********************************************************************** CHARACTER*1 TIT(6),RIND(8),ATM(6,200),YA(4),STR(80),AM(4,3), 1 STRE(27),SPGA(7) CHARACTER*7 SPG,SPG1(29),SPG2(124),SPG3(108),SPG4(14),SPG5(54), 1 SPG6(6),SPG7(28),SPG8(18),SPG9(5),SPG10(7),SPG11(14),SPG12(10) DIMENSION V(3,200),C(3),SC(3),A(3),SA(3),IC(3),ISC(3),IA(3), 1 ISA(3),IKC(3),IKA(3),IX(3,3),FC(3),FA(3) INTEGER*2 ICO(6),NP1(29),ICO1(29,6),NP2(124),ICO2(124,3,6), 1 NP3(108),ICO3(108,3,6),NP4(14),ICO4(14,3,6),NP5(54),ICO5(54,7,6) 2 ,NP6(6),ICO6(6,2,6),NP7(28),ICO7(28,5,6),NP8(18),ICO8(18,11,6), 3 NP9(5),ICO9(5,11,6),NP10(7),ICO10(7,11,6),NP11(14), 4 ICO11(14,23,6),NP12(10),ICO12(10,23,6) EQUIVALENCE(SPG,SPGA(1)) COMMON/INPOU/IN,IO 1 /GSP1/SPG1,SPG2 2 /GSP2/SPG3 3 /GSP3/SPG4,SPG5 4 /GSP4/SPG6,SPG7,SPG8 5 /GSP5/SPG9,SPG10 6 /GSP6/SPG11 7 /GSP7/SPG12 COMMON/GRP1/NP1,ICO1 1 /GRP2/NP2,ICO2 2 /GRP3/NP3,ICO3 3 /GRP4/NP4,ICO4 4 /GRP5/NP5,ICO5 5 /GRP6/NP6,ICO6 6 /GRP7/NP7,ICO7 7 /GRP8/NP8,ICO8 8 /GRP9/NP9,ICO9 9 /GRP10/NP10,ICO10 1 /GRP11/NP11,ICO11 2 /GRP12/NP12,ICO12 IN=13 IO=15 CALL INPOUT C-----Read first record READ(IN,'(1X,6A1,33X,I1,3X,I3,31X,2A1)')TIT,IZ,N,(YA(I),I=3,4) YA(1)='1' YA(2)='9' C-----Read second record and decode cell constants READ(IN,'(6I6,6I1,6I2,6X,I3,A7)')IC,IA,IKC,IKA,ISC,ISA,NSP,SPG CALL MAIMIN(SPGA) DO 1 I=1,3 IF(IKC(I).EQ.0)FC(I)=1 IF(IKC(I).EQ.1)FC(I)=0.1 IF(IKC(I).EQ.2)FC(I)=0.01 IF(IKC(I).EQ.3)FC(I)=0.001 IF(IKC(I).EQ.4)FC(I)=0.0001 C(I)=IC(I)*FC(I) SC(I)=ISC(I)*FC(I) IF(IKA(I).EQ.0)FA(I)=1 IF(IKA(I).EQ.1)FA(I)=0.1 IF(IKA(I).EQ.2)FA(I)=0.01 IF(IKA(I).EQ.3)FA(I)=0.001 IF(IKA(I).EQ.4)FA(I)=0.0001 A(I)=IA(I)*FA(I) 1 SA(I)=ISA(I)*FA(I) C-----Read third record (R index) READ(IN,'(8A1)')RIND 2 READ(IN,'(80A1)')STR IF(STR(1).NE.'C')GO TO 2 C-----Read coordinates NR=N/3 NR1=MOD(N,3) NN=0 DO 5 I=1,NR READ(IN,'(4A1,1X,3I7,2(1X,4A1,1X,3I7))')(AM(L,1),L=1,4), 1 (IX(J,1),J=1,3),(AM(L,2),L=1,4),(IX(J,2),J=1,3),(AM(L,3),L=1,4), 2 (IX(J,3),J=1,3) DO 4 J=1,3 DO 3 L=1,3 V(L,NN+J)=IX(L,J)*0.00001 3 ATM(L,NN+J)=AM(L,J) 4 ATM(4,NN+J)=AM(4,J) NN=NN+3 5 CONTINUE IF(NR1.EQ.0)GO TO 10 IF(NR1.EQ.1)GO TO 8 READ(IN,'(4A1,1X,3I7,1X,4A1,1X,3I7)')(AM(L,1),L=1,4), 1 (IX(J,1),J=1,3),(AM(L,2),L=1,4),(IX(J,2),J=1,3) DO 7 J=1,2 DO 6 L=1,3 V(L,NN+J)=IX(L,J)*0.00001 6 ATM(L,NN+J)=AM(L,J) ATM(4,NN+J)=AM(4,J) 7 CONTINUE NN=NN+2 GO TO 10 8 READ(IN,'(4A1,1X,3I7)')(AM(L,1),L=1,4),(IX(J,1),J=1,3) NN=NN+1 DO 9 L=1,3 V(L,NN)=IX(L,1)*0.00001 9 ATM(L,NN)=AM(L,1) ATM(4,NN)=AM(4,1) C-----Write the file for PARST 10 WRITE(IO,'(6A1,10X,4A1,5X,8A1)')TIT,YA,RIND WRITE(IO,'(A7)')SPG WRITE(IO,'(I3,'',2.5,4.0,0,0,0,0,0,0,1,0,1,0,1,1,1,1,1,0,0'')')N WRITE(IO,'(6(F8.4,'',''),6(6F8.3,'',''))') C,SC,A,SA WRITE(IO,'(''(1X,6A1,6F8.5)'')') DO 11 I=1,NN 11 WRITE(IO,'(1X,6A1,3F8.5,'' 0.00000 0.00000 0.00000'')') 1 (ATM(L,I),L=1,6),(V(K,I),K=1,3) C-----Write coordinates of equivalent positions LC=1 LA=2 IF(SPG.EQ.'P-1 ')LC=-1 IF(SPG.EQ.'P1 '.OR.SPG.EQ.'P-1 ') THEN NT=0 WRITE(IO,'(I2,I3,I2)')LC,NT,LA GO TO 60 ENDIF DO 12 I=1,29 IF(SPG.EQ.SPG1(I)) GO TO 24 12 CONTINUE DO 13 I=1,124 IF(SPG.EQ.SPG2(I)) GO TO 26 13 CONTINUE DO 14 I=1,108 IF(SPG.EQ.SPG3(I)) GO TO 29 14 CONTINUE DO 15 I=1,14 IF(SPG.EQ.SPG4(I)) GO TO 32 15 CONTINUE DO 16 I=1,54 IF(SPG.EQ.SPG5(I)) GO TO 35 16 CONTINUE DO 17 I=1,6 IF(SPG.EQ.SPG6(I)) GO TO 38 17 CONTINUE DO 18 I=1,28 IF(SPG.EQ.SPG7(I)) GO TO 41 18 CONTINUE DO 19 I=1,18 IF(SPG.EQ.SPG8(I)) GO TO 44 19 CONTINUE DO 20 I=1,5 IF(SPG.EQ.SPG9(I)) GO TO 47 20 CONTINUE DO 21 I=1,7 IF(SPG.EQ.SPG10(I)) GO TO 50 21 CONTINUE DO 22 I=1,14 IF(SPG.EQ.SPG11(I)) GO TO 53 22 CONTINUE DO 23 I=1,10 IF(SPG.EQ.SPG12(I)) GO TO 56 23 CONTINUE GO TO 59 24 IK=I IF(NP1(IK).LT.0)LC=-1 NT=ABS(NP1(IK)) DO 25 J=1,6 25 ICO(J)=ICO1(IK,J) CALL EQPCOO(ICO,STRE) WRITE(IO,'(I2,I3,I2)')LC,NT,LA WRITE(IO,'(27A1)')STRE GO TO 60 26 IK=I IF(NP2(IK).LT.0)LC=-1 NT=ABS(NP2(IK)) WRITE(IO,'(I2,I3,I2)')LC,NT,LA DO 28 L=1,NT DO 27 J=1,6 27 ICO(J)=ICO2(IK,L,J) CALL EQPCOO(ICO,STRE) 28 WRITE(IO,'(27A1)')STRE GO TO 60 29 IK=I IF(NP3(IK).LT.0)LC=-1 NT=ABS(NP3(IK)) WRITE(IO,'(I2,I3,I2)')LC,NT,LA DO 31 L=1,NT DO 30 J=1,6 30 ICO(J)=ICO3(IK,L,J) CALL EQPCOO(ICO,STRE) 31 WRITE(IO,'(27A1)')STRE GO TO 60 32 IK=I IF(NP4(IK).LT.0)LC=-1 NT=ABS(NP4(IK)) WRITE(IO,'(I2,I3,I2)')LC,NT,LA DO 34 L=1,NT DO 33 J=1,6 33 ICO(J)=ICO4(IK,L,J) CALL EQPCOO(ICO,STRE) 34 WRITE(IO,'(27A1)')STRE GO TO 60 35 IK=I IF(NP5(IK).LT.0)LC=-1 NT=ABS(NP5(IK)) WRITE(IO,'(I2,I3,I2)')LC,NT,LA DO 37 L=1,NT DO 36 J=1,6 36 ICO(J)=ICO5(IK,L,J) CALL EQPCOO(ICO,STRE) 37 WRITE(IO,'(27A1)')STRE GO TO 60 38 IK=I IF(NP6(IK).LT.0)LC=-1 NT=ABS(NP6(IK)) WRITE(IO,'(I2,I3,I2)')LC,NT,LA DO 40 L=1,NT DO 39 J=1,6 39 ICO(J)=ICO6(IK,L,J) CALL EQPCOO(ICO,STRE) 40 WRITE(IO,'(27A1)')STRE GO TO 60 41 IK=I IF(NP7(IK).LT.0)LC=-1 NT=ABS(NP7(IK)) WRITE(IO,'(I2,I3,I2)')LC,NT,LA DO 43 L=1,NT DO 42 J=1,6 42 ICO(J)=ICO7(IK,L,J) CALL EQPCOO(ICO,STRE) 43 WRITE(IO,'(27A1)')STRE GO TO 60 44 IK=I IF(NP8(IK).LT.0)LC=-1 NT=ABS(NP8(IK)) WRITE(IO,'(I2,I3,I2)')LC,NT,LA DO 46 L=1,NT DO 45 J=1,6 45 ICO(J)=ICO8(IK,L,J) CALL EQPCOO(ICO,STRE) 46 WRITE(IO,'(27A1)')STRE GO TO 60 47 IK=I IF(NP9(IK).LT.0)LC=-1 NT=ABS(NP9(IK)) WRITE(IO,'(I2,I3,I2)')LC,NT,LA DO 49 L=1,NT DO 48 J=1,6 48 ICO(J)=ICO9(IK,L,J) CALL EQPCOO(ICO,STRE) 49 WRITE(IO,'(27A1)')STRE GO TO 60 50 IK=I IF(NP10(IK).LT.0)LC=-1 NT=ABS(NP10(IK)) WRITE(IO,'(I2,I3,I2)')LC,NT,LA DO 52 L=1,NT DO 51 J=1,6 51 ICO(J)=ICO10(IK,L,J) CALL EQPCOO(ICO,STRE) 52 WRITE(IO,'(27A1)')STRE GO TO 60 53 IK=I IF(NP11(IK).LT.0)LC=-1 NT=ABS(NP11(IK)) WRITE(IO,'(I2,I3,I2)')LC,NT,LA DO 55 L=1,NT DO 54 J=1,6 54 ICO(J)=ICO11(IK,L,J) CALL EQPCOO(ICO,STRE) 55 WRITE(IO,'(27A1)')STRE GO TO 60 56 IK=I IF(NP12(IK).LT.0)LC=-1 NT=ABS(NP12(IK)) WRITE(IO,'(I2,I3,I2)')LC,NT,LA DO 58 L=1,NT DO 57 J=1,6 57 ICO(J)=ICO12(IK,L,J) CALL EQPCOO(ICO,STRE) 58 WRITE(IO,'(27A1)')STRE GO TO 60 59 WRITE(IO,100)SPG 100 FORMAT('The space group ',A7,' is not among those considered ', 1 'by the program'/'Introduce the equiv. pos. (Int. Tab.) by ', 2 'editor') 60 CLOSE(UNIT=IN) CLOSE(UNIT=IO) STOP END SUBROUTINE INPOUT C-----Assignes the input and output files CHARACTER*14 FILIO CHARACTER*12 STR1 CHARACTER*8 STR2 CHARACTER*3 STR4,STR5 CHARACTER*2 STR3 COMMON/INPOU/IN,IO STR1=' Key in the ' STR2='put file' STR3='in' STR4='out' STR5=' ?>' WRITE(*,'(A12,A2,A8/A3)')STR1,STR3,STR2,STR5 READ(*,'(A14)')FILIO OPEN(UNIT=IN,FILE=FILIO,FORM='FORMATTED') REWIND(UNIT=IN) WRITE(*,'(A12,A3,A8/A3)')STR1,STR4,STR2,STR5 READ(*,'(A14)')FILIO OPEN(UNIT=IO,FILE=FILIO,FORM='FORMATTED') REWIND(UNIT=IO) RETURN END SUBROUTINE MAIMIN(SPGA) C-----Changes uppercase character to lowcase characters on a string of C-----seven characters starting from the second one CHARACTER*1 SPGA(7),MIN(26),MAI(26) DATA MIN/'a','b','c','d','e','f','g','h','i','j','k','l','m','n', 1 'o','p','q','r','s','t','u','v','w','x','y','z'/ DATA MAI/'A','B','C','D','E','F','G','H','I','J','K','L','M','N', 1 'O','P','Q','R','S','T','U','V','W','X','Y','Z'/ DO 3 I=2,7 DO 1 J=1,26 IF(SPGA(I).EQ.MAI(J))GO TO 2 1 CONTINUE GO TO 3 2 SPGA(I)=MIN(J) 3 CONTINUE RETURN END SUBROUTINE EQPCOO(ICO,STRE) C-----Creates strings of equivalent positions suitable for PARST CHARACTER*1 SYMB(11,3),STRE(27) INTEGER*2 ICO(6) DATA ((SYMB(I,J),J=1,3),I=1,11) /' ',' ',' ',' ',' ','x',' ',' ', 1 'y',' ',' ','z','1','/','2','1','/','4','3','/','4','1','/','3', 2 '2','/','3','1','/','6','5','/','6'/ DO 1 I=1,27 1 STRE(I)=' ' STRE(9)=',' STRE(18)=',' STRE(5)='+' IF(ICO(2).LT.0)STRE(5)='-' STRE(14)='+' IF(ICO(4).LT.0)STRE(14)='-' STRE(23)='+' IF(ICO(6).LT.0)STRE(23)='-' DO 2 K=1,3 STRE(K+1)=SYMB(ABS(ICO(1)),K) STRE(K+5)=SYMB(ABS(ICO(2)),K) STRE(K+10)=SYMB(ABS(ICO(3)),K) STRE(K+14)=SYMB(ABS(ICO(4)),K) STRE(K+19)=SYMB(ABS(ICO(5)),K) 2 STRE(K+23)=SYMB(ABS(ICO(6)),K) DO 4 L=1,6 IF(STRE(1).EQ.'+')STRE(1)=' ' DO 4 J=1,26 IF(STRE(J).EQ.' ')THEN DO 3 K=J,26 3 STRE(K)=STRE(K+1) ENDIF DO 4 K=1,26 4 IF(STRE(K).EQ.','.AND.STRE(K+1).EQ.'+')STRE(K+1)=' ' RETURN END BLOCK DATA BLOCK1 CHARACTER*7 SPG1(29),SPG2(124) INTEGER*2 NP1(29),ICO1(29,6),NP2(124),ICO2(124,3,6) COMMON/GSP1/SPG1,SPG2 1 /GRP1/NP1,ICO1 2 /GRP2/NP2,ICO2 C-----Equivalent positions for the H.M. space group symbols DATA SPG1/'P2 ','P21 ','C2 ','B2 ','I2 ', 1'Pm ','Pc ','Pb ','Cm ','Bm ','Im ', 2'Cc ','Bb ','Aa ','Ia ','P2/m ','P21/m ', 3'C2/m ','B2/m ','I2/m ','P2/c ','P2/b ','P21/c ', 4'P21/b ','P21/n ','C2/c ','I2/c ','I2/a ','B2/b '/ DATA NP1/1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,-1,-1,-1,-1,-1,-1,-1,-1, a -1,-1,-1,-1,-1,-1/ DATA ((ICO1(I,J),J=1,6),I=1,9)/1,-2,1,3,1,-4, * 1,-2,5,3,1,-4,1,-2,1,3,1,-4,1,-2,1,-3,1,4,1,-2,1,3,1,-4, * 1,2,1,-3,1,4,1,2,1,-3,5,4,1,2,5,3,1,-4,1,2,1,-3,1,4/ DATA ((ICO1(I,J),J=1,6),I=10,21)/ * 1,2,1,3,1,-4,1,2,1,-3,1,4,1,2,1,-3,5,4,1,2,5,3,1,-4, * 5,2,1,-3,1,4,1,2,1,-3,5,4,1,2,1,-3,1,4,1,2,5,-3,1,4, * 1,2,1,-3,1,4,1,2,1,3,1,-4,1,2,1,-3,1,4,1,2,1,-3,5,4/ DATA ((ICO1(I,J),J=1,6),I=22,29)/ * 1,2,5,3,1,-4,1,2,5,-3,5,4,1,2,5,3,5,-4,5,2,5,-3,5,4, * 1,2,1,-3,5,4,1,2,1,-3,5,4,5,2,1,-3,1,4,1,2,5,3,1,-4/ DATA SPG2/ 'P222 ','P2221 ','P2122 ','P2212 ','P2212 ', 1 'P2221 ','P2122 ','P21212 ','P22121 ','P21221 ','P212121', 2 'C2221 ','C2221 ','A2122 ','B2212 ','B2212 ','C2221 ', 3 'A2122 ','C222 ','F222 ','I222 ','I212121','Pmm2 ', 4 'P2mm ','Pm2m ','Pmc21 ','P21ma ','Pb21m ','Pm21b ', 5 'Pcm21 ','P21am ','Pcc2 ','P2aa ','Pb2b ','Pma2 ', 6 'P2mb ','Pc2m ','Pm2a ','Pbm2 ','P2cm ','Pca21 ', 7 'P21ab ','Pc21b ','Pb21a ','Pbc21 ','P21ca ','Pnc2 ', 8 'P2na ','Pb2n ','Pn2b ','Pcn2 ','P2an ','Pmn21 ', 9 'P21mn ','Pn21m ','Pm21n ','Pnm21 ','P21nm ','Pba2 ', 1 'P2cb ','Pc2a ','Pna21 ','P21nb ','Pc21n ','Pn21a ', 2 'Pbn21 ','P21cn ','Pnn2 ','P2nn ','Pn2n ','Cmm2 ', 3 'A2mm ','Bm2m ','Cmc21 ','A21ma ','Bb21m ','Bm21b ', 4 'Ccm21 ','A21am ','Ccc2 ','A2aa ','Bb2b ','Amm2 ', 5 'B2mm ','Cm2m ','Am2m ','Bmm2 ','C2mm ','Abm2 ', 6 'B2cm ','Cm2a ','Ac2m ','Bma2 ','C2mb ','Ama2 ', 7 'B2mb ','Cc2m ','Am2a ','Bbm2 ','C2cm ','Aba2 ', 8 'B2cb ','Cc2a ','Ac2a ','Bba2 ','C2cb ','Fmm2 ', 9 'F2mm ','Fm2m ','Fdd2 ','F2dd ','Fd2d ','Imm2 ', 1 'I2mm ','Im2m ','Iba2 ','I2cb ','Ic2a ','Ima2 ', 2 'I2mb ','Ic2m ','Im2a ','Ibm2 ','I2cm '/ DATA NP2/3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3, a 3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3, b 3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3, c 3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3/ DATA (((ICO2(I,J,K),K=1,6),J=1,3),I=1,8)/ * 1,-2,1,-3,1,4,1,2,1,-3,1,-4,1,-2,1,3,1,-4,1,2,1,-3,1,-4, * 1,-2,1,-3,5,4,1,-2,1,3,5,-4,1,-2,1,3,1,-4,5,2,1,-3,1,-4, * 5,-2,1,-3,1,4,1,-2,1,-3,1,4,1,-2,5,3,1,-4,1,2,5,-3,1,-4, * 1,2,1,-3,1,-4,1,-2,5,3,1,-4,1,-2,5,-3,1,4,1,-2,1,3,1,-4, * 1,-2,1,-3,5,4,1,2,1,-3,5,-4,1,-2,1,-3,1,4,5,2,1,-3,1,-4, * 5,-2,1,3,1,-4,1,-2,1,-3,1,4,5,2,5,-3,1,-4,5,-2,5,3,1,-4/ DATA (((ICO2(I,J,K),K=1,6),J=1,3),I=9,16)/ * 1,2,1,-3,1,-4,1,-2,5,3,5,-4,1,-2,5,-3,5,4,1,-2,1,3,1,-4, * 5,-2,1,-3,5,4,5,2,1,-3,5,-4,5,-2,1,-3,5,4,5,2,5,-3,1,-4, * 1,-2,5,3,5,-4,1,2,1,-3,1,-4,1,-2,1,-3,5,4,1,-2,1,3,5,-4, * 1,2,1,-3,1,-4,1,-2,1,-3,5,4,1,-2,1,3,5,-4,1,-2,1,3,1,-4, * 5,2,1,-3,1,-4,5,-2,1,-3,1,4,1,-2,1,-3,1,4,1,-2,5,3,1,-4, * 1,2,5,-3,1,-4,1,2,1,-3,1,-4,1,-2,5,3,1,-4,1,-2,5,-3,1,4/ DATA (((ICO2(I,J,K),K=1,6),J=1,3),I=17,24)/ * 1,-2,1,3,1,-4,1,-2,1,-3,5,4,1,2,1,-3,5,-4,1,-2,1,-3,1,4, * 5,2,1,-3,1,-4,5,-2,1,3,1,-4,1,-2,1,-3,1,4,1,2,1,-3,1,-4, * 1,-2,1,3,1,-4,1,-2,1,-3,1,4,1,2,1,-3,1,-4,1,-2,1,3,1,-4, * 1,-2,1,-3,1,4,1,2,1,-3,1,-4,1,-2,1,3,1,-4,5,-2,1,-3,5,4, * 5,2,5,-3,1,-4,1,-2,5,3,5,-4,1,-2,1,-3,1,4,1,2,1,-3,1,4, * 1,-2,1,3,1,4,1,2,1,-3,1,-4,1,2,1,3,1,-4,1,2,1,-3,1,4/ DATA (((ICO2(I,J,K),K=1,6),J=1,3),I=25,32)/ * 1,-2,1,3,1,-4,1,-2,1,3,1,4,1,2,1,3,1,-4,1,-2,1,3,1,4, * 1,-2,1,-3,5,4,1,2,1,-3,5,4,1,2,1,-3,1,4,5,2,1,-3,1,-4, * 5,2,1,3,1,-4,1,2,1,3,1,-4,1,-2,5,3,1,-4,1,-2,5,3,1,4, * 1,-2,1,3,1,4,1,-2,5,3,1,-4,1,2,5,3,1,-4,1,2,1,-3,1,4, * 1,-2,1,-3,5,4,1,-2,1,3,5,4,1,2,1,3,1,-4,5,2,1,-3,1,-4, * 5,2,1,-3,1,4,1,-2,1,-3,1,4,1,-2,1,3,5,4,1,2,1,-3,5,4/ DATA (((ICO2(I,J,K),K=1,6),J=1,3),I=33,40)/ * 1,2,1,-3,1,-4,5,2,1,-3,1,4,5,2,1,3,1,-4,1,-2,1,3,1,-4, * 1,2,5,3,1,-4,1,-2,5,3,1,4,1,-2,1,-3,1,4,5,-2,1,3,1,4, * 5,2,1,-3,1,4,1,2,1,-3,1,-4,1,2,5,-3,1,4,1,2,5,3,1,-4, * 1,-2,1,3,1,-4,1,2,1,3,5,-4,1,-2,1,3,5,4,1,-2,1,3,1,-4, * 5,-2,1,3,1,4,5,2,1,3,1,-4,1,-2,1,-3,1,4,1,2,5,-3,1,4, * 1,-2,5,3,1,4,1,2,1,-3,1,-4,1,2,1,3,5,-4,1,2,1,-3,5,4/ DATA (((ICO2(I,J,K),K=1,6),J=1,3),I=41,48)/ * 1,-2,1,-3,5,4,5,-2,1,3,5,4,5,2,1,-3,1,4,5,2,1,-3,1,-4, * 5,2,5,-3,1,4,1,2,5,3,1,-4,1,-2,5,3,1,-4,1,2,5,3,5,-4, * 1,-2,1,3,5,4,1,-2,5,3,1,-4,5,-2,5,3,1,4,5,2,1,3,1,-4, * 1,-2,1,-3,5,4,1,2,5,-3,5,4,1,-2,5,3,1,4,5,2,1,-3,1,-4, * 5,2,1,3,5,-4,1,2,1,-3,5,4,1,-2,1,-3,1,4,1,-2,5,3,5,4, * 1,2,5,-3,5,4,1,2,1,-3,1,-4,5,2,1,-3,5,4,5,2,1,3,5,-4/ DATA (((ICO2(I,J,K),K=1,6),J=1,3),I=49,56)/ * 1,-2,1,3,1,-4,5,2,5,3,1,-4,5,-2,5,3,1,4,1,-2,1,3,1,-4, * 1,-2,5,3,5,4,1,2,5,3,5,-4,1,-2,1,-3,1,4,5,2,1,-3,5,4, * 5,-2,1,3,5,4,1,2,1,-3,1,-4,5,2,5,3,1,-4,5,2,5,-3,1,4, * 1,-2,1,3,1,4,5,-2,1,-3,5,4,5,2,1,-3,5,4,1,2,1,-3,1,4, * 5,2,5,-3,1,-4,5,2,5,3,1,-4,1,2,1,3,1,-4,1,-2,5,3,5,-4, * 1,-2,5,3,5,4,1,-2,1,3,1,4,5,-2,5,3,1,-4,5,2,5,3,1,-4/ DATA (((ICO2(I,J,K),K=1,6),J=1,3),I=57,64)/ * 1,2,1,-3,1,4,1,-2,5,-3,5,4,1,-2,5,3,5,4,1,2,1,3,1,-4, * 5,2,1,-3,5,-4,5,2,1,-3,5,4,1,-2,1,-3,1,4,5,-2,5,3,1,4, * 5,2,5,-3,1,4,1,2,1,-3,1,-4,1,2,5,-3,5,4,1,2,5,3,5,-4, * 1,-2,1,3,1,-4,5,2,1,3,5,-4,5,-2,1,3,5,4,1,-2,1,-3,5,4, * 5,-2,5,3,5,4,5,2,5,-3,1,4,5,2,1,-3,1,-4,5,2,5,-3,5,4, * 1,2,5,3,5,-4,1,-2,5,3,1,-4,5,2,5,3,5,-4,5,-2,1,3,5,4/ DATA (((ICO2(I,J,K),K=1,6),J=1,3),I=65,72)/ * 1,-2,5,3,1,-4,5,-2,5,3,5,4,5,2,1,3,5,-4,1,-2,1,-3,5,4, * 5,2,5,-3,5,4,5,-2,5,3,1,4,5,2,1,-3,1,-4,5,2,5,3,5,-4, * 1,2,5,-3,5,4,1,-2,1,-3,1,4,5,-2,5,3,5,4,5,2,5,-3,5,4, * 1,2,1,-3,1,-4,5,2,5,-3,5,4,5,2,5,3,5,-4,1,-2,1,3,1,-4, * 5,2,5,3,5,-4,5,-2,5,3,5,4,1,-2,1,-3,1,4,1,-2,1,3,1,4, * 1,2,1,-3,1,4,1,2,1,-3,1,-4,1,2,1,-3,1,4,1,2,1,3,1,-4/ DATA (((ICO2(I,J,K),K=1,6),J=1,3),I=73,80)/ * 1,-2,1,3,1,-4,1,2,1,3,1,-4,1,-2,1,3,1,4,1,-2,1,3,1,4, * 1,-2,1,-3,5,4,1,2,1,-3,5,4,1,2,1,-3,1,4,5,2,1,-3,1,-4, * 5,2,1,3,1,-4,1,2,1,3,1,-4,1,-2,5,3,1,-4,1,-2,5,3,1,4, * 1,-2,1,3,1,4,1,-2,5,3,1,-4,1,2,5,3,1,-4,1,2,1,-3,1,4, * 1,-2,1,-3,5,4,1,-2,1,3,5,4,1,2,1,3,1,-4,5,2,1,-3,1,-4, * 5,2,1,-3,1,4,1,-2,1,-3,1,4,1,-2,1,3,5,4,1,2,1,-3,5,4/ DATA (((ICO2(I,J,K),K=1,6),J=1,3),I=81,88)/ * 1,2,1,-3,1,-4,5,2,1,-3,1,4,5,2,1,3,1,-4,1,-2,1,3,1,-4, * 1,2,5,3,1,-4,1,-2,5,3,1,4,1,-2,1,-3,1,4,1,-2,1,3,1,4, * 1,2,1,-3,1,4,1,2,1,-3,1,-4,1,2,1,-3,1,4,1,2,1,3,1,-4, * 1,-2,1,3,1,-4,1,2,1,3,1,-4,1,-2,1,3,1,4,1,-2,1,3,1,-4, * 1,-2,1,3,1,4,1,2,1,3,1,-4,1,-2,1,-3,1,4,1,2,1,-3,1,4, * 1,-2,1,3,1,4,1,2,1,-3,1,-4,1,2,1,3,1,-4,1,2,1,-3,1,4/ DATA (((ICO2(I,J,K),K=1,6),J=1,3),I=89,96)/ * 1,-2,1,-3,1,4,1,-2,5,3,1,4,1,2,5,-3,1,4,1,2,1,-3,1,-4, * 1,2,1,-3,5,4,1,2,1,3,5,-4,1,-2,1,3,1,-4,5,2,1,3,1,-4, * 5,-2,1,3,1,4,1,-2,1,3,1,-4,1,-2,1,3,5,4,1,2,1,3,5,-4, * 1,-2,1,-3,1,4,5,2,1,-3,1,4,5,-2,1,3,1,4,1,2,1,-3,1,-4, * 1,2,5,3,1,-4,1,2,5,-3,1,4,1,-2,1,-3,1,4,5,-2,1,3,1,4, * 5,2,1,-3,1,4,1,2,1,-3,1,-4,1,2,5,-3,1,4,1,2,5,3,1,-4/ DATA (((ICO2(I,J,K),K=1,6),J=1,3),I=97,104)/ * 1,-2,1,3,1,-4,1,2,1,3,5,-4,1,-2,1,3,5,4,1,-2,1,3,1,-4, * 5,-2,1,3,1,4,5,2,1,3,1,-4,1,-2,1,-3,1,4,1,2,5,-3,1,4, * 1,-2,5,3,1,4,1,2,1,-3,1,-4,1,2,1,3,5,-4,1,2,1,-3,5,4, * 1,-2,1,-3,1,4,5,-2,5,3,1,4,5,2,5,-3,1,4,1,2,1,-3,1,-4, * 1,2,5,-3,5,4,1,2,5,3,5,-4,1,-2,1,3,1,-4,5,2,1,3,5,-4, * 5,-2,1,3,5,4,1,-2,1,3,1,-4,5,-2,1,3,5,4,5,2,1,3,5,-4/ DATA (((ICO2(I,J,K),K=1,6),J=1,3),I=105,112)/ * 1,-2,1,-3,1,4,5,2,5,-3,1,4,5,-2,5,3,1,4,1,2,1,-3,1,-4, * 1,2,5,3,5,-4,1,2,5,-3,5,4,1,-2,1,-3,1,4,1,-2,1,3,1,4, * 1,2,1,-3,1,4,1,2,1,-3,1,-4,1,2,1,-3,1,4,1,2,1,3,1,-4, * 1,-2,1,3,1,-4,1,2,1,3,1,-4,1,-2,1,3,1,4,1,-2,1,-3,1,4, * 6,-2,6,3,6,4,6,2,6,-3,6,4,1,2,1,-3,1,-4,6,2,6,-3,6,4, * 6,2,6,3,6,-4,1,-2,1,3,1,-4,6,2,6,3,6,-4,6,-2,6,3,6,4/ DATA (((ICO2(I,J,K),K=1,6),J=1,3),I=113,120)/ * 1,-2,1,-3,1,4,1,-2,1,3,1,4,1,2,1,-3,1,4,1,2,1,-3,1,-4, * 1,2,1,-3,1,4,1,2,1,3,1,-4,1,-2,1,3,1,-4,1,2,1,3,1,-4, * 1,-2,1,3,1,4,1,-2,1,-3,1,4,1,-2,1,3,5,4,1,2,1,-3,5,4, * 1,2,1,-3,1,-4,5,2,1,-3,1,4,5,2,1,3,1,-4,1,-2,1,3,1,-4, * 1,2,5,3,1,-4,1,-2,5,3,1,4,1,-2,1,-3,1,4,5,-2,1,3,1,4, * 5,2,1,-3,1,4,1,2,1,-3,1,-4,1,2,5,-3,1,4,1,2,5,3,1,-4/ DATA (((ICO2(I,J,K),K=1,6),J=1,3),I=121,124)/ * 1,-2,1,3,1,-4,1,2,1,3,5,-4,1,-2,1,3,5,4,1,-2,1,3,1,-4, * 5,-2,1,3,1,4,5,2,1,3,1,-4,1,-2,1,-3,1,4,1,2,5,-3,1,4, * 1,-2,5,3,1,4,1,2,1,-3,1,-4,1,2,1,3,5,-4,1,2,1,-3,5,4/ END BLOCK DATA BLOCK2 C-----Equivalent positions for the H.M. space group symbols CHARACTER*7 SPG3(108) INTEGER*2 NP3(108),ICO3(108,3,6) COMMON/GSP2/SPG3 1 /GRP3/NP3,ICO3 DATA NP3/-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3, a -3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3, b -3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3, c -3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3, d -3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3,-3, e -3,-3,-3,-3,-3,-3,-3,-3,-3,-3/ DATA SPG3/ 'Pmmm ','Pnnn ','Pccm ','Pmaa ','Pbmb ', 1 'Pban ','Pncb ','Pcna ','Pmma ','Pbmm ','Pmcm ', 2 'Pmam ','Pmmb ','Pcmm ','Pnna ','Pbnn ','Pncn ', 3 'Pnan ','Pnnb ','Pcnn ','Pmna ','Pbmn ','Pncm ', 4 'Pman ','Pnmb ','Pcnm ','Pcca ','Pbaa ','Pbcb ', 5 'Pbab ','Pccb ','Pcaa ','Pbam ','Pmcb ','Pcma ', 6 'Pccn ','Pnaa ','Pbnb ','Pbcm ','Pmca ','Pbma ', 7 'Pcmb ','Pcam ','Pmab ','Pnnm ','Pmnn ','Pnmn ', 8 'Pmmn ','Pnmm ','Pmnm ','Pbcn ','Pnab ','Pnca ', 9 'Pbna ','Pcnb ','Pcan ','Pbca ','Pcab ','Pnma ', 1 'Pbnm ','Pmcn ','Pnam ','Pmnb ','Pcmn ','Cmcm ', 2 'Amma ','Bbmm ','Bmmb ','Ccmm ','Amam ','Cmca ', 3 'Abma ','Bbcm ','Bmab ','Ccmb ','Acam ','Cmmm ', 4 'Ammm ','Bmmm ','Cccm ','Amaa ','Bbmb ','Cmma ', 5 'Abmm ','Bmcm ','Bmam ','Cmmb ','Acmm ','Ccca ', 6 'Abaa ','Bbcb ','Bbab ','Cccb ','Acaa ','Fmmm ', 7 'Fddd ','Immm ','Ibam ','Imcb ','Icma ','Ibca ', 8 'Icab ','Imma ','Ibmm ','Imcm ','Imam ','Immb ', 9 'Icmm '/ DATA (((ICO3(I,J,K),K=1,6),J=1,3),I=1,8)/ * 1,2,1,3,1,-4,1,-2,1,3,1,4,1,2,1,-3,1, 4,1,-2,5,3,5,4, * 5,2,1,-3,5,4,5,2,5,3,1,-4,1,2,1,3,1,-4,1,2,1,-3,5,-4, * 1,-2,1,3,5,-4,1,-2,1,3,1,4,5,-2,1,3,1,-4,5,-2,1,-3,1,4, * 1,2,1,-3,1,4,1,-2,5,-3,1,4,1,2,5,-3,1,-4,5,-2,5,-3,1,4, * 5,-2,1,3,1,-4,1,2,5,-3,1,-4,1,2,5,-3,5,-4,1,-2,5,-3,1,4, * 1,-2,1,3,5,-4,5,-2,1,3,5,-4,1,2,1,-3,5,-4,5,-2,1,-3,1,4/ DATA (((ICO3(I,J,K),K=1,6),J=1,3),I=9,16)/ * 1,2,1,-3,1,4,5,-2,1,3,1,4,5,2,1,3,1,-4,1,2,1,3,1,-4, * 1,2,5,-3,1,4,1,-2,5,3,1,4,1,-2,1,3,1,4,1,2,1,3,5,-4, * 1,2,1,-3,5,4,1,2,1,3,1,-4,5,-2,1,3,1,4,5,2,1,-3,1,4, * 1,-2,1,3,1,4,1,2,5,-3,1,4,1,2,5,3,1,-4,1,2,1,-3,1,4, * 1,2,1,3,5,-4,1,-2,1,3,5,4,5,-2,1,-3,1,4,1,2,5,-3,5,-4, * 5,-2,5,3,5,-4,1,2,5,-3,1,-4,5,-2,1,3,5,-4,5,-2,5,-3,5,4/ DATA (((ICO3(I,J,K),K=1,6),J=1,3),I=17,24)/ * 1,-2,1,3,5,-4,5,-2,5,-3,1,4,5,2,5,-3,5,-4,5,-2,1,3,1,-4, * 1,2,5,-3,5,-4,5,-2,5,-3,5,4,1,-2,5,-3,1,4,5,-2,1,3,5,-4, * 5,2,5,-3,5,-4,1,2,1,-3,5,-4,5,-2,5,-3,1,4,5,-2,5,3,5,-4, * 1,-2,1,3,1,4,5,-2,1,3,5,-4,5,-2,1,-3,5,4,1,2,1,-3,1,4, * 5,-2,5,-3,1,4,5,2,5,-3,1,-4,1,2,1,3,1,-4,1,2,5,-3,5,-4, * 1,-2,5,3,5,-4,1,-2,1,3,1,4,5,-2,5,-3,1,4,5,-2,5,3,1,-4/ DATA (((ICO3(I,J,K),K=1,6),J=1,3),I=25,32)/ * 1,2,1,-3,1,4,1,2,5,-3,5,-4,1,-2,5,-3,5,4,1,2,1,3,1,-4, * 5,-2,1,3,5,-4,5,2,1,-3,5,-4,5,-2,1,-3,1,4,5,2,1,-3,5,-4, * 1,-2,1,3,5,-4,1,2,5,-3,1,-4,5,-2,5,3,1,-4,5,-2,1,-3,1,4, * 1,-2,1,3,5,-4,1,-2,5,-3,5,4,1,2,5,-3,1,-4,5,-2,1,3,1,-4, * 5,2,5,-3,1,-4,1,-2,5,-3,1,4,1,-2,5,-3,1,4,1,-2,5,3,5,-4, * 1,2,1,-3,5,-4,1,2,1,-3,5,-4,5,-2,1,-3,5,4,5,-2,1,3,1,-4/ DATA (((ICO3(I,J,K),K=1,6),J=1,3),I=33,40)/ * 1,-2,1,-3,1,4,5,2,5,-3,1,-4,5,-2,5,3,1,-4,1,2,1,-3,1,-4, * 1,-2,5,3,5,-4,1,-2,5,-3,5,4,1,-2,1,3,1,-4,5,-2,1,-3,5,4, * 5,2,1,-3,5,-4,5,-2,5,-3,1,4,5,2,1,-3,5,-4,1,-2,5,3,5,-4, * 1,2,5,-3,5,-4,5,-2,5,3,1,-4,5,-2,1,-3,5,4,5,-2,1,3,5,-4, * 1,-2,5,-3,5,4,5,2,5,-3,1,-4,1,2,1,3,5,-4,1,2,5,-3,1,-4, * 1,2,5,-3,5,4,5,-2,1,3,1,4,1,-2,1,3,5,-4,5,2,1,3,5,-4/ DATA (((ICO3(I,J,K),K=1,6),J=1,3),I=41,48)/ * 1,2,5,-3,1,4,5,-2,1,-3,1,4,5,-2,5,3,1,4,1,2,5,-3,1,4, * 1,2,1,-3,5,-4,1,2,5,3,5,-4,1,2,1,3,5,-4,5,-2,1,3,1,-4, * 5,-2,1,3,5,4,5,-2,1,3,1,4,1,-2,5,-3,1,4,5,2,5,-3,1,4, * 1,-2,1,-3,1,4,5,2,5,-3,5,-4,5,-2,5,3,5,-4,1,2,1,-3,1,-4, * 5,-2,5,3,5,-4,5,-2,5,-3,5,4,1,-2,1,3,1,-4,5,-2,5,-3,5,4, * 5,2,5,-3,5,-4,5,-2,1,3,1,4,1,2,5,-3,1,4,5,-2,5,-3,1,4/ DATA (((ICO3(I,J,K),K=1,6),J=1,3),I=49,56)/ * 1,2,5,-3,1,4,1,2,1,3,5,-4,1,2,5,-3,5,-4,1,2,1,3,5,-4, * 5,-2,1,3,1,4,5,-2,1,3,5,-4,5,-2,5,3,1,4,1,2,1,-3,5,4, * 5,-2,5,-3,5,4,1,2,5,3,5,-4,5,2,1,-3,1,4,5,2,5,-3,5,-4, * 1,2,5,-3,5,4,5,2,1,3,1,-4,5,2,5,-3,5,-4,5,2,1,3,5,-4, * 1,-2,5,3,1,4,5,-2,5,3,5,-4,5,-2,1,3,5,4,1,2,5,3,1,-4, * 5,-2,5,3,5,-4,5,2,5,-3,1,4,1,-2,1,3,5,4,5,-2,5,-3,5,4/ DATA (((ICO3(I,J,K),K=1,6),J=1,3),I=57,64)/ * 5,2,5,-3,1,-4,1,-2,5,3,5,-4,5,-2,1,-3,5,4,5,2,1,-3,5,-4, * 1,-2,5,-3,5,4,5,-2,5,3,1,-4,5,2,5,-3,5,-4,1,-2,5,3,1,-4, * 5,-2,1,-3,5,4,5,-2,5,3,5,-4,1,-2,1,-3,5,4,5,2,5,-3,1,-4, * 5,-2,5,-3,5,4,5,2,1,-3,1,-4,1,-2,5,3,5,-4,5,2,5,-3,5,-4, * 1,-2,1,-3,5,4,5,-2,5,3,1,-4,5,-2,5,3,5,-4,5,2,1,-3,1,-4, * 1,-2,5,-3,5,4,5,-2,5,-3,5,4,1,-2,5,3,1,-4,5,2,1,-3,5,-4/ DATA (((ICO3(I,J,K),K=1,6),J=1,3),I=65,72)/ * 1,-2,1,3,1,4,1,2,1,3,5,-4,1,2,1,-3,5,4,1,2,1,-3,1,4, * 5,-2,1,3,1,4,5,2,1,3,1,-4,1,2,1,3,1,-4,1,2,5,-3,1,4, * 1,-2,5,3,1,4,1,-2,1,3,1,4,1,2,5,-3,1,4,1,2,5,3,1,-4, * 1,2,1,-3,1,4,1,2,1,3,5,-4,1,-2,1,3,5,4,1,2,1,3,1,-4, * 5,-2,1,3,1,4,5,2,1,-3,1,4,1,-2,1,3,1,4,1,2,5,-3,5,4, * 1,2,5,3,5,-4,1,2,1,-3,1,4,5,2,1,3,5,-4,5,-2,1,3,5,4/ DATA (((ICO3(I,J,K),K=1,6),J=1,3),I=73,80)/ * 1,2,1,3,1,-4,5,-2,5,3,1,4,5,2,5,-3,1,4,1,-2,1,3,1,4, * 1,2,5,3,5,-4,1,2,5,-3,5,4,1,2,1,-3,1,4,5,-2,1,3,5,4, * 5,2,1,3,5,-4,1,2,1,3,1,-4,5,2,5,-3,1,4,5,-2,5,3,1,4, * 1,-2,1,-3,1,4,1,-2,1,3,1,4,1,2,1,-3,1,4,1,2,1,-3,1,-4, * 1,2,1,-3,1,4,1,2,1,3,1,-4,1,-2,1,3,1,-4,1,2,1,3,1,-4, * 1,-2,1,3,1,4,1,-2,1,-3,1,4,1,-2,1,3,5,-4,1,2,1,-3,5,-4/ DATA (((ICO3(I,J,K),K=1,6),J=1,3),I=81,88)/ * 1,2,1,-3,1,-4,5,-2,1,-3,1,4,5,-2,1,3,1,-4,1,-2,1,3,1,-4, * 1,2,5,-3,1,-4,1,-2,5,-3,1,4,1,2,1,-3,1,-4,5,-2,1,3,1,-4, * 5,-2,1,-3,1,4,1,-2,1,3,1,-4,1,-2,5,-3,1,4,1,2,5,-3,1,-4, * 1,-2,1,-3,1,4,1,2,1,-3,5,-4,1,-2,1,3,5,-4,1,2,1,-3,1,-4, * 5,-2,1,-3,1,4,5,-2,1,3,1,-4,1,-2,1,3,1,-4,1,2,5,-3,1,-4, * 1,-2,5,-3,1,4,1,-2,1,-3,1,4,1,-2,1,3,5,-4,1,2,1,-3,5,-4/ DATA (((ICO3(I,J,K),K=1,6),J=1,3),I=89,96)/ * 5,-2,1,3,5,4,5,2,5,-3,5,4,1,-2,5,-3,1,4,5,2,5,-3,1,4, * 5,2,5,3,5,-4,1,2,1,-3,5,-4,1,2,5,3,5,-4,5,-2,5,3,5,4, * 5,-2,1,3,1,-4,5,-2,5,3,1,4,5,2,5,3,5,-4,1,-2,1,3,5,-4, * 1,2,5,-3,5,4,5,-2,5,3,5,4,5,-2,1,-3,1,4,5,2,1,3,5,-4, * 5,2,5,-3,5,4,1,2,5,-3,1,-4,1,2,1,-3,1,-4,1,-2,1,3,1,-4, * 1,-2,1,-3,1,4,1,2,6,-3,6,-4,6,-2,1,3,6,-4,6,-2,6,-3,1,4/ DATA (((ICO3(I,J,K),K=1,6),J=1,3),I=97,104)/ * 1,2,1,-3,1,-4,1,-2,1,3,1,-4,1,-2,1,-3,1,4,1,-2,1,-3,1,4, * 1,-2,1,3,5,-4,1,2,1,-3,5,-4,1,2,1,-3,1,-4,5,-2,1,-3,1,4, * 5,-2,1,3,1,-4,1,-2,1,3,1,-4,1,2,5,-3,1,-4,1,-2,5,-3,1,4, * 1,2,1,-3,5,-4,5,-2,1,3,1,-4,1,-2,5,-3,1,4,1,2,5,-3,1,-4, * 5,-2,1,-3,1,4,1,-2,1,3,5,-4,1,2,1,-3,1,-4,1,2,5,3,1,-4, * 1,2,5,-3,1,4,1,-2,1,3,1,-4,1,-2,1,3,5,4,1,2,1,3,5,-4/ DATA (((ICO3(I,J,K),K=1,6),J=1,3),I=105,108)/ * 1,-2,1,-3,1,4,5,2,1,-3,1,4,5,-2,1,3,1,4,1,2,1,-3,1,-4, * 1,2,1,-3,5,4,1,2,1,3,5,-4,1,-2,1,3,1,-4,5,2,1,3,1,-4, * 5,-2,1,3,1,4,1,-2,1,-3,1,4,1,-2,5,3,1,4,1,2,5,-3,1,4/ END BLOCK DATA BLOCK3 C-----Equivalent positions for the H.M. space group symbols CHARACTER*7 SPG4(14),SPG5(54) INTEGER*2 NP4(14),ICO4(14,3,6),NP5(54),ICO5(54,7,6) COMMON/GSP3/SPG4,SPG5 1 /GRP4/NP4,ICO4 2 /GRP5/NP5,ICO5 DATA NP4/3,3,3,3,3,3,3,3,-3,-3,-3,-3,-3,-3/ DATA SPG4/ 'P4 ','P41 ','P42 ','P43 ','I4 ', 1 'I41 ','P-4 ','I-4 ','P4/m ','P42/m ','P4/n ', 2 'P42/n ','I4/m ','I41/a '/ DATA (((ICO4(I,J,K),K=1,6),J=1,3),I=1,7)/ * 1,-2,1,-3,1,4,1,3,1,-2,1,4,1,-3,1,2,1,4,1,-2,1,-3,5,4, * 1,-3,1,2,6,4,1,3,1,-2,7,4,1,-2,1,-3,1,4,1,-3,1,2,5,4, * 1,3,1,-2,5,4,1,-2,1,-3,5,4,1,-3,1,2,7,4,1,3,1,-2,6,4, * 1,-2,1,-3,1,4,1,-3,1,2,1,4,1,3,1,-2,1,4,1,-2,1,-3,1,4, * 1,-3,5,2,6,4,1,3,5,-2,6,4,1,-2,1,-3,1,4,1,3,1,-2,1,-4, * 1,-3,1,2,1,-4/ DATA (((ICO4(I,J,K),K=1,6),J=1,3),I=8,14)/ * 1,-2,1,-3,1,4,1,3,1,-2,1,-4,1,-3,1,2,1,-4, * 1,2,1,3,1,-4,1,-3,1,2,1,4,1,3,1,-2,1,4,1,-2,1,-3,1,4, * 1,-3,1,2,5,4,1,3,1,-2,5,4,5,-2,5,-3,1,4,5,-3,1,2,1,4, * 1,3,5,-2,1,4,5,-2,5,-3,1,4,1,-3,5,2,5,4,5,3,1,-2,5,4, * 1,2,1,3,1,-4,1,-3,1,2,1,4,1,3,1,-2,1,4,1,2,5,3,1,-4, * 7,-3,6,2,6,4,6,3,6,-2,6,4/ DATA NP5/7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7, a 7,7,7,7,7,7,7,-7,-7,-7,-7,-7,-7,-7,-7,-7,-7,-7,-7,-7,-7,-7,-7, b -7,-7,-7,-7/ DATA SPG5/ 'P422 ','P4212 ','P4122 ','P41212 ','P4222 ', 1 'P42212 ','P4322 ','P43212 ','I422 ','I4122 ','P4mm ', 2 'P4bm ','P42cm ','P42nm ','P4cc ','P4nc ','P42mc ', 3 'P42bc ','I4mm ','I4cm ','I41md ','I41cd ','P-42m ', 4 'P-42c ','P-421m ','P-421c ','P-4m2 ','P-4c2 ','P-4b2 ', 5 'P-4n2 ','I-4m2 ','I-4c2 ','I-42m ','I-42d ','P4/mmm ', 6 'P4/mcc ','P4/nbm ','P4/nnc ','P4/mbm ','P4/mnc ','P4/nmm ', 8 'P4/ncc ','P42/mmc','P42/mcm','P42/nbc','P42/nnm','P42/mbc', 9 'P42/mnm','P42/nmc','P42/ncm','I4/mmm ','I4/mcm ','I41/amd', 1 'I41/acd'/ DATA (((ICO5(I,J,K),K=1,6),J=1,7),I=1,3)/ * 1,-2,1,-3,1,4,1,-2,1,3,1,-4,1,2,1,-3,1,-4,1,-3,1,-2,1,-4, * 1,3,1,2,1,-4,1,3,1,-2,1,4,1,-3,1,2,1,4,1,-2,1,-3,1,4, * 5,-2,5,3,1,-4,5,2,5,-3,1,-4,1,3,1,2,1,-4,1,-3,1,-2,1,-4, * 5,3,5,-2,1,4,5,-3,5,2,1,4,1,-2,1,-3,5,4,1,-3,1,2,6,4, * 1,3,1,-2,7,4,1,-2,1,3,1,-4,1,2,1,-3,5,-4,1,-3,1,-2,6,-4, * 1,3,1,2,7,-4/ DATA (((ICO5(I,J,K),K=1,6),J=1,7),I=4,6)/ * 1,-2,1,-3,5,4,5,-3,5,2,6,4,5,3,5,-2,7,4, * 1,3,1,2,1,-4,1,-3,1,-2,5,-4,5,-2,5,3,6,-4,5,2,5,-3,7,-4, * 1,-2,1,-3,1,4,1,-3,1,2,5,4,1,3,1,-2,5,4,1,-2,1,3,1,-4, * 1,2,1,-3,1,-4,1,3,1,2,5,-4,1,-3,1,-2,5,-4,1,-2,1,-3,1,4, * 5,-2,5,3,5,-4,5,2,5,-3,5,-4,1,3,1,2,1,-4,1,-3,1,-2,1,-4, * 5,-3,5,2,5,4,5,3,5,-2,5,4/ DATA (((ICO5(I,J,K),K=1,6),J=1,7),I=7,9)/ * 1,-2,1,-3,5,4,1,-3,1,2,7,4, * 1,3,1,-2,6,4,1,-2,1,3,1,-4,1,2,1,-3,5,-4,1,-3,1,-2,7,-4, * 1,3,1,2,6,-4,1,-2,1,-3,5,4,5,-3,5,2,7,4,5,3,5,-2,6,4, * 1,3,1,2,1,-4,1,-3,1,-2,5,-4,5,-2,5,3,7,-4,5,2,5,-3,6,-4, * 1,-2,1,-3,1,4,1,-2,1,3,1,-4,1,2,1,-3,1,-4,1,3,1,2,1,-4, * 1,-3,1,-2,1,-4,1,-3,1,2,1,4,1,3,1,-2,1,4/ DATA (((ICO5(I,J,K),K=1,6),J=1,7),I=10,12)/ * 1,-2,1,-3,1,4, * 1,-2,5,3,6,-4,1,2,5,-3,6,-4,1,3,1,2,1,-4,1,-3,1,-2,1,-4, * 1,-3,5,2,6,4,1,3,5,-2,6,4,1,-2,1,-3,1,4,1,-2,1,3,1,4, * 1,2,1,-3,1,4,1,3,1,2,1,4,1,-3,1,-2,1,4,1,-3,1,2,1,4, * 1,3,1,-2,1,4,1,-2,1,-3,1,4,5,2,5,-3,1,4,5,-2,5,3,1,4, * 1,-3,1,2,1,4,1,3,1,-2,1,4,5,3,5,2,1,4,5,-3,5,-2,1,4/ DATA (((ICO5(I,J,K),K=1,6),J=1,7),I=13,15)/ * 1,-2,1,-3,1,4,1,2,1,-3,5,4,1,-2,1,3,5,4,1,3,1,2,1,4, * 1,-3,1,-2,1,4,1,3,1,-2,5,4,1,-3,1,2,5,4,1,-2,1,-3,1,4, * 5,2,5,-3,5,4,5,-2,5,3,5,4,1,3,1,2,1,4,1,-3,1,-2,1,4, * 5,3,5,-2,5,4,5,-3,5,2,5,4,1,-2,1,-3,1,4,1,-2,1,3,5,4, * 1,2,1,-3,5,4,1,-3,1,2,1,4,1,3,1,-2,1,4,1,3,1,2,5,4, * 1,-3,1,-2,5,4/ DATA (((ICO5(I,J,K),K=1,6),J=1,7),I=16,18)/ * 1,-2,1,-3,1,4,5,2,5,-3,5,4,5,-2,5,3,5,4, * 1,-3,1,2,1,4,1,3,1,-2,1,4,5,3,5,2,5,4,5,-3,5,-2,5,4, * 1,-2,1,-3,1,4,1,-2,1,3,5,4,1,3,1,-2,5,4,1,-2,1,3,1,4, * 1,2,1,-3,1,4,1,3,1,2,5,4,1,-3,1,-2,5,4,5,2,5,-3,1,4, * 1,-3,1,2,5,4,5,3,5,2,5,4,1,-2,1,-3,1,4,5,-2,5,3,1,4, * 1,3,1,-2,5,4,5,-3,5,-2,5,4/ DATA (((ICO5(I,J,K),K=1,6),J=1,7),I=19,21)/ * 1,-2,1,-3,1,4,1,-2,1,3,1,4, * 1,2,1,-3,1,4,1,3,1,2,1,4,1,-3,1,-2,1,4,1,3,1,-2,1,4, * 1,-3,1,2,1,4,1,-2,1,-3,1,4,5,-2,5,3,1,4,5,2,5,-3,1,4, * 1,-3,1,2,1,4,1,3,1,-2,1,4,5,3,5,2,1,4,5,-3,5,-2,1,4, * 1,-2,1,-3,1,4,1,3,5,2,6,4,1,-3,5,-2,6,4,1,-2,1,3,1,4, * 1,2,1,-3,1,4,1,-3,5,2,6,4,1,3,5,-2,6,4/ DATA (((ICO5(I,J,K),K=1,6),J=1,7),I=22,24)/ * 1,-2,1,3,5,4, * 1,3,5,-2,6,4,1,3,5,2,7,4,1,-2,1,-3,1,4,1,2,1,-3,5,4, * 1,-3,5,2,6,4,1,-3,5,-2,7,4,1,-2,1,-3,1,4,1,-2,1,3,1,-4, * 1,2,1,-3,1,-4,1,-3,1,2,1,-4,1,3,1,-2,1,-4,1,3,1,2,1,4, * 1,-3,1,-2,1,4,1,-2,1,-3,1,4,1,-2,1,3,5,-4,1,2,1,-3,5,-4, * 1,-3,1,2,1,-4,1,3,1,-2,1,-4,1,3,1,2,5,4,1,-3,1,-2,5,4/ DATA (((ICO5(I,J,K),K=1,6),J=1,7),I=25,27)/ * 5,-2,5,3,1,-4,1,-2,1,-3,1,4,5,2,5,-3,1,-4,1,-3,1,2,1,-4, * 5,3,5,2,1,4,1,3,1,-2,1,-4,5,-3,5,-2,1,4,5,-2,5,3,5,-4, * 1,-2,1,-3,1,4,5,2,5,-3,5,-4,1,-3,1,2,1,-4,5,3,5,2,5,4, * 1,3,1,-2,1,-4,5,-3,5,-2,5,4,1,-2,1,-3,1,4,1,-2,1, 3,1,4, * 1,2,1,-3,1,4,1,-3,1,2,1,-4,1,3,1,-2,1,-4,1,3,1,2,1,-4, * 1,-3,1,-2,1,-4/ DATA (((ICO5(I,J,K),K=1,6),J=1,7),I=28,30)/ * 1,-2,1,-3,1,4,1,-2,1,3,5,4,1,2,1,-3,5,4, * 1,-3,1,2,1,-4,1,3,1,-2,1,-4,1,3,1,2,5,-4,1,-3,1,-2,5,-4, * 5,-2,5,3,1,4,1,-2,1,-3,1,4,5,2,5,-3,1,4,1,-3,1,2,1,-4, * 5,3,5,2,1,-4,1,3,1,-2,1,-4,5,-3,5,-2,1,-4,5,-2,5,3,5,4, * 1,-2,1,-3,1,4,5,2,5,-3,5,4,1,-3,1,2,1,-4,5,3,5,2,5,-4, * 1,3,1,-2,1,-4,5,-3,5,-2,5,-4/ DATA (((ICO5(I,J,K),K=1,6),J=1,7),I=31,33)/ * 1,-2,1,-3,1,4,1,-2,1,3,1,4, * 1,2,1,-3,1,4,1,-3,1,2,1,-4,1,3,1,-2,1,-4,1,3,1,2,1,-4, * 1,-3,1,-2,1,-4,1,-2,1,-3,1,4,1,-2,1,3,5,4,1,2,1,-3,5,4, * 1,-3,1,2,1,-4,1,3,1,-2,1,-4,1,3,1,2,5,-4,1,-3,1,-2,5,-4, * 1,-2,1,-3,1,4,1,-2,1,3,1,-4,1,2,1,-3,1,-4,1,-3,1,2,1,-4, * 1,3,1,-2,1,-4,1,3,1,2,1,4,1,-3,1,-2,1,4/ DATA (((ICO5(I,J,K),K=1,6),J=1,7),I=34,36)/ * 1,-2,5,3,6,-4, * 1,-2,1,-3,1,4,1,2,5,-3,6,-4,1,-3,1,2,1,-4,1,3,5,2,6,4, * 1,3,1,-2,1,-4,1,-3,5,-2,6,4,1,2,1,3,1,-4,1,-2,1,3,1,4, * 1,2,1,-3,1,4,1,3,1,2,1,4,1,-3,1,2,1,4,1,3,1,-2,1,4, * 1,3,1,2,1,-4,1,2,1,3,1,-4,1,-3,1,2,1,4,1,3,1,-2,1,4, * 1,-2,1,3,5,4,1,2,1,-3,5,4,1,3,1,2,5,4,1,3,1,2,5,-4/ DATA (((ICO5(I,J,K),K=1,6),J=1,7),I=37,39)/ * 1,-2,5,3,1,4,5,2,1,-3,1,4,5,2,5,3,1,-4,1,3,1,2,1,-4, * 1,3,5,-2,1,4,5,-3,1,2,1,4,5,3,5,2,1,4,1,-2,5,3,5,4, * 5,2,1,-3,5,4,5,2,5,3,1,-4,1,3,1,2,5,-4,1,3,5,-2,1,4, * 5,-3,1,2,1,4,5,3,5,2,5,4,1,2,1,3,1,-4,5,2,5,-3,1,4, * 5,-2,5,3,1,4,1,-3,1,2,1,4,1,3,1,-2,1,4,5,3,5,2,1,4, * 5,-3,5,-2,1,4/ DATA (((ICO5(I,J,K),K=1,6),J=1,7),I=40,42)/ * 1,2,1,3,1,-4,5,2,5,-3,5,4,5,-2,5,3,5,4, * 1,-3,1,2,1,4,1,3,1,-2,1,4,5,3,5,2,5,4,5,-3,5,-2,5,4, * 5,-2,1,3,1,4,1,2,5,-3,1,4,5,-2,5,-3,1,4,1,3,1,2,1,4, * 5,-3,1,2,1,4,1,3,5,-2,1,4,5,-3,5,-2,1,4,5,-2,1,3,5,4, * 1,2,5,-3,5,4,5,-2,5,-3,1,4,1,3,1,2,5,4,5,-3,1,2,1,4, * 1,3,5,-2,1,4,5,-3,5,-2,5,4/ DATA (((ICO5(I,J,K),K=1,6),J=1,7),I=43,45)/ * 1,2,1,3,1,-4,1,2,1,-3,1,4, * 1,-2,1,3,1,4,1,3,1,2,5,-4,1,3,1,2,5,4,1,3,1,-2,5,-4, * 1,3,1,-2,5,4,1,2,1,3,1,-4,1,3,1,2,1,4,1,3,1,2,1,-4, * 1,-2,1,3,5,4,1,2,1,-3,5,4,1,3,1,-2,5,4,1,3,1,-2,5,-4, * 1,-2,5,3,1,4,5,2,1,-3,1,4,5,-2,5,-3,1,4,5,3,5,2,5,4, * 5,-3,1,2,5,4,1,3,5,-2,5,4,1,3,1,2,5,-4/ DATA (((ICO5(I,J,K),K=1,6),J=1,7),I=46,48)/ * 1,2,5,-3,5,-4, * 5,-2,1,3,5,-4,5,2,5,3,1,-4,5,3,5,2,1,4,5,-3,1,2,5,4, * 1,3,5,-2,5,4,1,3,1,2,1,-4,1,2,1,3,1,-4,1,-3,1,2,5,4, * 5,2,5,-3,1,4,5,3,5,2,5,4,1,3,1,-2,5,4,5,-2,5,3,1,4, * 5,-3,5,-2,5,4,1,2,1,3,1,-4,1,3,1,2,1,4,5,2,5,-3,5,4, * 5,-2,5,3,5,4,1,3,1,2,1,-4,5,3,5,-2,5,4,5,-3,5,2,5,4/ DATA (((ICO5(I,J,K),K=1,6),J=1,7),I=49,51)/ * 5,-2,1,3,1,4,1,2,5,-3,1,4,5,-2,5,-3,1,4,1,3,1,2,5,4, * 5,-3,1,2,5,4,1,3,5,-2,5,4,5,-3,5,-2,5,4,5,-2,1,3,5,4, * 1,2,5,-3,5,4,5,-2,5,-3,1,4,1,3,1,2,1,4,5,3,1,-2,5,-4, * 1,-3,5,2,5,-4,5,3,5,2,1,-4,1,2,1,3,1,-4,1,-2,1,3,1,4, * 1,2,1,-3,1,4,1,3,1,2,1,4,1,-3,1,2,1,4,1,3,1,-2,1,4, * 1,3,1,2,1,-4/ DATA (((ICO5(I,J,K),K=1,6),J=1,7),I=52,54)/ * 1,2,1,3,1,-4,1,3,1,-2,1,4,1,3,1,-2,1,-4, * 1,2,1,-3,5,4,1,2,1,-3,5,-4,1,3,1,2,5,4,1,3,1,2,5,-4, * 1,-2,1,3,1,4,1,2,5,-3,1,4,6,3,6,2,7,4,6,3,6,-2,7,4, * 1,-2,5,-3,1,4,7,-3,6,2,7,4,7,-3,6,-2,7,4,1,-2,1,3,5,4, * 6,3,6,2,6,4,7,-3,6,2,7,4,1,2,5,-3,5,4,1,-2,5,-3,1,4, * 6,3,6,-2,7,4,7,-3,6,-2,6,4/ END BLOCK DATA BLOCK4 C-----Equivalent positions for the H.M. space group symbols CHARACTER*7 SPG6(6),SPG7(28),SPG8(18) INTEGER*2 NP6(6),ICO6(6,2,6),NP7(28),ICO7(28,5,6),NP8(18), 1 ICO8(18,11,6) COMMON/GSP4/SPG6,SPG7,SPG8 1 /GRP6/NP6,ICO6 2 /GRP7/NP7,ICO7 2 /GRP8/NP8,ICO8 DATA NP6/2,2,2,2,-2,-2/ DATA SPG6/ 'P3 ','P31 ','P32 ','R3 ','P-3 ', 1 'R-3 '/ DATA (((ICO6(I,J,K),K=1,6),J=1,2),I=1,6)/ * 1,-3,2,-3,1,4,3,-2,1,-2,1,4,1,-3,2,-3,8,4,3,-2,1,-2,9,4, * 1,-3,2,-3,9,4,3,-2,1,-2,8,4,1,-3,2,-3,1,4,3,-2,1,-2,1,4, * 1,-3,2,-3,1,4,3,-2,1,-2,1,4,1,-3,2,-3,1,4,3,-2,1,-2,1,4/ DATA NP7/5,5,5,5,5,5,5,5,5,5,5,5,5,-5,-5,-5,-5,-5,-5,5,5,5,5,5, a 5,5,-5,-5/ DATA SPG7/ 'P312 ','P321 ','P3112 ','P3121 ','P3212 ', 1 'P3221 ','R32 ','P3m1 ','P31m ','P3c1 ','P31c ', 2 'R3m ','R3c ','P-31m ','P-31c ','P-3m1 ','P-3c1 ', 3 'R-3m ','R-3c ','P6 ','P61 ','P65 ','P62 ', 4 'P64 ','P63 ','P-6 ','P6/m ','P63/m '/ DATA (((ICO7(I,J,K),K=1,6),J=1,5),I=1,4)/ * 1,-3,2,-3,1,4,3,-2,1,-2,1,4,1,-3,1,-2,1,-4,1,2,2,-3,1,-4, * 3,-2,1,3,1,-4,1,-3,2,-3,1,4,3,-2,1,-2,1,4,1,3,1,2,1,-4, * 1,-2,3,-2,1,-4,2,-3,1,-3,1,-4,1,-3,2,-3,8,4,3,-2,1,-2,9,4, * 1,2,2,-3,1,-4,3,-2,1,3,8,-4,1,-3,1,-2,9,-4,1,-3,2,-3,8,4, * 3,-2,1,-2,9,4,1,3,1,2,1,-4,1,-2,3,-2,8,-4,2,-3,1,-3,9,-4/ DATA (((ICO7(I,J,K),K=1,6),J=1,5),I=5,8)/ * 1,-3,2,-3,9,4,3,-2,1,-2,8,4,1,2,2,-3,1,-4,3,-2,1,3,9,-4, * 1,-3,1,-2,8,-4,1,-3,2,-3,9,4,3,-2,1,-2,8,4,1,3,1,2,1,-4, * 1,-2,3,-2,9,-4,2,-3,1,-3,8,-4,1,-3,2,-3,1,4,3,-2,1,-2,1,4, * 1,3,1,2,1,-4,1,-2,3,-2,1,-4,2,-3,1,-3,1,-4,1,-3,2,-3,1,4, * 3,-2,1,-2,1,4,1,-3,1,-2,1,4,1,2,2,-3,1,4,3,-2,1,3,1,4/ DATA (((ICO7(I,J,K),K=1,6),J=1,5),I=9,12)/ * 1,-3,2,-3,1,4,3,-2,1,-2,1,4,1,3,1,2,1,4,1,-2,3,-2,1,4, * 2,-3,1,-3,1,4,1,-3,2,-3,1,4,3,-2,1,-2,1,4,1,-3,1,-2,5,4, * 1,2,2,-3,5,4,3,-2,1,3,5,4,1,-3,2,-3,1,4,3,-2,1,-2,1,4, * 1,3,1,2,5,4,1,-2,3,-2,5,4,2,-3,1,-3,5,4,1,-3,2,-3,1,4, * 3,-2,1,-2,1,4,1,-3,1,-2,1,4,1,2,2,-3,1,4,3,-2,1,3,1,4/ DATA (((ICO7(I,J,K),K=1,6),J=1,5),I=13,16)/ * 1,-3,2,-3,1,4,3,-2,1,-2,1,4,1,-3,1,-2,5,4,1,2,2,-3,5,4, * 3,-2,1,3,5,4,1,-3,2,-3,1,4,3,-2,1,-2,1,4,1,3,1,2,1,4, * 1,2,2,-3,1,-4,3,-2,1,3,1,-4,1,-3,2,-3,1,4,3,-2,1,-2,1,4, * 1,3,1,2,5,4,1,2,2,-3,5,-4,3,-2,1,3,5,-4,1,-3,2,-3,1,4, * 3,-2,1,-2,1,4,1,3,1,2,1,-4,1,2,2,-3,1,4,3,-2,1,3,1,4/ DATA (((ICO7(I,J,K),K=1,6),J=1,5),I=17,20)/ * 1,-3,2,-3,1,4,3,-2,1,-2,1,4,1,3,1,2,5,-4,1,2,2,-3,5,4, * 3,-2,1,3,5,4,1,-3,2,-3,1,4,3,-2,1,-2,1,4,1,3,1,2,1,-4, * 1,2,2,-3,1,4,3,-2,1,3,1,4,1,-3,2,-3,1,4,3,-2,1,-2,1,4, * 1,3,1,2,5,-4,1,2,2,-3,5,4,3,-2,1,3,5,4,1,-3,2,-3,1,4, * 3,-2,1,-2,1,4,1,-2,1,-3,1,4,1,3,3,-2,1,4,2,-3,1,2,1,4/ DATA (((ICO7(I,J,K),K=1,6),J=1,5),I=21,24)/ * 1,-3,2,-3,8,4,3,-2,1,-2,9,4,1,-2,1,-3,5,4,1,3,3,-2,11,4, * 2,-3,1,2,10,4,1,-3,2,-3,9,4,3,-2,1,-2,8,4,1,-2,1,-3,5,4, * 1,3,3,-2,10,4,2,-3,1,2,11,4,1,-3,2,-3,9,4,3,-2,1,-2,8,4, * 1,-2,1,-3,1,4,1,3,3,-2,9,4,2,-3,1,2,8,4,1,-3,2,-3,8,4, * 3,-2,1,-2,9,4,1,-2,1,-3,1,4,1,3,3,-2,8,4,2,-3,1,2,9,4/ DATA (((ICO7(I,J,K),K=1,6),J=1,5),I=25,28)/ * 1,-3,2,-3,1,4,3,-2,1,-2,1,4,1,-2,1,-3,5,4,1,3,3,-2,5,4, * 2,-3,1,2,5,4,1,-3,2,-3,1,4,3,-2,1,-2,1,4,1,2,1,3,1,-4, * 1,-3,2,-3,1,-4,2,-3,1,-2,1,-4,1,-3,2,-3,1,4,3,-2,1,-2,1,4, * 1,-2,1,-3,1,4,1,3,3,-2,1,4,2,-3,1,2,1,4,1,-3,2,-3,1,4, * 3,-2,1,-2,1,4,1,-2,1,-3,5,4,1,3,3,-2,5,4,2,-3,1,2,5,4/ DATA NP8/11,11,11,11,11,11,11,11,11,11,11,11,11,11,-11,-11,-11, a -11/ DATA SPG8/ 'P622 ','P6122 ','P6522 ','P6222 ','P6422 ', 1 'P6322 ','P6mm ','P6cc ','P63cm ','P63mc ','P6m2 ', 2 'P-6c2 ','P-62m ','P-62c ','P6/mmm ','P6/mcc ','P63/mcm', 3 'P63/mmc'/ DATA (((ICO8(I,J,K),K=1,6),J=1,11),I=1,2)/ * 1,-3,2,-3,1,4,3,-2,1,-2,1,4,1,-2,1,-3,1,4,1,3,3,-2,1,4, * 2,-3,1,2,1,4,1,3,1,2,1,-4,1,-2,3,-2,1,-4,2,-3,1,-3,1,-4, * 1,-3,1,-2,1,-4,1,2,2,-3,1,-4,3,-2,1,3,1,-4,1,-3,2,-3,8,4, * 3,-2,1,-2,9,4,1,-2,1,-3,5,4,1,3,3,-2,11,4,2,-3,1,2,10,4, * 1,3,1,2,8,-4,1,-2,3,-2,9,-4,2,-3,1,-3,1,-4,1,-3,1,-2,11,-4, * 1,2,2,-3,10,-4,3,-2,1,3,5,-4/ DATA (((ICO8(I,J,K),K=1,6),J=1,11),I=3,4)/ * 1,-3,2,-3,9,4,3,-2,1,-2,8,4, * 1,-2,1,-3,5,4,1,3,3,-2,10,4,2,-3,1,2,11,4,1,3,1,2,9,-4, * 1,-2,3,-2,8,-4,2,-3,1,-3,1,-4,1,-3,1,-2,10,-4,1,2,2,-3,11,-4, * 3,-2,1,3,5,-4,1,-3,2,-3,9,4,3,-2,1,-2,8,4,1,-2,1,-3,1,4, * 1,3,3,-2,9,4,2,-3,1,2,8,4,1,3,1,2,9,-4,1,-2,3,-2,8,-4, * 2,-3,1,-3,1,-4,1,-3,1,-2,9,-4,1,2,2,-3,8,-4,3,-2,1,3,1,-4/ DATA (((ICO8(I,J,K),K=1,6),J=1,11),I=5,6)/ * 1,-3,2,-3,8,4,3,-2,1,-2,9,4,1,-2,1,-3,1,4,1,3,3,-2,8,4, * 2,-3,1,2,9,4,1,3,1,2,8,-4,1,-2,3,-2,9,-4,2,-3,1,-3,1,-4, * 1,-3,1,-2,8,-4,1,2,2,-3,9,-4,3,-2,1,3,1,-4,1,-3,2,-3,1,4, * 3,-2,1,-2,1,4,1,3,1,2,1,-4,1,-2,3,-2,1,-4,2,-3,1,-3,1,-4, * 1,-2,1,-3,5,4,1,3,3,-2,5,4,2,-3,1,2,5,4,1,-3,1,-2,5,-4, * 1,2,2,-3,5,-4,3,-2,1,3,5,-4/ DATA (((ICO8(I,J,K),K=1,6),J=1,11),I=7,8)/ * 1,-3,2,-3,1,4,3,-2,1,-2,1,4, * 1,-2,1,-3,1,4,1,3,3,-2,1,4,2,-3,1,2,1,4,1,3,1,2,1,4, * 1,-2,3,-2,1,4,2,-3,1,-3,1,4,1,-3,1,-2,1,4,1,2,2,-3,1,4, * 3,-2,1,3,1,4,1,-3,2,-3,1,4,3,-2,1,-2,1,4,1,-2,1,-3,1,4, * 1,3,3,-2,1,4,2,-3,1,2,1,4,1,3,1,2,5,4,1,-2,3,-2,5,4, * 2,-3,1,-3,5,4,1,-3,1,-2,5,4,1,2,2,-3,5,4,3,-2,1,3,5,4/ DATA (((ICO8(I,J,K),K=1,6),J=1,11),I=9,10)/ * 1,-3,2,-3,1,4,3,-2,1,-2,1,4,1,3,1,2,1,4,1,-2,3,-2,1,4, * 2,-3,1,-3,1,4,1,-2,1,-3,5,4,1,3,3,-2,5,4,2,-3,1,2,5,4, * 1,-3,1,-2,5,4,1,2,2,-3,5,4,3,-2,1,3,5,4,1,-3,2,-3,1,4, * 3,-2,1,-2,1,4,1,-3,1,-2,1,4,1,2,2,-3,1,4,3,-2,1,3,1,4, * 1,-2,1,-3,5,4,1,3,3,-2,5,4,2,-3,1,2,5,4,1,3,1,2,5,4, * 1,-2,3,-2,5,4,2,-3,1,-3,5,4/ DATA (((ICO8(I,J,K),K=1,6),J=1,11),I=11,12)/ * 1,-3,2,-3,1,4,3,-2,1,-2,1,4, * 1,3,1,2,1,-4,1,-3,2,-3,1,-4,3,-2,1,-2,1,-4,1,-3,1,-2,1,4, * 1,2,2,-3,1,4,3,-2,1,3,1,4,1,-3,1,-2,1,-4,1,2,2,-3,1,-4, * 3,-2,1,3,1,-4,1,-3,2,-3,1,4,3,-2,1,-2,1,4,1,2,1,3,5,-4, * 1,-3,3,-2,5,-4,3,-2,1,-2,5,-4,1,-3,1,-2,5,4,1,2,2,-3,5,4, * 3,-2,1,3,5,4,1,-3,1,-2,1,-4,1,2,2,-3,1,-4,3,-2,1,3,1,-4/ DATA (((ICO8(I,J,K),K=1,6),J=1,11),I=13,14)/ * 1,-3,2,-3,1,4,3,-2,1,-2,1,4,1,2,1,3,1,-4,1,-3,2,-3,1,-4, * 3,-2,1,-2,1,-4,1,3,1,2,1,4,1,-2,3,-2,1,4,3,-2,1,-3,1,4, * 1,3,1,2,1,-4,1,-2,3,-2,1,-4,3,-2,1,-3,1,-4,1,-3,2,-3,1,4, * 3,-2,1,-2,1,4,1,2,1,3,5,-4,1,-3,2,-3,5,-4,3,-2,1,-2,5,-4, * 1,3,1,2,5,4,1,-2,3,-2,5,4,2,-3,1,-3,5,4,1,3,1,2,1,-4, * 1,-2,3,-2,1,-4,2,-3,1,-3,1,-4/ DATA (((ICO8(I,J,K),K=1,6),J=1,11),I=15,16)/ * 1,-3,2,-3,1,4,3,-2,1,-2,1,4, * 1,3,1,2,1,4,1,-2,3,-2,1,4,2,-3,1,-3,1,4,1,2,1,3,1,-4, * 1,-3,2,-3,1,-4,3,-2,1,-2,1,-4,1,3,1,2,1,-4,1,-2,3,-2,1,-4, * 2,-3,1,-3,1,-4,1,-3,2,-3,1,4,3,-2,1,-2,1,4,1,2,1,3,1,-4, * 1,-3,2,-3,1,-4,3,-2,1,-2,1,-4,1,3,1,2,5,4,1,-2,3,-2,5,4, * 2,-3,1,-3,5,4,1,-3,1,-2,5,4,1,2,2,-3,5,4,3,-2,1,3,5,4/ DATA (((ICO8(I,J,K),K=1,6),J=1,11),I=17,18)/ * 1,-3,2,-3,1,4,3,-2,1,-2,1,4,1,3,1,2,1,4,1,-2,3,-2,1,4, * 2,-3,1,-3,1,4,1,2,1,3,5,-4,1,-3,2,-3,5,-4,3,-2,1,-2,5,-4, * 1,3,1,2,5,-4,1,-2,3,-2,5,-4,2,-3,1,-3,5,-4,1,-3,2,-3,1,4, * 3,-2,1,-2,1,4,1,3,1,2,1,-4,1,-2,3,-2,1,-4,2,-3,1,-3,1,-4, * 1,2,1,3,5,-4,1,-3,2,-3,5,-4,3,-2,1,-2,5,-4,1,-3,1,-2,5,-4, * 1,2,2,-3,5,-4,3,-2,1,3,5,-4/ END BLOCK DATA BLOCK5 C-----Equivalent positions for the H.M. space group symbols CHARACTER*7 SPG9(5),SPG10(7) INTEGER*2 NP9(5),ICO9(5,11,6),NP10(7),ICO10(7,11,6) COMMON/GSP5/SPG9,SPG10 1 /GRP9/NP9,ICO9 2 /GRP10/NP10,ICO10 DATA NP9/11,11,11,11,11/ DATA SPG9/ 'P23 ','F23 ','I23 ','P213 ','I213 '/ DATA (((ICO9(I,J,K),K=1,6),J=1,11),I=1,2)/ * 1,4,1,2,1,3,1,3,1,4,1,2,1,2,1,-3,1,-4,1,4,1,-2,1,-3, * 1,3,1,-4,1,-2,1,-2,1,3,1,-4,1,-4,1,2,1,-3,1,-3,1,4,1,-2, * 1,-2,1,-3,1,4,1,-4,1,-2,1,3,1,-3,1,-4,1,2,1,4,1,2,1,3, * 1,3,1,4,1,2,1,2,1,-3,1,-4,1,4,1,-2,1,-3,1,3,1,-4,1,-2, * 1,-2,1,3,1,-4,1,-4,1,2,1,-3,1,-3,1,4,1,-2,1,-2,1,-3,1,4, * 1,-4,1,-2,1,3,1,-3,1,-4,1,2/ DATA (((ICO9(I,J,K),K=1,6),J=1,11),I=3,3)/ * 1,4,1,2,1,3,1,3,1,4,1,2, * 1,2,1,-3,1,-4,1,4,1,-2,1,-3,1,3,1,-4,1,-2,1,-2,1,3,1,-4, * 1,-4,1,2,1,-3,1,-3,1,4,1,-2,1,-2,1,-3,1,4,1,-4,1,-2,1,3, * 1,-3,1,-4,1,2/ DATA (((ICO9(I,J,K),K=1,6),J=1,11),I=4,5)/ * 1,4,1,2,1,3,1,3,1,4,1,2,5,2,5,-3,1,-4, * 5,4,5,-2,1,-3,5,3,5,-4,1,-2,1,-2,5,3,5,-4,1,-4,5,2,5,-3, * 1,-3,5,4,5,-2,5,-2,1,-3,5,4,5,-4,1,-2,5,3,5,-3,1,-4,5,2, * 1,4,1,2,1,3,1,3,1,4,1,2,5,2,5,-3,1,-4,5,4,5,-2,1,-3, * 5,3,5,-4,1,-2,1,-2,5,3,5,-4,1,-4,5,2,5,-3,1,-3,5,4,5,-2, * 5,-2,1,-3,5,4,5,-4,1,-2,5,3,5,-3,1,-4,5,2/ DATA NP10/-11,-11,-11,-11,-11,-11,-11/ DATA SPG10/ 'Pm3 ','Pn3 ','Fm3 ','Fd3 ','Im3 ', 1 'Pa3 ','Ia3 '/ DATA (((ICO10(I,J,K),K=1,6),J=1,11),I=1,2)/ * 1,4,1,2,1,3,1,3,1,4,1,2,1,2,1,-3,1,-4,1,4,1,-2,1,-3, * 1,3,1,-4,1,-2,1,-2,1,3,1,-4,1,-4,1,2,1,-3,1,-3,1,4,1,-2, * 1,-2,1,-3,1,4,1,-4,1,-2,1,3,1,-3,1,-4,1,2,1,4,1,2,1,3, * 1,3,1,4,1,2,1,2,5,-3,5,-4,5,-2,1,3,5,-4,5,-2,5,-3,1,4, * 1,4,5,-2,5,-3,5,-4,1,2,5,-3,5,-4,5,-2,1,3,1,3,5,-4,5,-2, * 5,-3,1,4,5,-2,5,-3,5,-4,1,2/ DATA (((ICO10(I,J,K),K=1,6),J=1,11),I=3,4)/ * 1,4,1,2,1,3,1,3,1,4,1,2, * 1,2,1,-3,1,-4,1,4,1,-2,1,-3,1,3,1,-4,1,-2,1,-2,1,3,1,-4, * 1,-4,1,2,1,-3,1,-3,1,4,1,-2,1,-2,1,-3,1,4,1,-4,1,-2,1,3, * 1,-3,1,-4,1,2,1,4,1,2,1,3,1,3,1,4,1,2,1,2,6,-3,6,-4, * 6,-2,1,3,6,-4,6,-2,6,-3,1,4,1,4,6,-2,6,-3,6,-4,1,2,6,-3, * 6,-4,6,-2,1,3,1,3,6,-4,6,-2,6,-3,1,4,6,-2,6,-3,6,-4,1,2/ DATA (((ICO10(I,J,K),K=1,6),J=1,11),I=5,6)/ * 1,4,1,2,1,3,1,3,1,4,1,2,1,2,1,-3,1,-4,1,4,1,-2,1,-3, * 1,3,1,-4,1,-2,1,-2,1,3,1,-4,1,-4,1,2,1,-3,1,-3,1,4,1,-2, * 1,-2,1,-3,1,4,1,-4,1,-2,1,3,1,-3,1,-4,1,2,1,4,1,2,1,3, * 1,3,1,4,1,2,5,2,5,-3,1,-4,1,-2,5,3,5,-4,5,-2,1,-3,5,4, * 5,4,5,-2,1,-3,1,-4,5,2,5,-3,5,-4,1,-2,5,3,5,3,5,-4,1,-2, * 1,-3,5,4,5,-2,5,-3,1,-4,5,2/ DATA (((ICO10(I,J,K),K=1,6),J=1,11),I=7,7)/ * 1,4,1,2,1,3,1,3,1,4,1,2, * 1,2,1,-3,5,-4,5,-2,1,3,1,-4,1,-2,5,-3,1,4,1,4,1,-2,5,-3, * 5,-4,1,2,1,-3,1,-4,5,-2,1,3,1,3,1,-4,5,-2,5,-3,1,4,1,-2, * 1,-3,5,-4,1,2/ END BLOCK DATA BLOCK6 C-----Equivalent positions for the H.M. space group symbols CHARACTER*7 SPG11(14) INTEGER*2 NP11(14),ICO11(14,23,6) COMMON/GSP6/SPG11 1 /GRP11/NP11,ICO11 DATA NP11/23,23,23,23,23,23,23,23,23,23,23,23,23,23/ DATA SPG11/ 'P432 ','P4232 ','F432 ','F4132 ','I432 ', 1 'P4332 ','P4132 ','I4132 ','P-43m ','F-43m ','I-43m ', 2 'P-43n ','F-43c ','I-43d '/ DATA (((ICO11(I,J,K),K=1,6),J=1,23),I=1,1)/ * 1,4,1,2,1,3,1,3,1,4,1,2,1,-2,1,-4,1,-3,1,-3,1,-2,1,-4, * 1,-4,1,-3,1,-2,1,2,1,-3,1,-4,1,4,1,-2,1,-3,1,3,1,-4,1,-2, * 1,-2,1,4,1,3,1,-3,1,2,1,4,1,-4,1,3,1,2,1,-2,1,3,1,-4, * 1,-4,1,2,1,-3,1,-3,1,4,1,-2,1,2,1,-4,1,3,1,3,1,-2,1,4, * 1,4,1,-3,1,2,1,-2,1,-3,1,4,1,-4,1,-2,1,3,1,-3,1,-4,1,2, * 1,2,1,4,1,-3,1,3,1,2,1,-4,1,4,1,3,1,-2/ DATA (((ICO11(I,J,K),K=1,6),J=1,23),I=2,2)/ * 1,-2,1,3,1,-4, * 5,-2,5,-4,5,-3,5,2,5,-4,5,3,1,4,1,2,1,3,1,-4,1,2,1,-3, * 5,-3,5,-2,5,-4,5,3,5,-2,5,4,1,3,1,4,1,2,1,-3,1,4,1,-2, * 5,-4,5,-3,5,-2,5,4,5,-3,5,2,1,2,1,-3,1,-4,1,-2,1,-3,1,4, * 5,-2,5,4,5,3,5,2,5,4,5,-3,1,4,1,-2,1,-3,1,-4,1,-2,1,3, * 5,-3,5,2,5,4,5,3,5,2,5,-4,1,3,1,-4,1,-2,1,-3,1,-4,1,2, * 5,-4,5,3,5,2,5,4,5,3,5,-2/ DATA (((ICO11(I,J,K),K=1,6),J=1,23),I=3,3)/ * 1,4,1,2,1,3,1,3,1,4,1,2, * 1,-2,1,-4,1,-3,1,-3,1,-2,1,-4,1,-4,1,-3,1,-2,1,2,1,-3,1,-4, * 1,4,1,-2,1,-3,1,3,1,-4,1,-2,1,-2,1,4,1,3,1,-3,1,2,1,4, * 1,-4,1,3,1,2,1,-2,1,3,1,-4,1,-4,1,2,1,-3,1,-3,1,4,1,-2, * 1,2,1,-4,1,3,1,3,1,-2,1,4,1,4,1,-3,1,2,1,-2,1,-3,1,4, * 1,-4,1,-2,1,3,1,-3,1,-4,1,2,1,2,1,4,1,-3,1,3,1,2,1,-4, * 1,4,1,3,1,-2/ DATA (((ICO11(I,J,K),K=1,6),J=1,23),I=4,4)/ * 1,-2,1,3,1,-4,6,-2,6,-4,6,-3,6,2,6,-4,6,3, * 1,4,1,2,1,3,1,-4,1,2,1,-3,6,-3,6,-2,6,-4,6,3,6,-2,6,4, * 1,3,1,4,1,2,1,-3,1,4,1,-2,6,-4,6,-3,6,-2,6,4,6,-3,6,2, * 1,2,1,-3,1,-4,1,-2,1,-3,1,4,6,-2,6,4,6,3,6,2,6,4,6,-3, * 1,4,1,-2,1,-3,1,-4,1,-2,1,3,6,-3,6,2,6,4,6,3,6,2,6,-4, * 1,3,1,-4,1,-2,1,-3,1,-4,1,2,6,-4,6,3,6,2,6,4,6,3,6,-2/ DATA (((ICO11(I,J,K),K=1,6),J=1,23),I=5,5)/ * 1,4,1,2,1,3,1,3,1,4,1,2,1,-2,1,-4,1,-3,1,-3,1,-2,1,-4, * 1,-4,1,-3,1,-2,1,2,1,-3,1,-4,1,4,1,-2,1,-3,1,3,1,-4,1,-2, * 1,-2,1,4,1,3,1,-3,1,2,1,4,1,-4,1,3,1,2,1,-2,1,3,1,-4, * 1,-4,1,2,1,-3,1,-3,1,4,1,-2,1,2,1,-4,1,3,1,3,1,-2,1,4, * 1,4,1,-3,1,2,1,-2,1,-3,1,4,1,-4,1,-2,1,3,1,-3,1,-4,1,2, * 1,2,1,4,1,-3,1,3,1,2,1,-4,1,4,1,3,1,-2/ DATA (((ICO11(I,J,K),K=1,6),J=1,23),I=6,6)/ * 5,2,5,-3,1,-4, * 1,-2,5,3,5,-4,5,-2,1,-3,5,4,1,4,1,2,1,3,5,4,5,-2,1,-3, * 1,-4,5,2,5,-3,5,-4,1,-2,5,3,1,3,1,4,1,2,5,3,5,-4,1,-2, * 1,-3,5,4,5,-2,5,-3,1,-4,5,2,6,-2,6,-4,6,-3,7,2,7,-4,6,3, * 6,-3,6,-2,6,-4,7,3,7,-2,6,4,6,-4,6,-3,6,-2,7,4,7,-3,6,2, * 7,-2,6,4,7,3,6,2,7,4,7,-3,7,-3,6,2,7,4,6,3,7,2,7,-4, * 7,-4,6,3,7,2,6,4,7,3,7,-2/ DATA (((ICO11(I,J,K),K=1,6),J=1,23),I=7,7)/ * 5,2,5,-3,1,-4,1,-2,5,3,5,-4, * 5,-2,1,-3,5,4,1,4,1,2,1,3,5,4,5,-2,1,-3,1,-4,5,2,5,-3, * 5,-4,1,-2,5,3,1,3,1,4,1,2,5,3,5,-4,1,-2,1,-3,5,4,5,-2, * 5,-3,1,-4,5,2,7,-2,7,-4,7,-3,6,2,6,-4,7,3,7,-3,7,-2,7,-4, * 6,3,6,-2,7,4,7,-4,7,-3,7,-2,6,4,6,-3,7,2,6,-2,7,4,6,3, * 7,2,6,4,6,-3,6,-3,7,2,6,4,7,3,6,2,6,-4,6,-4,7,3,6,2, * 7,4,6,3,6,-2/ DATA (((ICO11(I,J,K),K=1,6),J=1,23),I=8,8)/ * 5,2,5,-3,1,-4,1,-2,5,3,5,-4,5,-2,1,-3,5,4, * 1,4,1,2,1,3,5,4,5,-2,1,-3,1,-4,5,2,5,-3,5,-4,1,-2,5,3, * 1,3,1,4,1,2,5,3,5,-4,1,-2,1,-3,5,4,5,-2,5,-3,1,-4,5,2, * 6,-2,6,-4,6,-3,7,2,7,-4,6,3,6,-3,6,-2,6,-4,7,3,7,-2,6,4, * 6,-4,6,-3,6,-2,7,4,7,-3,6,2,7,-2,6,4,7,3,6,2,7,4,7,-3, * 7,-3,6,2,7,4,6,3,7,2,7,-4,7,-4,6,3,7,2,6,4,7,3,7,-2/ DATA (((ICO11(I,J,K),K=1,6),J=1,23),I=9,9)/ * 1,4,1,2,1,3,1,3,1,4,1,2,1,2,1,4,1,3,1,3,1,2,1,4, * 1,4,1,3,1,2,1,2,1,-3,1,-4,1,4,1,-2,1,-3,1,3,1,-4,1,-2, * 1,2,1,-4,1,-3,1,3,1,-2,1,-4,1,4,1,-3,1,-2,1,-2,1,3,1,-4, * 1,-4,1,2,1,-3,1,-3,1,4,1,-2,1,-2,1,4,1,-3,1,-3,1,2,1,-4, * 1,-4,1,3,1,-2,1,-2,1,-3,1,4,1,-4,1,-2,1,3,1,-3,1,-4,1,2, * 1,-2,1,-4,1,3,1,-3,1,-2,1,4,1,-4,1,-3,1,2/ DATA (((ICO11(I,J,K),K=1,6),J=1,23),I=10,10)/ * 1,4,1,2,1,3, * 1,3,1,4,1,2,1,2,1,4,1,3,1,3,1,2,1,4,1,4,1,3,1,2, * 1,2,1,-3,1,-4,1,4,1,-2,1,-3,1,3,1,-4,1,-2,1,2,1,-4,1,-3, * 1,3,1,-2,1,-4,1,4,1,-3,1,-2,1,-2,1,3,1,-4,1,-4,1,2,1,-3, * 1,-3,1,4,1,-2,1,-2,1,4,1,-3,1,-3,1,2,1,-4,1,-4,1,3,1,-2, * 1,-2,1,-3,1,4,1,-4,1,-2,1,3,1,-3,1,-4,1,2,1,-2,1,-4,1,3, * 1,-3,1,-2,1,4,1,-4,1,-3,1,2/ DATA (((ICO11(I,J,K),K=1,6),J=1,23),I=11,11)/ * 1,4,1,2,1,3,1,3,1,4,1,2, * 1,2,1,4,1,3,1,3,1,2,1,4,1,4,1,3,1,2,1,2,1,-3,1,-4, * 1,4,1,-2,1,-3,1,3,1,-4,1,-2,1,2,1,-4,1,-3,1,3,1,-2,1,-4, * 1,4,1,-3,1,-2,1,-2,1,3,1,-4,1,-4,1,2,1,-3,1,-3,1,4,1,-2, * 1,-2,1,4,1,-3,1,-3,1,2,1,-4,1,-4,1,3,1,-2,1,-2,1,-3,1,4, * 1,-4,1,-2,1,3,1,-3,1,-4,1,2,1,-2,1,-4,1,3,1,-3,1,-2,1,4, * 1,-4,1,-3,1,2/ DATA (((ICO11(I,J,K),K=1,6),J=1,23),I=12,12)/ * 1,4,1,2,1,3,1,3,1,4,1,2,1,-2,1,3,1,-4, * 1,-4,1,2,1,-3,1,-3,1,4,1,-2,1,2,1,-3,1,-4,1,4,1,-2,1,-3, * 1,3,1,-4,1,-2,1,-2,1,-3,1,4,1,-4,1,-2,1,3,1,-3,1,-4,1,2, * 5,2,5,4,5,3,5,3,5,2,5,4,5,4,5,3,5,2,5,2,5,-4,5,-3, * 5,3,5,-2,5,-4,5,4,5,-3,5,-2,5,-2,5,4,5,-3,5,-3,5,2,5,-4, * 5,-4,5,3,5,-2,5,-2,5,-4,5,3,5,-3,5,-2,5,4,5,-4,5,-3,5,2/ DATA (((ICO11(I,J,K),K=1,6),J=1,23),I=13,13)/ * 1,4,1,2,1,3,1,3,1,4,1,2,1,-2,1,3,1,-4,1,-4,1,2,1,-3, * 1,-3,1,4,1,-2,1,2,1,-3,1,-4,1,4,1,-2,1,-3,1,3,1,-4,1,-2, * 1,-2,1,-3,1,4,1,-4,1,-2,1,3,1,-3,1,-4,1,2,1,2,1,4,5,3, * 1,3,1,2,5,4,1,4,1,3,5,2,1,2,1,-4,5,-3,1,3,1,-2,5,-4, * 1,4,1,-3,5,-2,1,-2,1,4,5,-3,1,-3,1,2,5,-4,1,-4,1,3,5,-2, * 1,-2,1,-4,5,3,1,-3,1,-2,5,4,1,-4,1,-3,5,2/ DATA (((ICO11(I,J,K),K=1,6),J=1,23),I=14,14)/ * 1,4,1,2,1,3, * 1,3,1,4,1,2,5,2,5,-3,1,-4,1,-2,5,3,5,-4,5,-2,1,-3,5,4, * 5,4,5,-2,1,-3,1,-4,5,2,5,-3,5,-4,1,-2,5,3,5,3,5,-4,1,-2, * 1,-3,5,4,5,-2,5,-3,1,-4,5,2,6,2,6,4,6,3,7,2,6,-4,7,-3, * 7,-2,7,4,6,-3,6,-2,7,-4,7,3,6,3,6,2,6,4,7,3,6,-2,7,-4, * 7,-3,7,2,6,-4,6,-3,7,-2,7,4,6,4,6,3,6,2,7,4,6,-3,7,-2, * 7,-4,7,3,6,-2,6,-4,7,-3,7,2/ END BLOCK DATA BLOCK7 C-----Equivalent positions for the H.M. space group symbols CHARACTER*7 SPG12(10) INTEGER*2 NP12(10),ICO12(10,23,6) COMMON/GSP7/SPG12 1 /GRP12/NP12,ICO12 DATA NP12/-23,-23,-23,-23,-23,-23,-23,-23,-23,-23/ DATA SPG12/ 'Pm3m ','Pn3n ','Pm3n ','Pn3m ','Fm3m ', 1 'Fm3c ','Fd3m ','Fd3c ','Im3m ','Ia3d '/ DATA (((ICO12(I,J,K),K=1,6),J=1,23),I=1,1)/ * 1,4,1,2,1,3,1,3,1,4,1,2,1,2,1,4,1,3,1,3,1,2,1,4, * 1,4,1,3,1,2,1,2,1,-3,1,-4,1,4,1,-2,1,-3,1,3,1,-4,1,-2, * 1,2,1,-4,1,-3,1,3,1,-2,1,-4,1,4,1,-3,1,-2,1,-2,1,3,1,-4, * 1,-4,1,2,1,-3,1,-3,1,4,1,-2,1,-2,1,4,1,-3,1,-3,1,2,1,-4, * 1,-4,1,3,1,-2,1,-2,1,-3,1,4,1,-4,1,-2,1,3,1,-3,1,-4,1,2, * 1,-2,1,-4,1,3,1,-3,1,-2,1,4,1,-4,1,-3,1,2/ DATA (((ICO12(I,J,K),K=1,6),J=1,23),I=2,2)/ * 1,4,1,2,1,3, * 1,3,1,4,1,2,1,2,5,-3,5,-4,1,4,5,-2,5,-3,1,3,5,-4,5,-2, * 5,-2,1,3,5,-4,5,-4,1,2,5,-3,5,-3,1,4,5,-2,5,-2,5,-3,1,4, * 5,-4,5,-2,1,3,5,-3,5,-4,1,2,5,2,5,4,5,3,5,3,5,2,5,4, * 5,4,5,3,5,2,5,2,1,-4,1,-3,5,3,1,-2,1,-4,5,4,1,-3,1,-2, * 1,-2,5,4,1,-3,1,-3,5,2,1,-4,1,-4,5,3,1,-2,1,-2,1,-4,5,3, * 1,-3,1,-2,5,4,1,-4,1,-3,5,2/ DATA (((ICO12(I,J,K),K=1,6),J=1,23),I=3,3)/ * 1,2,1,-3,1,-4,1,-2,1,3,1,-4, * 1,-2,1,-3,1,4,1,4,1,2,1,3,1,4,1,-2,1,-3,1,-4,1,2,1,-3, * 1,-4,1,-2,1,3,1,3,1,4,1,2,1,3,1,-4,1,-2,1,-3,1,4,1,-2, * 1,-3,1,-4,1,2,5,2,5,4,5,3,5,2,5,-4,5,-3,5,-2,5,4,5,-3, * 5,-2,5,-4,5,3,5,3,5,2,5,4,5,3,5,-2,5,-4,5,-3,5,2,5,-4, * 5,-3,5,-2,5,4,5,4,5,3,5,2,5,4,5,-3,5,-2,5,-4,5,3,5,-2, * 5,-4,5,-3,5,2/ DATA (((ICO12(I,J,K),K=1,6),J=1,23),I=4,4)/ * 1,2,5,-3,5,-4,5,-2,1,3,5,-4,5,-2,5,-3,1,4, * 1,4,1,2,1,3,1,4,5,-2,5,-3,5,-4,1,2,5,-3,5,-4,5,-2,1,3, * 1,3,1,4,1,2,1,3,5,-4,5,-2,5,-3,1,4,5,-2,5,-3,5,-4,1,2, * 1,2,1,4,1,3,1,2,5,-4,5,-3,5,-2,1,4,5,-3,5,-2,5,-4,1,3, * 1,3,1,2,1,4,1,3,5,-2,5,-4,5,-3,1,2,5,-4,5,-3,5,-2,1,4, * 1,4,1,3,1,2,1,4,5,-3,5,-2,5,-4,1,3,5,-2,5,-4,5,-3,1,2/ DATA (((ICO12(I,J,K),K=1,6),J=1,23),I=5,5)/ * 1,4,1,2,1,3,1,3,1,4,1,2,1,2,1,4,1,3,1,3,1,2,1,4, * 1,4,1,3,1,2,1,2,1,-3,1,-4,1,4,1,-2,1,-3,1,3,1,-4,1,-2, * 1,2,1,-4,1,-3,1,3,1,-2,1,-4,1,4,1,-3,1,-2,1,-2,1,3,1,-4, * 1,-4,1,2,1,-3,1,-3,1,4,1,-2,1,-2,1,4,1,-3,1,-3,1,2,1,-4, * 1,-4,1,3,1,-2,1,-2,1,-3,1,4,1,-4,1,-2,1,3,1,-3,1,-4,1,2, * 1,-2,1,-4,1,3,1,-3,1,-2,1,4,1,-4,1,-3,1,2/ DATA (((ICO12(I,J,K),K=1,6),J=1,23),I=6,6)/ * 1,2,1,-3,1,-4, * 1,-2,1,3,1,-4,1,-2,1,-3,1,4,1,4,1,2,1,3,1,4,1,-2,1,-3, * 1,-4,1,2,1,-3,1,-4,1,-2,1,3,1,3,1,4,1,2,1,3,1,-4,1,-2, * 1,-3,1,4,1,-2,1,-3,1,-4,1,2,1,2,1,4,5,3,1,2,1,-4,5,-3, * 1,-2,1,4,5,-3,1,-2,1,-4,5,3,1,3,1,2,5,4,1,3,1,-2,5,-4, * 1,-3,1,2,5,-4,1,-3,1,-2,5,4,1,4,1,3,5,2,1,4,1,-3,5,-2, * 1,-4,1,3,5,-2,1,-4,1,-3,5,2/ DATA (((ICO12(I,J,K),K=1,6),J=1,23),I=7,7)/ * 1,2,6,-3,6,-4,6,-2,1,3,6,-4, * 6,-2,6,-3,1,4,1,4,1,2,1,3,1,4,6,-2,6,-3,6,-4,1,2,6,-3, * 6,-4,6,-2,1,3,1,3,1,4,1,2,1,3,6,-4,6,-2,6,-3,1,4,6,-2, * 6,-3,6,-4,1,2,1,2,1,4,1,3,1,2,6,-4,6,-3,6,-2,1,4,6,-3, * 6,-2,6,-4,1,3,1,3,1,2,1,4,1,3,6,-2,6,-4,6,-3,1,2,6,-4, * 6,-3,6,-2,1,4,1,4,1,3,1,2,1,4,6,-3,6,-2,6,-4,1,3,6,-2, * 6,-4,6,-3,1,2/ DATA (((ICO12(I,J,K),K=1,6),J=1,23),I=8,8)/ * 1,2,6,-3,6,-4,6,-2,1,3,6,-4,6,-2,6,-3,1,4, * 1,4,1,2,1,3,1,4,6,-2,6,-3,6,-4,1,2,6,-3,6,-4,6,-2,1,3, * 1,3,1,4,1,2,1,3,6,-4,6,-2,6,-3,1,4,6,-2,6,-3,6,-4,1,2, * 1,2,1,4,5,3,1,2,6,-4,7,-3,7,-2,1,4,6,-3,6,-2,7,-4,1,3, * 1,3,1,2,5,4,1,3,6,-2,7,-4,7,-3,1,2,6,-4,6,-3,7,-2,1,4, * 1,4,1,3,5,2,1,4,6,-3,7,-2,7,-4,1,3,6,-2,6,-4,7,-3,1,2/ DATA (((ICO12(I,J,K),K=1,6),J=1,23),I=9,9)/ * 1,4,1,2,1,3,1,3,1,4,1,2,1,2,1,4,1,3,1,3,1,2,1,4, * 1,4,1,3,1,2,1,2,1,-3,1,-4,1,4,1,-2,1,-3,1,3,1,-4,1,-2, * 1,2,1,-4,1,-3,1,3,1,-2,1,-4,1,4,1,-3,1,-2,1,-2,1,3,1,-4, * 1,-4,1,2,1,-3,1,-3,1,4,1,-2,1,-2,1,4,1,-3,1,-3,1,2,1,-4, * 1,-4,1,3,1,-2,1,-2,1,-3,1,4,1,-4,1,-2,1,3,1,-3,1,-4,1,2, * 1,-2,1,-4,1,3,1,-3,1,-2,1,4,1,-4,1,-3,1,2/ DATA (((ICO12(I,J,K),K=1,6),J=1,23),I=10,10)/ * 5,2,5,-3,1,-4, * 1,-2,5,3,5,-4,5,-2,1,-3,5,4,1,4,1,2,1,3,5,4,5,-2,1,-3, * 1,-4,5,2,5,-3,5,-4,1,-2,5,3,1,3,1,4,1,2,5,3,5,-4,1,-2, * 1,-3,5,4,5,-2,5,-3,1,-4,5,2,6,2,6,4,6,3,7,2,6,-4,7,-3, * 7,-2,7,4,6,-3,6,-2,7,-4,7,3,6,3,6,2,6,4,7,3,6,-2,7,-4, * 7,-3,7,2,6,-4,6,-3,7,-2,7,4,6,4,6,3,6,2,7,4,6,-3,7,-2, * 7,-4,7,3,6,-2,6,-4,7,-3,7,2/ END