C----------------------------------------------------------------------- C Space group lattice and operator interpretation C----------------------------------------------------------------------- SUBROUTINE SGLATC (K,L,D,LCENT,NCENT,LAUENO,NAXIS,LPT,IER,I209,ID) DIMENSION D(3,3),L(4,4) JUNK = LCENT JUNK = LPT C----------------------------------------------------------------------- C Now let us determine the Laue group and unique axis if monoclinic C----------------------------------------------------------------------- IF ( K-3 ) 100,180,190 100 CONTINUE C----------------------------------------------------------------------- C Only 2 fields were read C----------------------------------------------------------------------- IF ( L(1,2) .EQ. 17 ) GO TO 120 IF ( L(1,2) .EQ. 14 ) GO TO 130 IF ( L(1,2) .EQ. 15 ) GO TO 140 IF ( L(1,2) .EQ. 12 ) GO TO 170 C----------------------------------------------------------------------- C 2/m, b-axis unique C----------------------------------------------------------------------- IM = 2 GO TO 350 110 CONTINUE C----------------------------------------------------------------------- C We have something like P 6n 1 * C----------------------------------------------------------------------- IF (L(1,4) .NE. 12) GO TO 460 120 CONTINUE C----------------------------------------------------------------------- C 6/m C----------------------------------------------------------------------- LAUENO = 11 GO TO 620 130 CONTINUE C----------------------------------------------------------------------- C 3bar C----------------------------------------------------------------------- LAUENO = 8 GO TO 620 140 CONTINUE C----------------------------------------------------------------------- C 4/m C----------------------------------------------------------------------- LAUENO = 4 C----------------------------------------------------------------------- C Is it I-centered or F-centered? C----------------------------------------------------------------------- IF (LCENT .GE. 5) GO TO 150 C----------------------------------------------------------------------- C Is it C-centered? C----------------------------------------------------------------------- IF (LCENT .EQ. 4) GO TO 160 C----------------------------------------------------------------------- C No. Is there an n-glide normal to c? C----------------------------------------------------------------------- IF (L(3,2) .EQ. 10) GO TO 520 IF (L(4,2) .EQ. 10) D(2,3) = 0.5 C----------------------------------------------------------------------- C No. OK, let's get on with this. C----------------------------------------------------------------------- GO TO 620 150 CONTINUE C----------------------------------------------------------------------- C Is there either an a-glide or a d-glide normal to c? C----------------------------------------------------------------------- IF (L(4,2) .NE. 4 .AND. L(4,2) .NE. 11) GO TO 530 C----------------------------------------------------------------------- C Yes. C----------------------------------------------------------------------- D(1,3) = 0.75 IF (LCENT .EQ. 5) D(2,3) = 0.25 GO TO 620 160 CONTINUE C----------------------------------------------------------------------- C C-centered 4/m tetragonal C If there is no a-glide normal to c we are through C----------------------------------------------------------------------- IF (L(3,2) .NE. 4 .AND. L(4,2) .NE. 4) GO TO 620 D(1,3) = 0.25 D(2,3) = 0.25 IF (L(4,2) .EQ. 4) D(2,3) = 0.75 GO TO 620 170 CONTINUE C----------------------------------------------------------------------- C 1bar C----------------------------------------------------------------------- LAUENO = 1 GO TO 620 180 CONTINUE C----------------------------------------------------------------------- C 3 fields were read. Must be m3 cubic. (R3R has been taken care of) C----------------------------------------------------------------------- IF (L(1,3) .NE. 14) IER = 20 IF (IER .GT. 0) GO TO 630 LAUENO = 13 C----------------------------------------------------------------------- C Set the b-axis translation flag if a 21 along a C----------------------------------------------------------------------- IF (L(2,2) .EQ. 12) D(2,1) = 0.5 C----------------------------------------------------------------------- C Set the c-axis translation flag if an a-glide normal to c C----------------------------------------------------------------------- IF (L(1,2) .EQ. 3 .OR. L(1,2) .EQ. 4) D(3,3) = 0.5 GO TO 610 C----------------------------------------------------------------------- C Four fields were read C----------------------------------------------------------------------- 190 IF (L(1,3) .EQ. 14) GO TO 390 C----------------------------------------------------------------------- C It is not cubic C----------------------------------------------------------------------- IF (L(1,2) .EQ. 17) GO TO 450 C----------------------------------------------------------------------- C It is not hexagonal C----------------------------------------------------------------------- IF (L(1,2) .EQ. 14) GO TO 470 C----------------------------------------------------------------------- C It is not trigonal C----------------------------------------------------------------------- IF (L(1,2) .EQ. 15) GO TO 480 C----------------------------------------------------------------------- C It is not tetragonal C----------------------------------------------------------------------- IF (L(1,2) .EQ. 12) GO TO 340 IF (L(1,3) .EQ. 12) GO TO 360 C----------------------------------------------------------------------- C It may be orthorhombic C----------------------------------------------------------------------- 200 CONTINUE C----------------------------------------------------------------------- C It is orthorhombic C----------------------------------------------------------------------- LAUENO = 3 C----------------------------------------------------------------------- C Set up counts of the various types of mirrors. C----------------------------------------------------------------------- IM = 0 IR = 0 IA = 0 IB = 0 IC = 0 ID = 0 I21 = 0 C----------------------------------------------------------------------- C Do we have a 2-axis along a C----------------------------------------------------------------------- IF (L(1,2) .NE. 13) GO TO 210 C----------------------------------------------------------------------- C Yes, is it a 21? C----------------------------------------------------------------------- IF (L(2,2) .NE. 12) GO TO 220 D(1,2) = 0.5 D(1,3) = 0.5 I21 = 4 GO TO 220 210 CONTINUE IR = 1 IF (L(1,2) .EQ. 9) IM = 4 IF (L(1,2) .EQ. 3) IB = 1 IF (L(1,2) .EQ. 2) IC = 1 IF (L(1,2) .EQ. 11) ID = 1 IF (L(1,3) .EQ. 4 .OR. L(1,3) .EQ. 10) D(1,1) = 0.5 IF (L(1,4) .EQ. 4 .OR. L(1,4) .EQ. 10) D(1,1) = D(1,1) + 0.5 220 CONTINUE C----------------------------------------------------------------------- C Do we have a 2-axis along b C----------------------------------------------------------------------- IF (L(1,3) .NE. 13) GO TO 230 C----------------------------------------------------------------------- C Yes, is it a 21? C----------------------------------------------------------------------- IF (L(2,3) .NE. 12) GO TO 240 D(2,1) = 0.5 D(2,3) = 0.5 I21 = I21 + 2 GO TO 240 230 CONTINUE IR = IR + 1 IF (L(1,3) .EQ. 9) IM = IM + 2 IF (L(1,3) .EQ. 4) IA = 1 IF (L(1,3) .EQ. 2) IC = IC + 1 IF (L(1,3) .EQ. 11) ID = ID + 1 IF (L(1,2) .EQ. 3 .OR. L(1,2) .EQ. 10) D(2,2) = 0.5 IF (L(1,4) .EQ. 3 .OR. L(1,4) .EQ. 10) D(2,2) = D(2,2) + 0.5 240 CONTINUE C----------------------------------------------------------------------- C Do we have a 2-axis along c C----------------------------------------------------------------------- IF (L(1,4) .NE. 13) GO TO 250 C----------------------------------------------------------------------- C Yes, is it a 21? C----------------------------------------------------------------------- IF (L(2,4) .NE. 12) GO TO 260 D(3,1) = 0.5 D(3,2) = 0.5 I21 = I21 + 1 GO TO 260 250 CONTINUE IR = IR + 1 IF (L(1,4) .EQ. 9) IM = IM + 1 IF (L(1,4) .EQ. 4) IA = IA + 1 IF (L(1,4) .EQ. 3) IB = IB + 1 IF (L(1,4) .EQ. 11) ID = ID + 1 IF (L(1,2) .EQ. 2 .OR. L(1,2) .EQ. 10) D(3,3) = 0.5 IF (L(1,3) .EQ. 2 .OR. L(1,3) .EQ. 10) D(3,3) = D(3,3) + 0.5 260 CONTINUE C----------------------------------------------------------------------- C If there are 3 mirrors check for centering, Which may alter the C origin location C----------------------------------------------------------------------- IF (IR .EQ. 3) GO TO 300 C----------------------------------------------------------------------- C Less than 3 mirrors. Set up the 2-axes locations C----------------------------------------------------------------------- IF (I21 .EQ. 4 .OR. I21 .EQ. 5 .OR. I21 .EQ. 7) D(1,2) = 0.0 IF (I21 .EQ. 6 .OR. I21 .EQ. 7) D(1,3) = 0.0 IF (I21 .EQ. 3) D(2,1) = 0.0 IF (I21 .EQ. 2 .OR. I21 .EQ. 6 .OR. I21 .EQ. 7) D(2,3) = 0.0 IF (I21 .EQ. 1 .OR. I21 .EQ. 3 .OR. I21 .EQ. 7) D(3,1) = 0.0 IF (I21 .EQ. 5) D(3,2) = 0.0 IF (IM .LE. 0) GO TO 620 IF (IM .EQ. 1 .AND. (I21 .EQ. 4 .OR. I21 .EQ. 2)) GO TO 270 IF (IM .EQ. 2 .AND. (I21 .EQ. 4 .OR. I21 .EQ. 1)) GO TO 280 IF (IM .EQ. 4 .AND. (I21 .EQ. 2 .OR. I21 .EQ. 1)) GO TO 290 GO TO 620 270 CONTINUE IF (D(3,3) .EQ. 0.0) GO TO 620 D(3,3) = 0.0 D(3,2) = D(3,2) + 0.5 GO TO 620 280 CONTINUE IF (D(2,2) .EQ. 0.0) GO TO 620 D(2,2) = 0.0 D(2,1) = D(2,1) + 0.5 GO TO 620 290 CONTINUE IF (D(1,1) .EQ. 0.0) GO TO 620 D(1,1) = 0.0 D(1,3) = D(1,3) + 0.5 GO TO 620 300 CONTINUE C----------------------------------------------------------------------- C 3 mirrors present. Is the lattice centered? C----------------------------------------------------------------------- IF (LCENT .EQ. 1) GO TO 620 C----------------------------------------------------------------------- C Yes. Is it A-centered? C----------------------------------------------------------------------- IF (LCENT .EQ. 2) GO TO 310 C----------------------------------------------------------------------- C No. Is it B-centered? C----------------------------------------------------------------------- IF (LCENT .EQ. 3) GO TO 320 C----------------------------------------------------------------------- C No. Is it C-centered? C----------------------------------------------------------------------- IF (LCENT .EQ. 4) GO TO 330 C----------------------------------------------------------------------- C No. Is it I-centered? C----------------------------------------------------------------------- IF (LCENT .NE. 5) GO TO 620 C----------------------------------------------------------------------- C Yes. If only 1 glide plane, shift the mirrors by I C----------------------------------------------------------------------- IF (IA + IB + IC .NE. 1) GO TO 620 D(1,1) = D(1,1) + 0.5 D(2,2) = D(2,2) + 0.5 D(3,3) = D(3,3) + 0.5 GO TO 620 310 CONTINUE C----------------------------------------------------------------------- C An A-centered lattice. C If only one b or c glide present relocate the mirrors by A C----------------------------------------------------------------------- IF (IB + IC .NE. 1) GO TO 620 IF (IA .EQ. 2) GO TO 620 D(2,2) = D(2,2) + 0.5 D(3,3) = D(3,3) + 0.5 GO TO 620 320 CONTINUE C----------------------------------------------------------------------- C A B-centered lattice C----------------------------------------------------------------------- IF (IA + IC .NE. 1) GO TO 620 IF (IB .EQ. 2) GO TO 620 D(1,1) = D(1,1) + 0.5 D(3,3) = D(3,3) + 0.5 GO TO 620 330 CONTINUE C----------------------------------------------------------------------- C A C-centered lattice C----------------------------------------------------------------------- IF (IA + IB .NE. 1) GO TO 620 IF (IC .EQ. 2) GO TO 620 D(1,1) = D(1,1) + 0.5 D(2,2) = D(2,2) + 0.5 GO TO 620 340 IF (L(1,3) .EQ. 12) GO TO 370 C----------------------------------------------------------------------- C It is not c-axis unique monoclinic C----------------------------------------------------------------------- IF (L(1,4) .NE. 12) GO TO 200 IM = 3 350 CONTINUE C----------------------------------------------------------------------- C It is b-axis unique monoclinic. (full symbol used) C----------------------------------------------------------------------- LAUENO = 2 NAXIS = 2 IA = 4 IC = 2 NA = 1 NB = 2 NC = 3 GO TO 380 360 IF (L(1,4) .NE. 12) GO TO 200 C----------------------------------------------------------------------- C It is a-axis unique monoclinic C----------------------------------------------------------------------- LAUENO = 2 NAXIS = 1 IA = 3 IC = 2 NA = 2 NB = 1 NC = 3 IM = 2 GO TO 380 370 IF (L(1,4) .EQ. 12) GO TO 170 C----------------------------------------------------------------------- C It is c-axis unique monoclinic C----------------------------------------------------------------------- LAUENO = 2 NAXIS = 3 IA = 4 IC = 3 NA = 1 NB = 3 NC = 2 IM = 4 380 CONTINUE IF (L(2,IM) .EQ. 12) D(NB,NAXIS) = 0.5 IF (L(3,IM) .EQ. IA .OR. L(3,IM) .EQ. 10) D(NA,NAXIS) = 0.5 IF (L(3,IM) .EQ. IC .OR. L(3,IM) .EQ. 10) D(NC,NAXIS) = 0.5 IF (L(4,IM) .EQ. IA .OR. L(4,IM) .EQ. 10) D(NA,NAXIS) = 0.5 IF (L(4,IM) .EQ. IC .OR. L(4,IM) .EQ. 10) D(NC,NAXIS) = 0.5 GO TO 620 390 CONTINUE C----------------------------------------------------------------------- C It is m3m cubic C----------------------------------------------------------------------- LAUENO = 14 C----------------------------------------------------------------------- C Set the c-axis translation flag if an a-glide normal to c C----------------------------------------------------------------------- IF (L(1,2) .EQ. 3 .OR. L(1,2) .EQ. 4) D(3,3) = 0.5 C----------------------------------------------------------------------- C Is a 4n-axis specified C----------------------------------------------------------------------- IF (L(1,2) .NE. 15) GO TO 610 C----------------------------------------------------------------------- C Yes. Is it 4bar? C----------------------------------------------------------------------- IF (L(2,2) .EQ. 3) GO TO 400 C----------------------------------------------------------------------- C No. Is it a 4? C----------------------------------------------------------------------- IF (L(2,2) .LT. 12) GO TO 610 IF (L(2,2) .GT. 14) GO TO 610 C----------------------------------------------------------------------- C No. Is it a 41? C----------------------------------------------------------------------- IF (L(2,2) .EQ. 12) GO TO 410 C----------------------------------------------------------------------- C No. Is it a 42? C----------------------------------------------------------------------- IF (L(2,2) .EQ. 13) GO TO 420 C----------------------------------------------------------------------- C No. It must be a 43 (P 43 3 2) C----------------------------------------------------------------------- IF (LCENT .EQ. 6) GO TO 430 D(1,3) = 0.75 D(2,3) = 0.25 GO TO 610 400 CONTINUE C----------------------------------------------------------------------- C 4b. Is it 4b 3 m C----------------------------------------------------------------------- IF (L(1,4) .EQ. 9) GO TO 610 C----------------------------------------------------------------------- C No. Is it 4b 3 d? C----------------------------------------------------------------------- IF (L(1,4) .EQ. 11) GO TO 440 C----------------------------------------------------------------------- C No. C----------------------------------------------------------------------- D(1,3) = 0.5 D(2,3) = 0.5 D(3,3) = 0.5 GO TO 610 410 CONTINUE C----------------------------------------------------------------------- C 41-axis. Is it F 41 3 2? C----------------------------------------------------------------------- IF (LCENT .EQ. 6) GO TO 430 C----------------------------------------------------------------------- C No. It is either P 41 3 2 or I 41 3 2 C----------------------------------------------------------------------- D(1,3) = 0.25 D(2,3) = -0.25 GO TO 610 420 CONTINUE C----------------------------------------------------------------------- C P 42 3 2 C----------------------------------------------------------------------- D(1,3) = 0.5 D(2,3) = 0.5 GO TO 610 430 CONTINUE C----------------------------------------------------------------------- C F 41 3 2 C----------------------------------------------------------------------- D(1,3) = 0.25 D(2,3) = 0.25 GO TO 610 440 CONTINUE C----------------------------------------------------------------------- C I 4b 3 d we hope C----------------------------------------------------------------------- IF (LCENT .NE. 5) IER = 21 IF (IER .GT. 0) GO TO 630 D(1,3) = 0.75 D(2,3) = 0.25 D(3,3) = 0.75 GO TO 610 450 CONTINUE IF (L(1,3) .EQ. 12) GO TO 110 460 CONTINUE C----------------------------------------------------------------------- C It is hexagonal 6/mmm C----------------------------------------------------------------------- LAUENO = 12 GO TO 620 470 CONTINUE C----------------------------------------------------------------------- C It is trigonal p3** C----------------------------------------------------------------------- IF (L(1,3) .EQ. 12) GO TO 600 IF (L(1,4) .NE. 12) GO TO 460 C----------------------------------------------------------------------- C It is trigonal 3m1 C----------------------------------------------------------------------- LAUENO = 9 GO TO 620 480 CONTINUE C----------------------------------------------------------------------- C It is tetragonal 4/mmm C----------------------------------------------------------------------- LAUENO = 5 C----------------------------------------------------------------------- C If there is an n-glide normal to c put any mirror normal to a at 1/4 C----------------------------------------------------------------------- IF (L(3,2) .EQ. 10 .OR. L(4,2) .EQ. 10) D(1,1) = 0.5 C----------------------------------------------------------------------- C If there is an a-glide normal to c, put any mirror normal to (110) C at 1/4 C----------------------------------------------------------------------- IF (L(3,2) .EQ. 4 .OR. L(4,2) .EQ. 4) D(2,2) = 0.25 C----------------------------------------------------------------------- C If there is a 21 along b, move it and place it at x=1/4 C----------------------------------------------------------------------- IF (L(1,3) .EQ. 13 .AND. L(2,3) .EQ. 12) D(1,2) = 0.5 C----------------------------------------------------------------------- C If there is a 21 along (110), move it and place it at x=1/4 C If there is either a b- or n-glide normal to the a-axis C shift the mirror by 1/4 along the a-axis C----------------------------------------------------------------------- IF (L(1,3) .EQ. 3 .OR. L(1,3) .EQ. 10) D(1,1) = D(1,1) + 0.5 C----------------------------------------------------------------------- C If there is either a b- or n-glide normal to (110) C shift the mirror by 1/4 along the a-axis C----------------------------------------------------------------------- IF (L(1,4) .EQ. 3 .OR. L(1,4) .EQ. 10) D(2,2) = D(2,2) + 0.25 C----------------------------------------------------------------------- C Set the z location for 2-axes along (110) C----------------------------------------------------------------------- IF (L(2,2) .GT. 11 .AND. L(2,2) .LT. 15 .AND. L(2,3) .NE. 12) $ D(3,1) = -(L(2,2) - 11)/4.0 C----------------------------------------------------------------------- C Set the z-translation for 21-axes along (110) C----------------------------------------------------------------------- IF (L(1,4) .EQ. 13 .AND. L(2,4) .NE. 12) GO TO 490 IF (L(2,2) .GT. 11 .AND. L(2,2) .LT. 15) $ D(3,1) = (L(2,2) - 11)/4.0 490 CONTINUE C----------------------------------------------------------------------- C Set the z-translation for 21-axes along b C----------------------------------------------------------------------- IF (L(1,3) .EQ. 13 .AND. L(2,3) .NE. 12) GO TO 500 IF (L(2,2) .GT. 11 .AND. L(2,2) .LT. 15) $ D(3,2) = (L(2,2) - 11)/4.0 500 CONTINUE C----------------------------------------------------------------------- C Place the d in F 4* d * at y=7/8 C----------------------------------------------------------------------- IF (L(1,3) + L(3,2) .EQ. 11 .AND. LCENT .EQ. 6) D(2,1) = 0.75 C----------------------------------------------------------------------- C Set position of m in F 4** * * at x=1/8 if there is a c along (110) C----------------------------------------------------------------------- IF (L(1,4) .EQ. 2 .AND. LCENT .EQ. 6) D(1,1) = 0.5 C----------------------------------------------------------------------- C Is this a 4bar? C----------------------------------------------------------------------- IF (L(2,2) .EQ. 3) GO TO 560 C----------------------------------------------------------------------- C Is the lattice primitive? C----------------------------------------------------------------------- IF (LCENT .GT. 1) GO TO 530 C----------------------------------------------------------------------- C Yes. Do we have a n-glide normal to c? C----------------------------------------------------------------------- IF (L(3,2) .EQ. 10 .OR. L(4,2) .EQ. 10) GO TO 520 C----------------------------------------------------------------------- C No. Do we have a 21 along b? C----------------------------------------------------------------------- IF (L(1,3) .EQ. 13 .AND. L(2,3) .EQ. 12) GO TO 510 C----------------------------------------------------------------------- C No. Do we have a n-glide normal to a? C----------------------------------------------------------------------- IF (L(1,3) .NE. 10) GO TO 620 IF (L(2,2) .LE. 0) GO TO 620 IF (L(2,2) .GT. 15) GO TO 620 510 CONTINUE D(1,3) = 0.5 D(2,3) = 0.5 GO TO 620 520 CONTINUE C----------------------------------------------------------------------- C P 4n/n * * C----------------------------------------------------------------------- D(1,3) = 0.5 GO TO 620 530 CONTINUE C----------------------------------------------------------------------- C Is the lattice I or F-centered? C----------------------------------------------------------------------- IF (LCENT .LT. 5) GO TO 550 C----------------------------------------------------------------------- C Yes. If there is a c along (110) place the d at y=1/4 C----------------------------------------------------------------------- IF (L(1,4) .EQ. 2) D(2,1) = D(2,1) + 0.5 C----------------------------------------------------------------------- C Is this I 41/a * * or F 41/d * * ? C----------------------------------------------------------------------- IF (L(4,2) .NE. 4 .AND. L(4,2) .NE. 11) GO TO 540 C----------------------------------------------------------------------- C Yes. C----------------------------------------------------------------------- D(1,3) = 0.25 IF (LCENT .EQ. 5) D(2,3) = 0.75 GO TO 620 540 CONTINUE C----------------------------------------------------------------------- C Is there a 41 present? C----------------------------------------------------------------------- IF (L(2,2) .NE. 12) GO TO 620 C----------------------------------------------------------------------- C Yes. If F-centered go to 580 C----------------------------------------------------------------------- IF (LCENT .EQ. 6) GO TO 580 D(2,3) = 0.5 C----------------------------------------------------------------------- C Set the b-axis translation flags for I 41 2 2 C----------------------------------------------------------------------- GO TO 570 550 CONTINUE C----------------------------------------------------------------------- C Is the lattice C-centered? C----------------------------------------------------------------------- IF (LCENT .NE. 4) IER = 23 IF (IER .GT. 0) GO TO 630 C----------------------------------------------------------------------- C C-centered. An a normal to c C----------------------------------------------------------------------- IF (L(3,2) .EQ. 4 .OR. L(4,2) .EQ. 4) GO TO 590 IF (D(1,1) .EQ. 0.0) D(1,1) = 2.0*D(2,2) C----------------------------------------------------------------------- C Is there a 21 on the diagonal? C----------------------------------------------------------------------- IF (L(1,4) .EQ. 13 .AND. L(2,4) .EQ. 12) GO TO 520 IF (L(2,2) .LE. 0) GO TO 620 C----------------------------------------------------------------------- C Is there a n-glide normal to (110)? C----------------------------------------------------------------------- IF (L(1,4) .NE. 10) GO TO 620 IF (L(2,2) .GT. 15) GO TO 620 D(1,1) = D(1,1) - 2.0*D(2,2) GO TO 520 560 CONTINUE C----------------------------------------------------------------------- C Account for translations due to diagonal symmetry operation C If F 4b d 2 we want the 2 at z=1/8 C----------------------------------------------------------------------- IF (L(1,3) .EQ. 11 .AND. LCENT .EQ. 6) D(3,1) = 0.25 C----------------------------------------------------------------------- C If * 4b * 21 we want the mirror at x=1/4 C----------------------------------------------------------------------- IF (L(1,4) .EQ. 13 .AND. L(2,4) .EQ. 12) D(1,1) = 0.5 C----------------------------------------------------------------------- C If there is a c- or a n-glide along (110) set the 2-axis at z=1/4 C----------------------------------------------------------------------- IF (L(1,4) .EQ. 2 .OR. L(1,4) .EQ. 10) D(3,2) = 0.5 C----------------------------------------------------------------------- C If there is a b- or a n-glide along (110) set the 2 at x=1/4 C----------------------------------------------------------------------- IF (L(1,4) .EQ. 3 .OR. L(1,4) .EQ. 10) D(1,2) = 0.5 IF (L(1,4) .NE. 11) GO TO 620 570 CONTINUE IF (LCENT .EQ. 5) D(1,2) = 0.5 D(3,2) = 0.75 GO TO 620 580 CONTINUE C----------------------------------------------------------------------- C F 41 * * C----------------------------------------------------------------------- D(1,3) = 0.25 D(2,3) = 0.75 GO TO 620 590 CONTINUE C----------------------------------------------------------------------- C C 4*/a * * C----------------------------------------------------------------------- D(1,3) = 0.25 D(2,3) = 0.25 IF (L(1,4) .EQ. 3 .OR. L(1,4) .EQ. 10) D(1,1) = 0.5 GO TO 620 600 CONTINUE C----------------------------------------------------------------------- C It is trigonal 31* C----------------------------------------------------------------------- IF (L(1,4) .EQ. 12) GO TO 130 C----------------------------------------------------------------------- C It is trigonal 31m C----------------------------------------------------------------------- LAUENO = 10 GO TO 620 610 CONTINUE I209 = 1 620 CONTINUE RETURN 630 CONTINUE IF (IER .EQ. 0) IER = 5 RETURN END