C calculate vectors to all lattice points up to a certain order
C (in real space for now) and compare with spacings of alternative
C cells to get relation.
C
40 	REAL A(3),GAM(3),B(3,3)
	INTEGER M(3)
	character*11 cstring

C. ybc 010115 prim cell:
c	data A /252.93, 209.08, 253.59/
c	data GAM /90.00, 103.49,  90.00/

C. rbc 0905-c4:
c	DATA A /195.438,195.438,73.998/
c	DATA GAM /90.0,90.0,90.0/

C. rbc-31:
c	DATA A /275.444, 275.444, 147.504/
c	DATA GAM /90.00,90.0,90.000/
	
C	DATA A /141.,141.,142./
C	DATA GAM /90.,90.,90./

C bfr primitive-
	DATA A /123.0, 123.3, 123.3/
	DATA GAM /109.1, 109.9, 109.2/

	 WRITE(6,"(6F10.4)") (A(I),I=1,3),(GAM(I),I=1,3)
60 	PI=4*ATAN(1.0)
	WRITE(6,*) "pi=",PI
	
	DO 70 I=1,3
70	GAM(I)=GAM(I)*PI/180
	 WRITE(6,"(6F10.4)") (A(I),I=1,3),(GAM(I),I=1,3)

82 	WRITE(6,*) "what spacing are you looking for?"
	READ(5,*)TARG
110 	B(1,1)=A(1)
120 	B(1,2)=0.
130 	B(1,3)=0.
140 	B(2,1)=A(2)*COS(GAM(3))
150 	B(2,2)=A(2)*SIN(GAM(3))
160 	B(2,3)=0.
170 	B(3,1)=A(3)*COS(GAM(2))
180 	B(3,2)=A(3)*(COS(GAM(1))-COS(GAM(2))*COS(GAM(3)))/SIN(GAM(3))
190 	B(3,3)=SQRT (A(3)**2-(B(3,1)**2+B(3,2)**2))
200 	WRITE (6,*)
	DO 205 I=1,3
205	WRITE(6,"(3F12.4)")(B(I,J),J=1,3)
C300 	CONTINUE

	occ=1.0
	bfact=20.0
	
310 	DO 430 I=1,7
	M(1)=I-4 
320 	do 430 J=1,7
	M(2)=J-4
330 	do 430 K=1, 7
	M(3)=K-4
C
C
	do 400 II=1,3
	 A(II)=0
370 	DO 400 JJ=1,3
400 	A(II)=A(II)+M(JJ)*B(JJ,II)

	D=0
	do 405 II=1,3
405	D=D+A(II)**2
	D=SQRT(D)
406 	IF (ABS(D-TARG).gt.5) GOTO 410
	write(6,409)(M(II),II=1,3),(A(II),II=1,3),D
409	FORMAT (3I4,4F10.1)

410	ires=100*I+10*J+K
c	write(6,*)i,j,k,ires
430	continue
c	write (6,431) "ATOM  ",ires,"  CA  ALA A", ires,(A(ii),ii=1,3),occ,bfact

c     . 
431     format (A6,I5,A11,i4,'    ',3f8.3,2f6.2)
cATOM   3103  O1D HEM A   2      15.332  -8.749  60.863  1.00 20.00360 	DO 400 II=1,3

500 	END