Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite-1.5/data/XRAY/spacegroups.dat @ 15:ac342506cd4e draft
CADDSuite version 1.5
| author | Marcel Schumann <schumann.marcel@gmail.com> |
|---|---|
| date | Tue, 24 Jul 2012 11:08:49 -0400 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.5/data/XRAY/spacegroups.dat Tue Jul 24 11:08:49 2012 -0400 @@ -0,0 +1,4926 @@ +P 1 1 +(X,Y,Z) + +P 1- 2 +(X,Y,Z) +(-X,-Y,-Z) + +P -1 2 +(X,Y,Z) +(-X,-Y,-Z) + +P 2 2 +(X,Y,Z) +(-X,Y,-Z) + +P 1 21 1 2 +(X,Y,Z) +(-X,Y+1/2,-Z) + +P 21 2 +(X,Y,Z) +(-X,Y+1/2,-Z) + +C 1 2 1 4 +(X,Y,Z) +(-X,Y,-Z) +(1/2+X,1/2+Y,Z) +(1/2-X,1/2+Y,-Z) + +C 2 4 +(X,Y,Z) +(-X,Y,-Z) +(1/2+X,1/2+Y,Z) +(1/2-X,1/2+Y,-Z) + +P M 2 +(X,Y,Z) +(X,-Y,Z) + +P C 2 +(X,Y,Z) +(X,-Y,1/2+Z) + +C M 4 +(X,Y,Z) +(X,-Y,Z) +(1/2+X,1/2+Y,Z) +(1/2+X,1/2-Y,Z) + +C C 4 +(X,Y,Z) +(X,-Y,1/2+Z) +(1/2+X,1/2+Y,Z) +(1/2+X,1/2-Y,1/2+Z) + +P 2/M 4 +(X,Y,Z) +(X,-Y,Z) +(-X,Y,-Z) +(-X,-Y,-Z) + +P 21/M 4 +(X,Y,Z) +(-X,1/2+Y,-Z) +(-X,-Y,-Z) +(X,1/2-Y,Z) + +C 2/M 8 +(X,Y,Z) +(X,-Y,Z) +(-X,Y,-Z) +(-X,-Y,-Z) +(1/2+X,1/2+Y,Z) +(1/2+X,1/2-Y,Z) +(1/2-X,1/2+Y,-Z) +(1/2-X,1/2-Y,-Z) + +P 2/C 4 +(X,Y,Z) +(-X,Y,1/2-Z) +(-X,-Y,-Z) +(X,-Y,1/2+Z) + +P 21/C 4 +(X,Y,Z) +(-X,-Y,-Z) +(-X,1/2+Y,1/2-Z) 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