diff CADDSuite-1.6/data/XRAY/spacegroups.dat @ 10:eda78e0f5df6 draft default tip

Deleted selected files
author marcel
date Sun, 30 Nov 2014 03:46:08 -0500
parents 488032d372e1
children
line wrap: on
line diff
--- a/CADDSuite-1.6/data/XRAY/spacegroups.dat	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,4926 +0,0 @@
-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)
-(X,1/2-Y,1/2+Z)
-
-C 2/C	8
-(X,Y,Z)
-(-X,Y,1/2-Z)
-(-X,-Y,-Z)
-(X,-Y,1/2+Z)
-(1/2+X,1/2+Y,Z)
-(1/2-X,1/2+Y,1/2-Z)
-(1/2-X,1/2-Y,-Z)
-(1/2+X,1/2-Y,1/2+Z)
-
-P 2 2 2	4
-(X,Y,Z)
-(-X,-Y,Z)
-(-X,Y,-Z)
-(X,-Y,-Z)
-
-P 2 2 21	4
-(X,Y,Z)
-(-X,-Y,1/2+Z)
-(-X,Y,1/2-Z)
-(X,-Y,-Z)
-
-P 21 21 2	4
-(X,Y,Z)
-(-X,-Y,Z)
-(1/2-X,1/2+Y,-Z)
-(1/2+X,1/2-Y,-Z)
-
-P 21 21 21	4
-(X,Y,Z)
-(1/2-X,-Y,1/2+Z)
-(-X,1/2+Y,1/2-Z)
-(1/2+X,1/2-Y,-Z)
-
-C 2 2 21	8
-(X,Y,Z)
-(-X,-Y,1/2+Z)
-(-X,Y,1/2-Z)
-(X,-Y,-Z)
-(1/2+X,1/2+Y,Z)
-(1/2-X,1/2-Y,1/2+Z)
-(1/2-X,1/2+Y,1/2-Z)
-(1/2+X,1/2-Y,-Z)
-
-C 2 2 2	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)
-
-F 2 2 2	16
-(X,Y,Z)
-(-X,-Y,Z)
-(-X,Y,-Z)
-(X,-Y,-Z)
-(X,1/2+Y,1/2+Z)
-(-X,1/2-Y,1/2+Z)
-(-X,1/2+Y,1/2-Z)
-(X,1/2-Y,1/2-Z)
-(1/2+X,Y,1/2+Z)
-(1/2-X,-Y,1/2+Z)
-(1/2-X,Y,1/2-Z)
-(1/2+X,-Y,1/2-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)
-
-I 2 2 2	8
-(X,Y,Z)
-(-X,-Y,Z)
-(X,-Y,-Z)
-(-X,Y,-Z)
-(X+1/2,Y+1/2,Z+1/2)
-(-X+1/2,-Y+1/2,Z+1/2)
-(X+1/2,-Y+1/2,-Z+1/2)
-(-X+1/2,Y+1/2,-Z+1/2)
-
-I 21 21 21	8
-(X,Y,Z)
-(1/2-X,-Y,1/2+Z)
-(-X,1/2+Y,1/2-Z)
-(1/2+X,1/2-Y,-Z)
-(1/2+X,1/2+Y,1/2+Z)
-(-X,1/2-Y,Z)
-(1/2-X,Y,-Z)
-(X,-Y,1/2-Z)
-
-P M M 2	4
-(X,Y,Z)
-(-X,-Y,Z)
-(X,-Y,Z)
-(-X,Y,Z)
-
-P M C 21	4
-(X,Y,Z)
-(-X,-Y,1/2+Z)
-(X,-Y,1/2+Z)
-(-X,Y,Z)
-
-P C C 2	4
-(X,Y,Z)
-(-X,-Y,Z)
-(X,-Y,1/2+Z)
-(-X,Y,1/2+Z)
-
-P M A 2	4
-(X,Y,Z)
-(-X,-Y,Z)
-(1/2+X,-Y,Z)
-(1/2-X,Y,Z)
-
-P C A 21	4
-(X,Y,Z)
-(-X,-Y,1/2+Z)
-(1/2+X,-Y,Z)
-(1/2-X,Y,1/2+Z)
-
-P N C 2	4
-(X,Y,Z)
-(-X,-Y,Z)
-(X,1/2-Y,1/2+Z)
-(-X,1/2+Y,1/2+Z)
-
-P M N 21	4
-(X,Y,Z)
-(1/2-X,-Y,1/2+Z)
-(1/2+X,-Y,1/2+Z)
-(-X,Y,Z)
-
-P B A 2	4
-(X,Y,Z)
-(-X,-Y,Z)
-(1/2+X,1/2-Y,Z)
-(1/2-X,1/2+Y,Z)
-
-P N A 21	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 N N 2	4
-(X,Y,Z)
-(-X,-Y,Z)
-(1/2+X,1/2-Y,1/2+Z)
-(1/2-X,1/2+Y,1/2+Z)
-
-C M M 2	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)
-
-C M C 21	8
-(X,Y,Z)
-(-X,-Y,1/2+Z)
-(X,-Y,1/2+Z)
-(-X,Y,Z)
-(1/2+X,1/2+Y,Z)
-(1/2-X,1/2-Y,1/2+Z)
-(1/2+X,1/2-Y,1/2+Z)
-(1/2-X,1/2+Y,Z)
-
-C C C 2	8
-(X,Y,Z)
-(-X,-Y,Z)
-(X,-Y,1/2+Z)
-(-X,Y,1/2+Z)
-(1/2+X,1/2+Y,Z)
-(1/2-X,1/2-Y,Z)
-(1/2+X,1/2-Y,1/2+Z)
-(1/2-X,1/2+Y,1/2+Z)
-
-A M M 2	8
-(X,Y,Z)
-(-X,-Y,Z)
-(X,-Y,Z)
-(-X,Y,Z)
-(X,1/2+Y,1/2+Z)
-(-X,1/2-Y,1/2+Z)
-(X,1/2-Y,1/2+Z)
-(-X,1/2+Y,1/2+Z)
-
-A B M 2	8
-(X,Y,Z)
-(-X,-Y,Z)
-(X,1/2-Y,Z)
-(-X,1/2+Y,Z)
-(X,1/2+Y,1/2+Z)
-(-X,1/2-Y,1/2+Z)
-(X,-Y,1/2+Z)
-(-X,Y,1/2+Z)
-
-A M A 2	8
-(X,Y,Z)
-(-X,-Y,Z)
-(1/2+X,-Y,Z)
-(1/2-X,Y,Z)
-(X,1/2+Y,1/2+Z)
-(-X,1/2-Y,1/2+Z)
-(1/2+X,1/2-Y,1/2+Z)
-(1/2-X,1/2+Y,1/2+Z)
-
-A B A 2	8
-(X,Y,Z)
-(-X,-Y,Z)
-(1/2+X,1/2-Y,Z)
-(1/2-X,1/2+Y,Z)
-(X,1/2+Y,1/2+Z)
-(-X,1/2-Y,1/2+Z)
-(1/2+X,-Y,1/2+Z)
-(1/2-X,Y,1/2+Z)
-
-F M M 2	16
-(X,Y,Z)
-(-X,-Y,Z)
-(X,-Y,Z)
-(-X,Y,Z)
-(X,1/2+Y,1/2+Z)
-(-X,1/2-Y,1/2+Z)
-(X,1/2-Y,1/2+Z)
-(-X,1/2+Y,1/2+Z)
-(1/2+X,Y,1/2+Z)
-(1/2-X,-Y,1/2+Z)
-(1/2+X,-Y,1/2+Z)
-(1/2-X,Y,1/2+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)
-
-F D D 2	16
-(X,Y,Z)
-(-X,-Y,Z)
-(1/4+X,1/4-Y,1/4+Z)
-(1/4-X,1/4+Y,1/4+Z)
-(X,1/2+Y,1/2+Z)
-(-X,1/2-Y,1/2+Z)
-(1/4+X,3/4-Y,3/4+Z)
-(1/4-X,3/4+Y,3/4+Z)
-(1/2+X,Y,1/2+Z)
-(1/2-X,-Y,1/2+Z)
-(3/4+X,1/4-Y,3/4+Z)
-(3/4-X,1/4+Y,3/4+Z)
-(1/2+X,1/2+Y,Z)
-(1/2-X,1/2-Y,Z)
-(3/4+X,3/4-Y,1/4+Z)
-(3/4-X,3/4+Y,1/4+Z)
-
-I M M 2	8
-(X,Y,Z)
-(-X,-Y,Z)
-(X,-Y,Z)
-(-X,Y,Z)
-(1/2+X,1/2+Y,1/2+Z)
-(1/2-X,1/2-Y,1/2+Z)
-(1/2+X,1/2-Y,1/2+Z)
-(1/2-X,1/2+Y,1/2+Z)
-
-I B A 2	8
-(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,1/2+Z)
-(1/2-X,1/2-Y,1/2+Z)
-(X,-Y,1/2+Z)
-(-X,Y,1/2+Z)
-
-I M A 2	8
-(X,Y,Z)
-(-X,-Y,Z)
-(1/2+X,-Y,Z)
-(1/2-X,Y,Z)
-(1/2+X,1/2+Y,1/2+Z)
-(1/2-X,1/2-Y,1/2+Z)
-(X,1/2-Y,1/2+Z)
-(-X,1/2+Y,1/2+Z)
-
-P M M M	8
-(X,Y,Z)
-(-X,-Y,Z)
-(-X,Y,-Z)
-(X,-Y,-Z)
-(-X,-Y,-Z)
-(X,Y,-Z)
-(X,-Y,Z)
-(-X,Y,Z)
-
-P N N N	8
-(X,Y,Z)
-(-X,-Y,Z)
-(-X,Y,-Z)
-(X,-Y,-Z)
-(1/2-X,1/2-Y,1/2-Z)
-(1/2+X,1/2+Y,1/2-Z)
-(1/2+X,1/2-Y,1/2+Z)
-(1/2-X,1/2+Y,1/2+Z)
-
-P C C M	8
-(X,Y,Z)
-(-X,-Y,Z)
-(-X,Y,1/2-Z)
-(X,-Y,1/2-Z)
-(-X,-Y,-Z)
-(X,Y,-Z)
-(X,-Y,1/2+Z)
-(-X,Y,1/2+Z)
-
-P B A N	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 M M A	8
-(X,Y,Z)
-(1/2-X,-Y,Z)
-(-X,Y,-Z)
-(1/2+X,-Y,-Z)
-(-X,-Y,-Z)
-(1/2+X,Y,-Z)
-(X,-Y,Z)
-(1/2-X,Y,Z)
-
-P N N A	8
-(X,Y,Z)
-(1/2-X,-Y,Z)
-(1/2-X,1/2+Y,1/2-Z)
-(X,1/2-Y,1/2-Z)
-(-X,-Y,-Z)
-(1/2+X,Y,-Z)
-(1/2+X,1/2-Y,1/2+Z)
-(-X,1/2+Y,1/2+Z)
-
-P M N A	8
-(X,Y,Z)
-(1/2-X,-Y,1/2+Z)
-(1/2-X,Y,1/2-Z)
-(X,-Y,-Z)
-(-X,-Y,-Z)
-(1/2+X,Y,1/2-Z)
-(1/2+X,-Y,1/2+Z)
-(-X,Y,Z)
-
-P C C A	8
-(X,Y,Z)
-(1/2-X,-Y,Z)
-(-X,Y,1/2-Z)
-(1/2+X,-Y,1/2-Z)
-(-X,-Y,-Z)
-(1/2+X,Y,-Z)
-(X,-Y,1/2+Z)
-(1/2-X,Y,1/2+Z)
-
-P B A M	8
-(X,Y,Z)
-(-X,-Y,Z)
-(1/2-X,1/2+Y,-Z)
-(1/2+X,1/2-Y,-Z)
-(-X,-Y,-Z)
-(X,Y,-Z)
-(1/2+X,1/2-Y,Z)
-(1/2-X,1/2+Y,Z)
-
-P C C N	8
-(X,Y,Z)
-(1/2-X,1/2-Y,Z)
-(-X,1/2+Y,1/2-Z)
-(1/2+X,-Y,1/2-Z)
-(-X,-Y,-Z)
-(1/2+X,1/2+Y,-Z)
-(X,1/2-Y,1/2+Z)
-(1/2-X,Y,1/2+Z)
-
-P B C M	8
-(X,Y,Z)
-(-X,-Y,1/2+Z)
-(-X,1/2+Y,1/2-Z)
-(X,1/2-Y,-Z)
-(-X,-Y,-Z)
-(X,Y,1/2-Z)
-(X,1/2-Y,1/2+Z)
-(-X,1/2+Y,Z)
-
-P N N M	8
-(X,Y,Z)
-(-X,-Y,Z)
-(1/2-X,1/2+Y,1/2-Z)
-(1/2+X,1/2-Y,1/2-Z)
-(-X,-Y,-Z)
-(X,Y,-Z)
-(1/2+X,1/2-Y,1/2+Z)
-(1/2-X,1/2+Y,1/2+Z)
-
-P M M N	8
-(X,Y,Z)
-(-X,-Y,Z)
-(1/2-X,Y+1/2,-Z)
-(X+1/2,1/2-Y,-Z)
-(1/2-X,1/2-Y,-Z)
-(X+1/2,Y+1/2,-Z)
-(X,-Y,Z)
-(-X,Y,Z)
-
-P B C N	8
-(X,Y,Z)
-(1/2-X,1/2-Y,1/2+Z)
-(-X,Y,1/2-Z)
-(1/2+X,1/2-Y,-Z)
-(-X,-Y,-Z)
-(1/2+X,1/2+Y,1/2-Z)
-(X,-Y,1/2+Z)
-(1/2-X,1/2+Y,Z)
-
-P B C A	8
-(X,Y,Z)
-(1/2-X,-Y,1/2+Z)
-(-X,1/2+Y,1/2-Z)
-(1/2+X,1/2-Y,-Z)
-(-X,-Y,-Z)
-(1/2+X,Y,1/2-Z)
-(X,1/2-Y,1/2+Z)
-(1/2-X,1/2+Y,Z)
-
-P N M A	8
-(X,Y,Z)
-(-X+1/2,-Y,Z+1/2)
-(-X,Y+1/2,-Z)
-(X+1/2,-Y+1/2,-Z+1/2)
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-(X+1/2,Y,-Z+1/2)
-(X,-Y+1/2,Z)
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-
-C M C M	16
-(X,Y,Z)
-(-X,-Y,1/2+Z)
-(-X,Y,1/2-Z)
-(X,-Y,-Z)
-(-X,-Y,-Z)
-(X,Y,1/2-Z)
-(X,-Y,1/2+Z)
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-(1/2+X,1/2+Y,Z)
-(1/2-X,1/2-Y,1/2+Z)
-(1/2-X,1/2+Y,1/2-Z)
-(1/2+X,1/2-Y,-Z)
-(1/2-X,1/2-Y,-Z)
-(1/2+X,1/2+Y,1/2-Z)
-(1/2+X,1/2-Y,1/2+Z)
-(1/2-X,1/2+Y,Z)
-
-C M C A	16
-(X,Y,Z)
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-(X,-Y,-Z)
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-(X,1/2+Y,1/2-Z)
-(X,1/2-Y,1/2+Z)
-(-X,Y,Z)
-(1/2+X,1/2+Y,Z)
-(1/2-X,-Y,1/2+Z)
-(1/2-X,Y,1/2-Z)
-(1/2+X,1/2-Y,-Z)
-(1/2-X,1/2-Y,-Z)
-(1/2+X,Y,1/2-Z)
-(1/2+X,-Y,1/2+Z)
-(1/2-X,1/2+Y,Z)
-
-C M M M	16
-(X,Y,Z)
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-(-X,Y,-Z)
-(X,-Y,-Z)
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-(X,Y,-Z)
-(X,-Y,Z)
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-(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)
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-(1/2+X,1/2+Y,-Z)
-(1/2+X,1/2-Y,Z)
-(1/2-X,1/2+Y,Z)
-
-C C C M	16
-(X,Y,Z)
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-(1/2-X,1/2-Y,Z)
-(1/2-X,1/2+Y,1/2-Z)
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-(1/2-X,1/2-Y,-Z)
-(1/2+X,1/2+Y,-Z)
-(1/2+X,1/2-Y,1/2+Z)
-(1/2-X,1/2+Y,1/2+Z)
-
-C M M A	16
-(X,Y,Z)
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-(-X,1/2+Y,-Z)
-(X,-Y,-Z)
-(-X,-Y,-Z)
-(X,1/2+Y,-Z)
-(X,1/2-Y,Z)
-(-X,Y,Z)
-(1/2+X,1/2+Y,Z)
-(1/2-X,-Y,Z)
-(1/2-X,Y,-Z)
-(1/2+X,1/2-Y,-Z)
-(1/2-X,1/2-Y,-Z)
-(1/2+X,Y,-Z)
-(1/2+X,-Y,Z)
-(1/2-X,1/2+Y,Z)
-
-C C C A	16
-(X,Y,Z)
-(1/2-X,1/2-Y,Z)
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-(1/2+X,1/2-Y,-Z)
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-(1/2+X,Y,1/2-Z)
-(X,1/2-Y,1/2+Z)
-(1/2-X,Y,1/2+Z)
-(1/2+X,1/2+Y,Z)
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-(1/2-X,1/2+Y,-Z)
-(X,-Y,-Z)
-(1/2-X,-Y,1/2-Z)
-(X,1/2+Y,1/2-Z)
-(1/2+X,-Y,1/2+Z)
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-
-F M M M	32
-(X,Y,Z)
-(-X,-Y,Z)
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-(X,-Y,-Z)
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-(X,Y,-Z)
-(X,-Y,Z)
-(-X,Y,Z)
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-I -4 C 2	16
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-I -4 2 M	16
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-I -4 2 D	16
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-
-I 2 3	24
-(X,Y,Z)
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-(Z,-X,-Y)
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-(1/2+Y,1/2-Z,1/2-X)
-(1/2-Y,1/2-Z,1/2+X)
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-P 21 3	12
-(X,Y,Z)
-(1/2-X,-Y,1/2+Z)
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-
-I 21 3	24
-(X,Y,Z)
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-P M -3	24
-(X,Y,Z)
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-P N -3	24
-(X,Y,Z)
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-F M -3	96
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-F D -3	96
-(X,Y,Z)
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-
-I M -3	48
-(X,Y,Z)
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-P A -3	24
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-
-I A -3	48
-(X,Y,Z)
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-P 4 3 2	24
-(X,Y,Z)
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-P 42 3 2	24
-(X,Y,Z)
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-
-F 4 3 2	96
-(X,Y,Z)
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-I 4 3 2	48
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-I 41 3 2	48
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-I -4 3 M	48
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-P -4 3 N	24
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-F -4 3 C	96
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-I -4 3 D	48
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-P M -3 M	48
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-P N -3 N	48
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-P M -3 N	48
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-P N -3 M	48
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-F M -3 M	192
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-F M -3 C	192
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-F D -3 C	192
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-I M -3 M	96
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-I A -3 D	96
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-B 2	4
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-P 1 1 21	2
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-P 2 21 21	4
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-P 21 2 21	4
-(X,Y,Z)
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-I 1 2 1	4
-(X,Y,Z)
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