Add xyz files to be used in future tests (#164)

tools/generate-unit-test-expect/IRC/IRC05/IRC05-27.xyz

+17
+ comment:c
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+H 2.5021000 0.7746120 -1.4319280
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tools/generate-unit-test-expect/IRC/IRC05/IRC05-28.xyz

+17
+ comment:c
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+H 0.7325360 0.7760800 1.0930520
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+H 1.1639000 2.2078650 0.0301200
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tools/generate-unit-test-expect/IRC/IRC05/IRC05-29.xyz

+17
+ comment:c
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+H 1.1827630 2.2136381 0.0360610
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+N -2.2270601 1.3945850 1.4772480

tools/generate-unit-test-expect/IRC/IRC05/IRC05-30.xyz

+17
+ comment:c
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tools/generate-unit-test-expect/IRC/IRC05/IRC05-31.xyz

+17
+ comment:c
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+H 1.2257940 2.2256341 0.0491690
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+N -2.2248199 1.3966610 1.4805110

tools/generate-unit-test-expect/IRC/IRC05/IRC05-32.xyz

+17
+ comment:c
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tools/generate-unit-test-expect/IRC/IRC05/IRC05-33.xyz

+17
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+H 1.2737540 2.2372429 0.0629090
+C -1.7288790 0.9068230 0.5586680
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tools/generate-unit-test-expect/IRC/IRC05/IRC05-34.xyz

+17
+ comment:c
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+C 1.8525290 -1.1114230 -0.5770480
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+H -1.4905990 -1.7020431 0.0756390
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+H 1.2986881 2.2426169 0.0696240
+C -1.7351720 0.9067690 0.5576950
+N -2.2200439 1.4005290 1.4872280

tools/generate-unit-test-expect/IRC/IRC05/IRC05-35.xyz

+17
+ comment:c
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tools/generate-unit-test-expect/IRC/IRC05/IRC05-36.xyz

+17
+ comment:c
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+C 1.1239190 -1.8143120 0.2970680
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+H -1.5171870 -1.7041930 0.0602990
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+H 1.3484930 2.2521009 0.0820830
+C -1.7496940 0.9066320 0.5552100
+N -2.2158389 1.4034280 1.4925840

tools/generate-unit-test-expect/IRC/IRC05/IRC05-37.xyz

+17
+ comment:c
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+H 0.7689220 0.8321670 1.0874209
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+H 1.3727250 2.2561891 0.0877150
+C -1.7577480 0.9065270 0.5537810
+N -2.2134640 1.4049150 1.4954110

tools/generate-unit-test-expect/IRC/IRC05/IRC05-38.xyz

+17
+ comment:c
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+C 1.1588050 -1.8256170 0.3119320
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+H 1.3961140 2.2598009 0.0928960
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tools/generate-unit-test-expect/IRC/IRC05/IRC05-39.xyz

+17
+ comment:c
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tools/generate-unit-test-expect/IRC/IRC05/IRC05-40.xyz

+17
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+H 0.8023040 0.8509380 1.0980030
+H 2.5266199 0.7622610 -1.4491529
+H 1.4401090 2.2655990 0.1024820
+C -1.7840810 0.9060670 0.5491820
+N -2.2055781 1.4092520 1.5041000

tools/generate-unit-test-expect/IRC/IRC05/IRC05-41.xyz

+17
+ comment:c
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tools/generate-unit-test-expect/IRC/IRC05/IRC05-42.xyz

+17
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tools/generate-unit-test-expect/IRC/IRC05/IRC05-43.xyz

+17
+ comment:c
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tools/generate-unit-test-expect/IRC/IRC05/IRC05-44.xyz

+17
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tools/generate-unit-test-expect/IRC/IRC05/IRC05-45.xyz

+17
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tools/generate-unit-test-expect/IRC/IRC05/IRC05-46.xyz

+17
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