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

tools/generate-unit-test-expect/IRC/IRC04/IRC04-70.xyz

+18
+ comment:c
+C 0.6813100 1.0347420 0.4954120
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+H -1.8631240 0.9148660 -0.7859900
+H 0.1727090 -1.7203590 1.1689930
+H 0.2145580 0.5484160 1.3497500
+H 1.8366270 0.8339710 -1.2411079
+N 0.5565470 2.4153011 0.5062260
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+H -0.2808070 2.7738199 0.9410650

tools/generate-unit-test-expect/IRC/IRC04/IRC04-71.xyz

+18
+ comment:c
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+N 0.5511650 2.4107709 0.5019210
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+H -0.2820620 2.7656770 0.9474850

tools/generate-unit-test-expect/IRC/IRC04/IRC04-72.xyz

+18
+ comment:c
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+N 0.5445570 2.4054480 0.4972400
+H 0.7167680 2.8608251 -0.3889280
+H -0.2836150 2.7562981 0.9552180

tools/generate-unit-test-expect/IRC/IRC04/IRC04-73.xyz

+18
+ comment:c
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tools/generate-unit-test-expect/IRC/IRC04/IRC04-74.xyz

+18
+ comment:c
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+N 0.5285610 2.3931060 0.4868360
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+H -0.2860570 2.7349861 0.9748410

tools/generate-unit-test-expect/IRC/IRC04/IRC04-75.xyz

+18
+ comment:c
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tools/generate-unit-test-expect/IRC/IRC04/IRC04-76.xyz

+18
+ comment:c
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+H -0.2879520 2.7125809 0.9955010

tools/generate-unit-test-expect/IRC/IRC04/IRC04-77.xyz

+18
+ comment:c
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+H -0.2883240 2.7019351 1.0054930

tools/generate-unit-test-expect/IRC/IRC04/IRC04-78.xyz

+18
+ comment:c
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+H 0.4384480 0.5359740 1.4502970
+H 1.6652060 0.7710610 -1.3538990
+N 0.4911600 2.3657401 0.4631110
+H 0.5125020 2.7819099 -0.4581000
+H -0.2879200 2.6923850 1.0152050

tools/generate-unit-test-expect/IRC/IRC04/IRC04-79.xyz

+18
+ comment:c
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+H -0.2864160 2.6843181 1.0248810

tools/generate-unit-test-expect/IRC/IRC04/IRC04-80.xyz

+18
+ comment:c
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+N 0.4741230 2.3535850 0.4522670
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+H -0.2834920 2.6775119 1.0348940

tools/generate-unit-test-expect/IRC/IRC04/IRC04-81.xyz

+18
+ comment:c
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tools/generate-unit-test-expect/IRC/IRC04/IRC04-82.xyz

+18
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+N 0.4600450 2.3427949 0.4435510
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+H -0.2732430 2.6664660 1.0565110

tools/generate-unit-test-expect/IRC/IRC04/IRC04-83.xyz

+18
+ comment:c
+C 0.7551130 0.9859710 0.5134540
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+C 1.0653250 -2.0534251 0.5057470
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tools/generate-unit-test-expect/IRC/IRC05/IRC05-01.xyz

+17
+ comment:c
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tools/generate-unit-test-expect/IRC/IRC05/IRC05-02.xyz

+17
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tools/generate-unit-test-expect/IRC/IRC05/IRC05-03.xyz

+17
+ comment:c
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tools/generate-unit-test-expect/IRC/IRC05/IRC05-04.xyz

+17
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tools/generate-unit-test-expect/IRC/IRC05/IRC05-05.xyz

+17
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tools/generate-unit-test-expect/IRC/IRC05/IRC05-06.xyz

+17
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