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

tools/generate-unit-test-expect/IRC/IRC04/IRC04-30.xyz

+18
+ comment:c
+C 0.4167580 1.0015711 0.4731720
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+H -1.5691000 0.7939460 -1.1271780
+H 0.0794280 -1.5471250 1.3447440
+H 0.0901050 0.5556460 1.4059390
+H 1.7382500 0.8246320 -1.1759959
+N 0.3733980 2.3936739 0.4779720
+H 0.4932500 2.8141749 -0.4345120
+H -0.4296070 2.7852049 0.9500900

tools/generate-unit-test-expect/IRC/IRC04/IRC04-31.xyz

+18
+ comment:c
+C 0.4329920 1.0060500 0.4768600
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+C 1.1765590 -1.1275910 -0.4439160
+C 1.2102680 0.2864010 -0.3908770
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+H 0.3116930 -2.9639180 0.2081500
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+H -1.5383500 -1.6746750 -1.2497300
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+H 1.7332780 0.8246980 -1.1812969
+N 0.3735430 2.3951750 0.4783550
+H 0.4991250 2.8182590 -0.4319170
+H -0.4311700 2.7830269 0.9500110

tools/generate-unit-test-expect/IRC/IRC04/IRC04-32.xyz

+18
+ comment:c
+C 0.4487280 1.0105931 0.4806980
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+C -1.6779850 -1.1646760 -0.3039290
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+C 1.1767440 -1.1310760 -0.4426910
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+H 0.0754580 0.5556110 1.3911030
+H 1.7289680 0.8245780 -1.1866760
+N 0.3740590 2.3969760 0.4788710
+H 0.5047680 2.8226559 -0.4292370
+H -0.4324010 2.7809031 0.9501980

tools/generate-unit-test-expect/IRC/IRC04/IRC04-33.xyz

+18
+ comment:c
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+C 0.4114350 -1.9037760 0.3659410
+C 1.1775630 -1.1341220 -0.4416390
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tools/generate-unit-test-expect/IRC/IRC04/IRC04-34.xyz

+18
+ comment:c
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+H 0.0514990 -1.5518579 1.3223820
+H 0.0717270 0.5574960 1.3810689
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+N 0.3765580 2.4015200 0.4804340
+H 0.5155810 2.8321791 -0.4237030
+H -0.4336850 2.7770801 0.9510910

tools/generate-unit-test-expect/IRC/IRC04/IRC04-35.xyz

+18
+ comment:c
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tools/generate-unit-test-expect/IRC/IRC04/IRC04-36.xyz

+18
+ comment:c
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+N 0.3815820 2.4069810 0.4828300
+H 0.5256570 2.8419690 -0.4181860
+H -0.4323340 2.7743521 0.9530050

tools/generate-unit-test-expect/IRC/IRC04/IRC04-37.xyz

+18
+ comment:c
+C 0.5160660 1.0320261 0.4984180
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+C 0.4916230 -1.9362580 0.3928030
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+N 0.3852120 2.4098721 0.4843600
+H 0.5304780 2.8466570 -0.4155180
+H -0.4302870 2.7735240 0.9544990

tools/generate-unit-test-expect/IRC/IRC04/IRC04-38.xyz

+18
+ comment:c
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+H 1.7113169 0.8203780 -1.2195719
+N 0.3896210 2.4127631 0.4861070
+H 0.5352940 2.8510749 -0.4129160
+H -0.4271660 2.7731490 0.9564070

tools/generate-unit-test-expect/IRC/IRC04/IRC04-39.xyz

+18
+ comment:c
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+N 0.3948000 2.4155891 0.4880420
+H 0.5402620 2.8551860 -0.4103660
+H -0.4229000 2.7732780 0.9587510

tools/generate-unit-test-expect/IRC/IRC04/IRC04-40.xyz

+18
+ comment:c
+C 0.5449980 1.0415980 0.5049600
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+C 0.5488500 -1.9571069 0.4108880
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+N 0.4007170 2.4183099 0.4901310
+H 0.5455220 2.8589680 -0.4078610
+H -0.4174590 2.7739730 0.9615250

tools/generate-unit-test-expect/IRC/IRC04/IRC04-41.xyz

+18
+ comment:c
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tools/generate-unit-test-expect/IRC/IRC04/IRC04-42.xyz

+18
+ comment:c
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+N 0.4145860 2.4233410 0.4946750
+H 0.5575010 2.8655560 -0.4028840
+H -0.4032070 2.7771299 0.9681690

tools/generate-unit-test-expect/IRC/IRC04/IRC04-43.xyz

+18
+ comment:c
+C 0.5659870 1.0480820 0.5088960
+C -1.9244430 0.1780500 -0.2927700
+C -1.9177690 -1.1479840 -0.3717440
+C 0.6035030 -1.9731450 0.4265070
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tools/generate-unit-test-expect/IRC/IRC04/IRC04-44.xyz

+18
+ comment:c
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tools/generate-unit-test-expect/IRC/IRC04/IRC04-45.xyz

+18
+ comment:c
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tools/generate-unit-test-expect/IRC/IRC04/IRC04-46.xyz

+18
+ comment:c
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tools/generate-unit-test-expect/IRC/IRC04/IRC04-47.xyz

+18
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tools/generate-unit-test-expect/IRC/IRC04/IRC04-48.xyz

+18
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tools/generate-unit-test-expect/IRC/IRC04/IRC04-49.xyz

+18
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