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SYMMETRY PM7 Yttrium(III) triiodide IR=PW91D I=6.620 H=-94.7 HR=PW91D I 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 Y 2.74037908 +1 0.0000000 +0 0.0000000 +0 1 0 0 I 2.74037908 +0 120.0000000 +1 0.0000000 +0 2 1 0 I 2.74037908 +0 120.0000000 +0 180.0000000 +1 2 1 3