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PM7 Bismuth triiodide <Bi-I> <> <I-Bi-I> GR=PW91D Bi 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 I 3.02855500 +1 0.0000000 +0 0.0000000 +0 1 0 0 I 2.83528591 +1 102.2970260 +1 0.0000000 +0 1 2 0 I 2.83815825 +1 92.8411724 +1 95.4786347 +1 1 2 3