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CHARGE=-1 UHF SEXTET SYMMETRY PM7 Fe(III)I4(-) <Fe-I> GR=CCDC Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 I 2.54403100 +1 0.0000000 +0 0.0000000 +0 1 0 0 I 2.54403100 +0 109.4712210 +0 0.0000000 +0 1 2 0 I 2.54403100 +0 109.4712210 +0 120.0000000 +0 1 2 3 I 2.54403100 +0 109.4712210 +0 120.0000000 +0 1 2 4 2 1 3 4 5