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SYMMETRY CHARGE=-1 SHIFT=20 PULAY PM7 Niobium(V) hexabromide, anion I=3.039 IR=PW91D H=-211.2 HR=PW91D Br 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 Nb 2.52474559 +1 0.0000000 +0 0.0000000 +0 1 0 0 Br 2.52474559 +1 90.0000000 +1 0.0000000 +0 2 1 0 Br 2.52474559 +1 90.0000000 +1 180.0000000 +1 2 3 1 Br 2.52474559 +1 90.0000000 +1 180.0000000 +1 2 4 3 Br 2.52474559 +1 90.0000000 +1 90.0000000 +1 2 3 4 Br 2.52474559 +1 90.0000000 +1 -90.0000000 +1 2 3 4