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ALLVECS MECI SHIFT=80 SYMMETRY CHARGE=-1 PULAY PM7 Nb(V)Br6 <Nb-Br> GR=PW91D Nb 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 Br 2.57800000 +1 0.0000000 +0 0.0000000 +0 1 0 0 Br 2.57800000 +1 90.0000000 +1 0.0000000 +0 1 2 0 Br 2.57800000 +1 90.0000000 +1 180.0000000 +1 1 2 3 Br 2.57800000 +1 180.0000000 +1 0.0000000 +1 1 2 3 Br 2.57800000 +1 90.0000000 +1 90.0000000 +1 1 2 3 Br 2.57800000 +1 90.0000000 +1 -90.0000000 +1 1 2 3 2 1 3 4 5 6 7