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SYMMETRY PULAY SHIFT=80 PM7 Molybdenum dioxide dibromide <Mo-O> <Mo-Br> <> <> <Br-Mo-Br> GR=K1979 Mo 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 O 1.70000000 +1 0.0000000 +0 0.0000000 +0 1 0 0 Br 2.42000000 +1 90.5753716 +1 0.0000000 +0 1 2 0 O 1.70000000 +0 104.5267153 +1 90.0000000 +0 1 2 3 Br 2.42000000 +0 110.0000000 +1 90.0000000 +0 1 3 2 2 1 4 3 1 5