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PM7 Cs(+)(H2O)3.Br <Cs-O> <><> <Cs-Br> GR=PW91D Cs 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 O 2.91632800 +1 0.0000000 +0 0.0000000 +0 1 0 0 O 3.27829844 +1 96.7084144 +1 0.0000000 +0 1 2 0 Br 3.25332900 +1 60.9859452 +1 51.1235310 +1 3 1 2 O 3.25689496 +1 100.1043749 +1 96.9082622 +1 1 2 3 H 0.96834441 +1 102.5261965 +1 -99.9129378 +1 2 1 3 H 0.96603056 +1 105.9288092 +1 107.5228923 +1 2 1 6 H 0.96251617 +1 103.6616280 +1 57.5445399 +1 3 1 4 H 0.96523511 +1 97.5560040 +1 3.1073320 +1 3 1 2 H 0.96385803 +1 101.8884541 +1 -103.0505915 +1 5 1 2 H 0.96491035 +1 99.5844936 +1 105.5933472 +1 5 1 10