No title 1.0 7.00000000 0.00000000 0.00000000 0.00000000 7.00000000 0.00000000 0.00000000 0.00000000 7.00000000 O H 2 4 Direct 0.32126712 0.73973484 0.50823221 # 1 O1 0.31478405 0.18571627 0.48220300 # 2 O2 0.43491369 0.75074265 0.58731492 # 3 H1 0.30339080 0.60101824 0.49503650 # 4 H2 0.36188654 0.11510504 0.37214383 # 5 H3 0.23187710 0.09567871 0.54814475 # 6 H4