Gibbsite Balan E, Lazzeri M, Morin G, Mauri F American Mineralogist 91 (2006) 115-119 First-principles study of the OH-stretching modes of gibbsite Locality: hypothetical structure calculated with DFT _database_code_amcsd 0003998 8.742 5.112 9.801 90 94.54 90 P2_1/n atom x y z Al1 .168 .531 -.003 Al2 .336 .025 -.003 O1 .174 .219 -.112 O2 .669 .655 -.103 O3 .498 .133 -.106 O4 -.020 .632 -.108 O5 .303 .716 -.105 O6 .822 .146 -.102 H1 .072 .138 -.123 H2 .574 .551 -.102 H3 .494 .108 -.207 H4 -.049 .817 -.113 H5 .300 .718 -.206 H6 .807 .162 -.203