data_global _chemical_name_mineral 'Gibbsite' loop_ _publ_author_name 'Balan E' 'Lazzeri M' 'Morin G' 'Mauri F' _journal_name_full 'American Mineralogist' _journal_volume 91 _journal_year 2006 _journal_page_first 115 _journal_page_last 119 _publ_section_title ; First-principles study of the OH-stretching modes of gibbsite ; _database_code_amcsd 0003998 _chemical_compound_source 'hypothetical structure calculated with DFT' _chemical_formula_sum 'Al O3 H3' _cell_length_a 8.742 _cell_length_b 5.112 _cell_length_c 9.801 _cell_angle_alpha 90 _cell_angle_beta 94.54 _cell_angle_gamma 90 _cell_volume 436.624 _exptl_crystal_density_diffrn 2.373 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Al1 0.16800 0.53100 -0.00300 Al2 0.33600 0.02500 -0.00300 O1 0.17400 0.21900 -0.11200 O2 0.66900 0.65500 -0.10300 O3 0.49800 0.13300 -0.10600 O4 -0.02000 0.63200 -0.10800 O5 0.30300 0.71600 -0.10500 O6 0.82200 0.14600 -0.10200 H1 0.07200 0.13800 -0.12300 H2 0.57400 0.55100 -0.10200 H3 0.49400 0.10800 -0.20700 H4 -0.04900 0.81700 -0.11300 H5 0.30000 0.71800 -0.20600 H6 0.80700 0.16200 -0.20300