data_global _chemical_name_mineral 'Akdalaite' loop_ _publ_author_name 'Demichelis R' 'Noel Y' 'Zicovich-Wilson C M' 'Roetti C' 'Valenzano L' 'Dovesi R' _journal_name_full 'Journal of Physics: Conference Series' _journal_volume 117 _journal_year 2008 _journal_page_first 012013 _journal_page_last 012013 _publ_section_title ; Ab-initio quantum mechanical study of akdalaite (5Al2O3*H2O): Structure and vibrational spectrum, ; _database_code_amcsd 0013285 _chemical_compound_source 'Theoretical structure' _chemical_formula_sum 'Al5 O8 H' _cell_length_a 5.6153 _cell_length_b 5.6153 _cell_length_c 8.8247 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 240.978 _exptl_crystal_density_diffrn 3.637 _symmetry_space_group_name_H-M 'P 63 m c' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-x+y,1/2+z' 'x-y,x,1/2+z' '-y,-x,z' '-y,x-y,z' 'x-y,-y,1/2+z' '-x,-y,1/2+z' 'x,x-y,z' '-x+y,-x,z' 'y,x,1/2+z' 'y,-x+y,1/2+z' '-x+y,y,z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Al1 0.16570 0.33141 0.36467 Al2 0.66667 0.33333 0.15891 Al3 0.33333 0.66667 0.04738 O1 0.00000 0.00000 -0.01748 O2 -0.48553 0.02895 0.00016 O3 0.33154 0.16577 0.26223 O4 0.33333 0.66667 0.25448 H 0.00000 0.00000 0.09353