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 0013283 _chemical_compound_source 'Theoretical structure' _chemical_formula_sum 'Al5 O8 H' _cell_length_a 5.6152 _cell_length_b 9.7264 _cell_length_c 8.8241 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 481.934 _exptl_crystal_density_diffrn 3.637 _symmetry_space_group_name_H-M 'C m c 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,z' '1/2-x,1/2+y,z' '-x,-y,1/2+z' '1/2-x,1/2-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Al1 0.24855 0.08284 0.14208 Al2 0.50000 -0.16663 0.34776 Al3 0.50000 0.16664 0.45941 Al4 0.00000 -0.16577 0.14199 O1 0.24867 -0.08291 0.24443 O2 -0.22829 0.25722 -0.49341 O3 0.00000 0.00001 -0.47584 O4 0.00000 -0.33335 0.25229 O5 0.00000 0.16575 0.24451 O6 0.50000 0.01452 0.00653 H 0.00000 0.00000 -0.08684