#------------------------------------------------------------------------------ #$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $ #$Revision: 77586 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011081.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1011081 loop_ _publ_author_name 'Megaw, H D' _publ_section_title ; The crystal structure of Hydrargillite Al (O H)3 ; _journal_coden_ASTM ZEKGAX _journal_name_full ; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ; _journal_page_first 185 _journal_page_last 204 _journal_volume 87 _journal_year 1934 _chemical_compound_source 'from Langesundsfjord, Brevig, Norway' _chemical_formula_structural 'Al (O H)3' _chemical_formula_sum 'Al H3 O3' _chemical_name_mineral Gibbsite _chemical_name_systematic 'Aluminium hydroxide' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 85.43(8) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 8.641(1) _cell_length_b 5.070(1) _cell_length_c 9.720(4) _cell_volume 424.5 _exptl_crystal_density_meas 2.42 _[local]_cod_chemical_formula_sum_orig 'H3 Al O3' _cod_database_code 1011081 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2+z -x,-y,-z 1/2-x,1/2+y,1/2-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Al1 Al3+ 4 e 0.177 0.52 -0.005 1. 0 d Al2 Al3+ 4 e 0.333 0.02 -0.005 1. 0 d O1 O2- 4 e 0.182 0.202 -0.11 1. 1 d O2 O2- 4 e 0.682 0.672 -0.11 1. 1 d O3 O2- 4 e 0.515 0.132 -0.11 1. 1 d O4 O2- 4 e -0.015 0.632 -0.11 1. 1 d O5 O2- 4 e 0.298 0.702 -0.1 1. 1 d O6 O2- 4 e 0.838 0.172 -0.1 1. 1 d H1 H1+ 4 e -1. -1. -1. 6. 0 dum loop_ _atom_type_symbol _atom_type_oxidation_number Al3+ 3.000 O2- -2.000 H1+ 1.000