#------------------------------------------------------------------------------ #$Date: 2013-11-05 15:15:22 +0200 (Tue, 05 Nov 2013) $ #$Revision: 89516 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/01/11/1011177.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_1011177 loop_ _publ_author_name 'Beevers, C A' 'Lipson, H' _publ_section_title 'Crystal structure of the alums' _journal_coden_ASTM NATUAS _journal_name_full 'Nature (London)' _journal_page_first 327 _journal_page_last 327 _journal_volume 134 _journal_year 1934 _chemical_compound_source 'alum - synthetic' _chemical_formula_structural 'K Al (S O4)2 (H2 O)12' _chemical_formula_sum 'Al H24 K O20 S2' _chemical_name_mineral Alum-K _chemical_name_systematic ; Potassium aluminium sulfate(VI) dodecahydrate ; _symmetry_cell_setting cubic _symmetry_Int_Tables_number 205 _symmetry_space_group_name_H-M 'P a -3' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.18 _cell_length_b 12.18 _cell_length_c 12.18 _cell_volume 1806.9 _exptl_crystal_density_meas 1.76 _[local]_cod_chemical_formula_sum_orig 'H24 Al K O20 S2' _cod_database_code 1011177 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z 1/2-x,-y,1/2+z y,z,x 1/2-y,-z,1/2+x 1/2+y,1/2-z,-x -y,1/2+z,1/2-x z,x,y -z,1/2+x,1/2-y 1/2-z,-x,1/2+y 1/2+z,1/2-x,-y -x,-y,-z 1/2-x,1/2+y,z x,1/2-y,1/2+z 1/2+x,y,1/2-z -y,-z,-x 1/2+y,z,1/2-x 1/2-y,1/2+z,x y,1/2-z,1/2+x -z,-x,-y z,1/2-x,1/2+y 1/2+z,x,1/2-y 1/2-z,1/2+x,y 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 K1 K1+ 4 b 0.5 0.5 0.5 1. 0 d Al1 Al3+ 4 a 0. 0. 0. 1. 0 d S1 S6+ 8 c 0.31 0.31 0.31 1. 0 d O1 O2- 8 c 0.24 0.24 0.24 1. 0 d O2 O2- 24 d 0.3 0.27 0.43 1. 0 d O3 O2- 24 d 0.04 0.13 0.3 1. 2 d O4 O2- 24 d 0.02 -0.02 0.16 1. 2 d loop_ _atom_type_symbol _atom_type_oxidation_number K1+ 1.000 Al3+ 3.000 S6+ 6.000 O2- -2.000 H1+ 1.000