#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9009284.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_9009284 _chemical_name 'Alunite' loop_ _publ_author_name 'Menchetti S' 'Sabelli C' _journal_name_full "Neues Jahrbuch fur Mineralogie, Monatshefte" _journal_volume 1976 _journal_year 1976 _journal_page_first 406 _journal_page_last 417 _publ_section_title ; Crystal chemistry of the alunite series: crystal structure refinement of alunit and synthetic jarosite Note: none of the reported bond lengths can be reproduced Locality: Montioni, Toscana, Italy ; _chemical_formula_sum 'K Al3 S2 O14 H6' _cell_length_a 7.020 _cell_length_b 7.020 _cell_length_c 17.223 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 735.044 _symmetry_space_group_name_H-M 'R -3 m' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,z' '2/3+x,1/3+x-y,1/3+z' '1/3+x,2/3+x-y,2/3+z' 'y,x,-z' '2/3+y,1/3+x,1/3-z' '1/3+y,2/3+x,2/3-z' '-x+y,y,z' '2/3-x+y,1/3+y,1/3+z' '1/3-x+y,2/3+y,2/3+z' '-x,-x+y,-z' '2/3-x,1/3-x+y,1/3-z' '1/3-x,2/3-x+y,2/3-z' '-y,-x,z' '2/3-y,1/3-x,1/3+z' '1/3-y,2/3-x,2/3+z' 'x-y,-y,-z' '2/3+x-y,1/3-y,1/3-z' '1/3+x-y,2/3-y,2/3-z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_Uiso_or_equiv K 0.00000 0.00000 0.00000 0.01229 Al 0.00000 0.50000 0.50000 0.00481 S 0.00000 0.00000 0.30290 0.00595 O1 0.00000 0.00000 0.38715 0.00887 O2 0.21788 -0.21788 -0.05998 0.00760 O-h 0.12587 -0.12587 0.14256 0.00697 H 0.17400 -0.17400 0.12000 0.01697