#------------------------------------------------------------------------------ #$Date: 2020-04-28 04:03:55 +0300 (Tue, 28 Apr 2020) $ #$Revision: 251207 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557933.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_1557933 loop_ _publ_author_name 'Mills, S.J.' 'Nestola, F.' 'Kahlenberg, V.' 'Christy, A.G.' 'Hejny, C.' 'Redhammer, G.J.' _publ_section_title ; Looking for jarosite on Mars: The low-temperature crystal structure of jarosite ; _journal_name_full 'American Mineralogist' _journal_page_first 1966 _journal_page_last 1971 _journal_paper_doi 10.2138/am.2013.4587 _journal_volume 98 _journal_year 2013 _chemical_formula_sum 'F3 H6 K O14 S2' _chemical_name_common KFe(SO4)2(OH)2' _chemical_name_mineral 'jarosite at 213 K' _space_group_IT_number 166 _space_group_name_Hall '-R 3 2"' _space_group_name_H-M_alt 'R -3 m :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 7.2918(3) _cell_length_b 7.2918(3) _cell_length_c 17.1235(9) _cell_volume 788.48(6) _diffrn_ambient_pressure 100 _diffrn_ambient_temperature 213 _cod_data_source_file jarosite-213K.cif _cod_data_source_block jarosite-213K _cod_original_sg_symbol_H-M 'R -3 m' _cod_original_formula_sum 'K F3 S2 O14 H6' _cod_database_code 1557933 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z 3 -y,x-y,z 4 y,-x+y,-z 5 -x+y,-x,z 6 x-y,x,-z 7 y,x,-z 8 -y,-x,z 9 x-y,-y,-z 10 -x+y,y,z 11 -x,-x+y,-z 12 x,x-y,z 13 x+2/3,y+1/3,z+1/3 14 -x+2/3,-y+1/3,-z+1/3 15 -y+2/3,x-y+1/3,z+1/3 16 y+2/3,-x+y+1/3,-z+1/3 17 -x+y+2/3,-x+1/3,z+1/3 18 x-y+2/3,x+1/3,-z+1/3 19 y+2/3,x+1/3,-z+1/3 20 -y+2/3,-x+1/3,z+1/3 21 x-y+2/3,-y+1/3,-z+1/3 22 -x+y+2/3,y+1/3,z+1/3 23 -x+2/3,-x+y+1/3,-z+1/3 24 x+2/3,x-y+1/3,z+1/3 25 x+1/3,y+2/3,z+2/3 26 -x+1/3,-y+2/3,-z+2/3 27 -y+1/3,x-y+2/3,z+2/3 28 y+1/3,-x+y+2/3,-z+2/3 29 -x+y+1/3,-x+2/3,z+2/3 30 x-y+1/3,x+2/3,-z+2/3 31 y+1/3,x+2/3,-z+2/3 32 -y+1/3,-x+2/3,z+2/3 33 x-y+1/3,-y+2/3,-z+2/3 34 -x+y+1/3,y+2/3,z+2/3 35 -x+1/3,-x+y+2/3,-z+2/3 36 x+1/3,x-y+2/3,z+2/3 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol K 1.0 0.000000 0.000000 0.000000 Uiso 0.0117(3) K Fe 1.0 0.500000 0.000000 0.500000 Uiso 0.0038(2) Fe S 1.0 0.000000 0.000000 0.30890(7) Uiso 0.0057(3) S O1 1.0 0.000000 0.000000 0.6059(2) Uiso 0.0100(7) O O2 1.0 0.22258(15) -0.22258(15) -0.05377(11) Uiso 0.0088(4) O O3 1.0 0.12696(16) -0.12696(16) 0.13539(12) Uiso 0.0082(4) O H1 1.0 0.188(2) -0.188(2) 0.113(2) Uiso 0.032(11) H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 K 0.0127(5) 0.0127(5) 0.0098(7) 0.0063(2) 0.00000 0.00000 Fe 0.0020(2) 0.0009(3) 0.0081(3) 0.00044(15) -0.00005(10) -0.0001(2) S 0.0044(4) 0.0044(4) 0.0085(6) 0.00219(18) 0.00000 0.00000 O1 0.0105(10) 0.0105(10) 0.0090(17) 0.0053(5) 0.00000 0.00000 O2 0.0098(7) 0.0098(7) 0.0101(10) 0.0072(8) 0.0001(4) -0.0001(4) O3 0.0053(6) 0.0053(6) 0.0135(10) 0.0022(8) 0.0011(4) -0.0011(4)