#------------------------------------------------------------------------------ #$Date: 2020-04-28 04:05:38 +0300 (Tue, 28 Apr 2020) $ #$Revision: 251209 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557935.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_1557935 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 133 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 7.2907(3) _cell_length_b 7.2907(3) _cell_length_c 17.0900(8) _cell_volume 786.70(6) _diffrn_ambient_pressure 100 _diffrn_ambient_temperature 133 _cod_data_source_file jarosite-133K.cif _cod_data_source_block jarosite-133K _cod_original_sg_symbol_H-M 'R -3 m' _cod_original_formula_sum 'K F3 S2 O14 H6' _cod_database_code 1557935 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 0.076(3) K Fe 1.0 0.500000 0.000000 0.500000 Uiso 0.00252(19) Fe S 1.0 0.000000 0.000000 0.30918(6) Uiso 0.0046(2) S O1 1.0 0.000000 0.000000 0.60530(19) Uiso 0.0078(6) O O2 1.0 0.22253(13) -0.22253(13) -0.05352(10) Uiso 0.0069(4) O O3 1.0 0.12697(14) -0.12697(14) 0.13524(11) Uiso 0.0064(4) O H1 1.0 0.188(2) -0.188(2) 0.114(2) Uiso 0.018(9) 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 0.0080(4) 0.0080(4) 0.0066(6) 0.0040(2) 0.00000 0.00000 Fe 0.0008(2) 0.0000(3) 0.0065(3) 0.00001(13) -0.00006(9) -0.00011(18) S 0.0032(3) 0.0032(3) 0.0075(5) 0.00158(16) 0.00000 0.00000 O1 0.0070(9) 0.0070(9) 0.0093(16) 0.0035(5) 0.00000 0.00000 O2 0.0062(6) 0.0062(6) 0.0098(9) 0.0041(7) 0.0000(3) 0.0000(3) O3 0.0041(6) 0.0041(6) 0.0115(9) 0.0024(7) 0.0012(3) -0.0012(3)