#------------------------------------------------------------------------------ #$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $ #$Revision: 293658 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009285.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9009285 loop_ _publ_author_name 'Menchetti, S.' 'Sabelli, C.' _publ_section_title ;Crystal chemistry of the alunite series: crystal structure refinement of alunite and synthetic jarosite Note: none of the reported bond lengths can be reproduced Locality: synthetic ; _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_page_first 406 _journal_page_last 417 _journal_volume 1976 _journal_year 1976 _chemical_compound_source Synthetic _chemical_formula_sum 'Fe3 H6 K O14 S2' _chemical_name_mineral Jarosite _space_group_IT_number 166 _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 7.315 _cell_length_b 7.315 _cell_length_c 17.224 _cell_volume 798.166 _database_code_amcsd 0014756 _exptl_crystal_density_diffrn 3.126 _cod_original_sg_symbol_H-M 'R -3 m' _cod_original_formula_sum 'K Fe3 S2 O14 H6' _cod_database_code 9009285 loop_ _space_group_symop_operation_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_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 0.03005 0.03005 0.01533 0.01502 0.00000 0.00000 Fe 0.01716 0.01779 0.01533 0.00858 -0.00022 -0.00011 S 0.01775 0.01775 0.01127 0.00888 0.00000 0.00000 O1 0.02055 0.02055 0.00646 0.01029 0.00000 0.00000 O2 0.02391 0.02391 0.01713 0.01797 -0.00243 0.00243 O-h 0.01830 0.01830 0.01713 0.00775 0.00050 -0.00050 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_type_symbol _atom_site_attached_hydrogens K 0.00000 0.00000 0.00000 0.02508 K 0 Fe 0.00000 0.50000 0.50000 0.01672 Fe 0 S 0.00000 0.00000 0.30883 0.01558 S 0 O1 0.00000 0.00000 0.39356 0.01583 O 0 O2 0.22338 -0.22338 -0.05448 0.01887 O 0 O-h 0.12682 -0.12682 0.13573 0.01849 O 0 H 0.16900 -0.16900 0.10600 0.11335 H 0 loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 ;cod-tools version 3.8.0 Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius ; 2023-05-18T08:42:39+03:00 ;Derived atom types and hydrogen counts from atom names that follow the AMCSD naming convention (Wat == water, O-H == hydroxyl). ; 2 ;cod-tools version 3.10.1 Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius ; 2024-08-02T12:21:15+03:00 ;Changed the following '_atom_site_aniso_label' values: 'Oh' -> 'O-h' ; loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0014756