#------------------------------------------------------------------------------ #$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $ #$Revision: 283960 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/63/9016392.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_9016392 loop_ _publ_author_name 'Zema, M.' 'Callegari, A. M.' 'Tarantino, S. C.' 'Gasparini, E.' 'Ghigna, P.' _publ_section_title ; Thermal expansion of alunite up to dehydroxylation and collapse of the crystal structure Note: T = 400 C ; _journal_name_full 'Mineralogical Magazine' _journal_page_first 613 _journal_page_last 623 _journal_paper_doi 10.1180/minmag.2012.076.3.12 _journal_volume 76 _journal_year 2012 _chemical_compound_source Hungary _chemical_formula_sum 'Al2.892 H6 K0.876 Na0.071 O14 S2' _chemical_name_mineral Alunite _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 6.9897 _cell_length_b 6.9897 _cell_length_c 17.574 _cell_volume 743.564 _database_code_amcsd 0018988 _exptl_crystal_density_diffrn 2.734 _cod_original_sg_symbol_H-M 'R -3 m' _cod_original_formula_sum 'K.876 Na.071 Al2.892 S2 O14 H6' _cod_database_code 9016392 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 KA 0.03200 0.00000 0.02000 0.01600 0.00000 0.00000 NaA 0.03200 0.00000 0.02000 0.01600 0.00000 0.00000 Al 0.00800 0.01000 0.01700 0.00400 0.00000 0.00000 S 0.01400 0.00000 0.01500 0.00700 0.00000 0.00000 O1 0.02900 0.00000 0.01400 0.01500 0.00000 0.00000 O2 0.02400 0.02400 0.02000 0.01700 0.00100 0.00100 O3 0.01300 0.01300 0.02400 0.00500 0.00200 0.00200 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_type_symbol _atom_site_attached_hydrogens KA 0.00000 0.00000 0.00000 0.87600 0.02800 K 0 NaA 0.00000 0.00000 0.00000 0.07100 0.02800 Na 0 Al 0.00000 0.50000 0.50000 0.96400 0.01200 Al 0 S 0.00000 0.00000 0.30142 1.00000 0.01400 S 0 O1 0.00000 0.00000 0.38341 1.00000 0.02400 O 0 O2 0.21866 -0.21866 -0.06115 1.00000 0.02100 O 0 O3 0.12616 -0.12616 0.14040 1.00000 0.01700 O 0 H 0.18380 -0.18380 0.11110 1.00000 0.04800 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 ; 2023-05-23T09:25:39+03:00 ;Derived atom types and hydrogen counts from atom names that follow the AMCSD naming convention (Wat == water, O-H == hydroxyl). ; loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0018988