#------------------------------------------------------------------------------ #$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $ #$Revision: 293658 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/02/9010294.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_9010294 loop_ _publ_author_name 'Brigatti, M. F.' 'Mottana, A.' 'Malferrari, D.' 'Cibin, G.' _publ_section_title ; Crystal structure and chemical composition of Li-, Fe-, and Mn-rich micas Sample: Hirukawa ; _journal_name_full 'American Mineralogist' _journal_page_first 1395 _journal_page_last 1400 _journal_paper_doi 10.2138/am.2007.2497 _journal_volume 92 _journal_year 2007 _chemical_compound_source 'Hirukawa mine, Ena county, Gifu prefecture, Chibu region, Japan' _chemical_formula_sum 'Al1.56 F1.88 Fe0.38 H0.12 K0.95 Li1.44 Mg0.01 Mn0.17 Na0.05 O10.12 Si3.44' _chemical_name_mineral Polylithionite _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90 _cell_angle_beta 100.719 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 5.264 _cell_length_b 9.086 _cell_length_c 10.099 _cell_volume 474.594 _database_code_amcsd 0004416 _exptl_crystal_density_diffrn 2.908 _cod_original_formula_sum 'Si3.44 Al1.56 Li1.44 Fe.38 Mn.17 Mg.01 (K.95 Na.05) O10.12 (F1.88 H.12)' _cod_database_code 9010294 loop_ _space_group_symop_operation_xyz x,y,z 1/2+x,1/2+y,z -x,y,-z 1/2-x,1/2+y,-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 SiT1 0.01200 0.00300 0.01900 0.00000 0.00200 -0.00200 AlT1 0.01200 0.00300 0.01900 0.00000 0.00200 -0.00200 SiT11 0.00800 0.00700 0.01700 0.00100 0.00400 -0.00100 AlT11 0.00800 0.00700 0.01700 0.00100 0.00400 -0.00100 LiM1 0.01200 0.00700 0.02000 0.00000 0.00800 0.00000 FeM1 0.01200 0.00700 0.02000 0.00000 0.00800 0.00000 MnM1 0.01200 0.00700 0.02000 0.00000 0.00800 0.00000 MgM1 0.01200 0.00700 0.02000 0.00000 0.00800 0.00000 AlM2 0.01000 0.00900 0.01400 0.00000 0.00700 0.00000 LiM3 0.00800 0.00500 0.02200 0.00000 -0.00300 0.00000 FeM3 0.00800 0.00500 0.02200 0.00000 -0.00300 0.00000 MnM3 0.00800 0.00500 0.02200 0.00000 -0.00300 0.00000 KA 0.02700 0.02200 0.03400 0.00000 0.00800 0.00000 NaA 0.02700 0.02200 0.03400 0.00000 0.00800 0.00000 O1 0.03000 0.01100 0.02400 0.00200 0.00200 -0.00600 O2 0.01900 0.03000 0.02600 -0.00300 0.00200 -0.00300 O22 0.01500 0.02100 0.02700 0.00400 0.00900 -0.00300 O3 0.01200 0.01300 0.01700 -0.00100 0.00000 -0.00400 O33 0.01500 0.01100 0.02600 0.00000 0.00300 -0.00200 O-H4 0.02400 0.00800 0.02300 -0.00400 0.00700 0.00000 F4 0.02400 0.00800 0.02300 -0.00400 0.00700 0.00000 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 SiT1 0.07490 0.16980 0.22900 0.86000 0.01200 Si 0 AlT1 0.07490 0.16980 0.22900 0.14000 0.01200 Al 0 SiT11 0.58620 0.33310 0.22990 0.86000 0.01000 Si 0 AlT11 0.58620 0.33310 0.22990 0.14000 0.01000 Al 0 LiM1 0.00000 0.99290 0.50000 0.72000 0.01200 Li 0 FeM1 0.00000 0.99290 0.50000 0.19000 0.01200 Fe 0 MnM1 0.00000 0.99290 0.50000 0.08000 0.01200 Mn 0 MgM1 0.00000 0.99290 0.50000 0.01000 0.01200 Mg 0 AlM2 0.00000 0.32340 0.50000 1.00000 0.01000 Al 0 LiM3 0.50000 0.16130 0.50000 0.72000 0.01200 Li 0 FeM3 0.50000 0.16130 0.50000 0.19000 0.01200 Fe 0 MnM3 0.50000 0.16130 0.50000 0.09000 0.01200 Mn 0 KA 0.00000 0.50200 0.00000 0.95000 0.02800 K 0 NaA 0.00000 0.50200 0.00000 0.05000 0.02800 Na 0 O1 0.04050 1.00260 0.17100 1.00000 0.02200 O 0 O2 0.31600 0.24220 0.16930 1.00000 0.02500 O 0 O22 0.81830 0.25920 0.16270 1.00000 0.02100 O 0 O3 0.11730 0.17600 0.39210 1.00000 0.01400 O 0 O33 0.66180 0.32700 0.39300 1.00000 0.01800 O 0 O-H4 0.10900 0.47150 0.39870 0.06000 0.01800 O 1 F4 0.10900 0.47150 0.39870 0.94000 0.01800 F 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 9574 2023-05-10 09:00:05Z saulius ; 2023-05-10T18:52:28+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 ; 2024-08-02T12:21:28+03:00 ;Changed the following '_atom_site_aniso_label' values: 'OH4' -> 'O-H4' ; loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0004416