#------------------------------------------------------------------------------ #$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $ #$Revision: 293658 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/02/9010295.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_9010295 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: Mokrusha ; _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 'Mokrusha mine, Yuzhakova village, Murzinka region, Russia' _chemical_formula_sum 'Al1.68 Ca0.01 F1.9 Fe0.36 H0.1 K0.94 Li1.32 Mg0.16 Mn0.16 Na0.04 O10.1 Si3.32' _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 100.78 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 5.297 _cell_length_b 9.133 _cell_length_c 10.168 _cell_volume 483.222 _database_code_amcsd 0004417 _exptl_crystal_density_diffrn 2.862 _cod_original_formula_sum 'Si3.32 Al1.68 Li1.32 Fe.36 Mn.16 Mg.16 K.94 Na.04 Ca.01 O10.1 (F1.9 H.1)' _cod_database_code 9010295 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 0.00900 0.01000 0.02300 0.00400 0.00600 0.00100 AlT1 0.00900 0.01000 0.02300 0.00400 0.00600 0.00100 SiT11 0.01300 0.00800 0.01100 0.00300 0.00000 0.00200 AlT11 0.01300 0.00800 0.01100 0.00300 0.00000 0.00200 LiM1 0.01100 0.01000 0.02500 0.00000 0.00500 0.00000 FeM1 0.01100 0.01000 0.02500 0.00000 0.00500 0.00000 MnM1 0.01100 0.01000 0.02500 0.00000 0.00500 0.00000 MgM1 0.01100 0.01000 0.02500 0.00000 0.00500 0.00000 AlM2 0.00500 0.00900 0.02800 0.00000 0.00600 0.00000 LiM3 0.00800 0.00800 0.00800 0.00000 -0.00300 0.00000 FeM3 0.00800 0.00800 0.00800 0.00000 -0.00300 0.00000 MgM3 0.00800 0.00800 0.00800 0.00000 -0.00300 0.00000 KA 0.02800 0.02300 0.03500 0.00000 0.00300 0.00000 NaA 0.02800 0.02300 0.03500 0.00000 0.00300 0.00000 CaA 0.02800 0.02300 0.03500 0.00000 0.00300 0.00000 O1 0.02300 0.01800 0.02500 0.00500 0.00000 -0.01100 O2 0.02000 0.03700 0.02300 -0.00600 0.00500 -0.00800 O22 0.01900 0.02300 0.02300 0.00700 0.01000 -0.00300 O3 0.01800 0.02100 0.01000 0.00900 -0.00100 -0.00200 O33 0.02700 0.00800 0.02800 0.01000 0.00400 0.00200 O-H4 0.01900 0.01700 0.02100 -0.00500 0.00200 -0.00100 F4 0.01900 0.01700 0.02100 -0.00500 0.00200 -0.00100 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 0.07540 0.16930 0.22960 0.83000 0.01300 Si 0 AlT1 0.07540 0.16930 0.22960 0.17000 0.01300 Al 0 SiT11 0.58590 0.33320 0.22910 0.83000 0.01100 Si 0 AlT11 0.58590 0.33320 0.22910 0.17000 0.01100 Al 0 LiM1 0.00000 0.99200 0.50000 0.66000 0.01500 Li 0 FeM1 0.00000 0.99200 0.50000 0.17000 0.01500 Fe 0 MnM1 0.00000 0.99200 0.50000 0.16000 0.01500 Mn 0 MgM1 0.00000 0.99200 0.50000 0.01000 0.01500 Mg 0 AlM2 0.00000 0.32260 0.50000 1.00000 0.01400 Al 0 LiM3 0.50000 0.16200 0.50000 0.66000 0.00900 Li 0 FeM3 0.50000 0.16200 0.50000 0.19000 0.00900 Fe 0 MgM3 0.50000 0.16200 0.50000 0.15000 0.00900 Mg 0 KA 0.00000 0.50100 0.00000 0.94000 0.02900 K 0 NaA 0.00000 0.50100 0.00000 0.04000 0.02900 Na 0 CaA 0.00000 0.50100 0.00000 0.01000 0.02900 Ca 0 O1 0.03010 1.00260 0.17170 1.00000 0.02300 O 0 O2 0.32060 0.23700 0.16970 1.00000 0.02700 O 0 O22 0.81970 0.26350 0.16330 1.00000 0.02100 O 0 O3 0.12030 0.17700 0.39370 1.00000 0.01700 O 0 O33 0.66020 0.32880 0.39310 1.00000 0.02100 O 0 O-H4 0.11160 0.47490 0.40010 0.05000 0.01900 O 1 F4 0.11160 0.47490 0.40010 0.95000 0.01900 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 ; 2023-05-10T18:52:29+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 0004417