#------------------------------------------------------------------------------ #$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $ #$Revision: 294031 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/12/9011202.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_9011202 loop_ _publ_author_name 'Matzat, E.' _publ_section_title ; Cannizzarite Locality: Vulcano, Italy ; _journal_issue 1 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 133 _journal_page_last 136 _journal_paper_doi 10.1107/S0567740879002715 _journal_volume 35 _journal_year 1979 _chemical_formula_sum 'Bi54 Pb46 S127' _chemical_name_mineral Cannizzarite _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90 _cell_angle_beta 11.93 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 189.8 _cell_length_b 4.09 _cell_length_c 74.06 _cell_volume 11884.430 _exptl_crystal_density_diffrn 6.955 _cod_depositor_comments ; Adding _atom_site_type_symbol label and values. Antanas Vaitkus 2013-03-29 ; _cod_original_cell_volume 11884.445 _cod_original_formula_sum 'Pb46 Bi54 S127' _cod_database_code 9011202 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2-y,z -x,1/2+y,-z -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv PbMA1 Pb 0.88432 0.25000 0.38821 0.03673 PbMA2 Pb 0.91071 0.25000 0.37801 0.03166 BiMA3 Bi 0.91783 0.25000 0.41511 0.02533 PbMA4 Pb 0.95152 0.25000 0.38634 0.02976 BiMA5 Bi 0.95896 0.25000 0.42261 0.02090 PbMA6 Pb 0.99744 0.25000 0.37644 0.03040 PbMA7 Pb 0.02173 0.25000 0.37200 0.03166 BiMA8 Bi 0.02842 0.25000 0.41050 0.02153 PbMA9 Pb 0.05856 0.25000 0.39129 0.03040 BiMA10 Bi 0.06541 0.25000 0.42889 0.02343 PbMA11 Pb 0.10718 0.25000 0.37528 0.03420 PbMA12_1 Pb 0.12766 0.25000 0.38046 0.02406 PbMA13 Pb 0.13958 0.25000 0.40453 0.03420 PbMA14 Pb 0.16848 0.25000 0.38767 0.03483 BiMA15_1 Bi 0.17593 0.25000 0.42345 0.02533 PbMA16 Pb 0.21378 0.25000 0.38226 0.03103 BiMA17 Bi 0.22446 0.25000 0.41095 0.04813 PbMA18 Pb 0.25615 0.25000 0.38184 0.03040 PbMA19 Pb 0.28146 0.25000 0.37427 0.03356 BiMA20 Bi 0.28890 0.25000 0.41118 0.02533 PbMA21 Pb 0.32042 0.25000 0.38812 0.02723 BiMA22 Bi 0.32751 0.25000 0.42523 0.02216 PbMA23 Pb 0.36766 0.25000 0.37513 0.03166 PbMA24 Pb 0.39045 0.25000 0.37426 0.02723 BiMA15_2 Bi 0.39815 0.25000 0.41037 0.02343 PbMA12_2 Pb 0.42771 0.25000 0.39291 0.03166 BiMA27 Bi 0.43510 0.25000 0.42892 0.02216 PbMA28 Pb 0.47666 0.25000 0.37628 0.03103 PbMA29 Pb 0.49487 0.25000 0.38679 0.02976 PbMA30 Pb 0.51204 0.25000 0.39611 0.04053 PbMA31 Pb 0.53977 0.25000 0.38277 0.03736 BiMA32 Bi 0.54704 0.25000 0.41877 0.03040 PbMA33 Pb 0.58267 0.25000 0.38442 0.03293 BiMA34 Bi 0.59048 0.25000 0.41982 0.02913 PbMA35 Pb 0.62697 0.25000 0.37858 0.03103 PbMA36 Pb 0.65240 0.25000 0.37065 0.03800 BiMA37 Bi 0.65885 0.25000 0.41006 0.02533 PbMA38 Pb 0.68958 0.25000 0.38958 0.03546 BiMA39 Bi 0.69633 0.25000 0.42758 0.02216 PbMA40 Pb 0.73740 0.25000 0.37516 0.03293 PbMA41 Pb 0.75870 0.25000 0.37873 0.02406 BiMA42 Bi 0.76848 0.25000 0.40860 0.02406 PbMA43 Pb 0.79773 0.25000 0.39133 0.03293 BiMA44 Bi 0.80522 0.25000 0.42709 0.01963 PbMA45 Pb 0.84535 0.25000 0.37902 0.03673 PbMA46 Pb 0.86202 0.25000 0.39297 0.04369 BiMB1 Bi 0.97337 0.25000 0.11110 0.02913 BiMB2 Bi 0.99274 0.75000 0.10855 0.02406 BiMB3 Bi 0.01253 0.25000 0.10441 0.02913 BiMB4 Bi 0.02402 0.75000 0.12254 0.02470 PbMB5 Bi 0.04197 0.25000 0.12483 0.02280 BiMB6 Bi 0.05752 0.75000 0.13279 0.02343 PbMB7 Pb 0.08013 0.25000 0.12310 0.02280 BiMB8 Bi 0.10208 0.75000 0.11291 0.02153 BiMB9 Bi 0.12459 0.25000 0.10167 0.02660 BiMB10 Bi 0.13594 0.75000 0.11946 0.02470 PbMB11 Pb 0.15227 0.25000 0.12571 0.02280 BiMB12_1 Bi 0.16694 0.75000 0.13631 0.02090 PbMB13 Pb 0.19111 0.25000 0.12209 0.02153 BiMB14 Bi 0.21259 0.75000 0.11349 0.02280 BiMB15 Bi 0.23419 0.25000 0.10562 0.02153 BiMB16 Bi 0.24958 0.75000 0.11321 0.02533 BiMB17 Bi 0.26684 0.25000 0.11657 0.02660 BiMB18 Bi 0.27966 0.75000 0.13176 0.02533 PbMB19 Pb 0.30080 0.25000 0.12605 0.02406 BiMB20 Bi 0.31948 0.75000 0.12578 0.02090 PbMB21 Pb 0.34186 0.25000 0.11676 0.02406 BiMB22 Bi 0.36304 0.75000 0.10897 0.02723 BiMB23 Bi 0.38394 0.25000 0.10204 0.02596 BiMB24 Bi 0.39525 0.75000 0.12002 0.03293 PbMB15 Pb 0.41255 0.25000 0.12477 0.02596 BiMB12_2 Bi 0.42734 0.75000 0.13399 0.02090 PbMB27 Pb 0.45087 0.25000 0.12146 0.01900 BiMB28 Bi 0.47229 0.75000 0.11281 0.01773 BiMB29 Bi 0.49394 0.25000 0.10410 0.02786 BiMB30 Bi 0.50650 0.75000 0.11876 0.03040 PbMB31 Pb 0.52276 0.25000 0.12526 0.02913 BiMB32 Bi 0.53750 0.75000 0.13526 0.03166 PbMB33 Pb 0.56130 0.25000 0.12269 0.02406 BiMB34 Bi 0.58235 0.75000 0.11544 0.01836 BiMB35 Bi 0.60390 0.25000 0.10808 0.02786 BiMB36 Bi 0.62129 0.75000 0.11059 0.02533 BiMB37 Bi 0.63949 0.25000 0.11090 0.03166 BiMB38 Bi 0.65187 0.75000 0.12722 0.02723 PbMB39 Pb 0.67132 0.25000 0.12570 0.02913 BiMB40 Bi 0.68792 0.75000 0.13104 0.02343 PbMB41 Pb 0.71108 0.25000 0.11971 0.02533 BiMB42 Bi 0.73206 0.75000 0.11212 0.01710 BiMB43 Bi 0.75441 0.25000 0.10139 0.02343 BiMB44 Bi 0.76571 0.75000 0.11951 0.02660 PbMB45 Pb 0.78242 0.25000 0.12486 0.03040 BiMB46 Bi 0.79721 0.75000 0.13475 0.01963 PbMB47 Pb 0.82119 0.25000 0.12130 0.02533 BiMB48 Bi 0.84273 0.75000 0.11254 0.02280 BiMB49 Bi 0.86427 0.25000 0.10398 0.02533 BiMB50 Bi 0.87757 0.75000 0.11707 0.02660 PbMB51 Pb 0.89412 0.25000 0.12264 0.02786 BiMB52 Bi 0.90802 0.75000 0.13483 0.01900 PbMB53 Pb 0.93062 0.25000 0.12542 0.02280 BiMB54 Bi 0.95069 0.75000 0.12122 0.02850 SA1 S 0.85583 0.75000 0.43583 0.02026 SA2 S 0.89083 0.75000 0.40041 0.02026 SA3 S 0.90292 0.75000 0.42750 0.02026 SA4 S 0.92750 0.75000 0.41792 0.02026 SA5 S 0.94292 0.75000 0.43667 0.02026 SA6 S 0.96125 0.75000 0.44333 0.02026 SA7 S 0.00083 0.75000 0.39708 0.02026 SA8 S 0.01292 0.75000 0.42542 0.02026 SA9 S 0.03792 0.75000 0.41417 0.02026 SA10 S 0.04958 0.75000 0.44292 0.02026 SA11 S 0.07167 0.75000 0.43959 0.02026 SA12_1 S 0.10667 0.75000 0.40583 0.02026 SA13 S 0.11833 0.75000 0.43208 0.02026 SA14 S 0.14917 0.75000 0.40792 0.02026 SA15_1 S 0.16042 0.75000 0.43750 0.02026 SA16 S 0.18333 0.75000 0.43166 0.02026 SA17 S 0.20958 0.75000 0.42250 0.02026 SA18 S 0.22417 0.75000 0.43875 0.02026 SA19 S 0.26083 0.75000 0.39875 0.02026 SA20 S 0.27417 0.75000 0.42334 0.02026 SA21 S 0.29917 0.75000 0.41250 0.02026 SA22 S 0.31208 0.75000 0.43792 0.02026 SA23 S 0.33042 0.75000 0.44417 0.02026 SA24 S 0.36917 0.75000 0.40083 0.02026 SA15_2 S 0.38167 0.75000 0.42709 0.02026 SA12_2 S 0.40875 0.75000 0.41125 0.02026 SA27 S 0.41917 0.75000 0.44292 0.02026 SA28 S 0.44292 0.75000 0.43542 0.02026 SA29 S 0.47583 0.75000 0.40750 0.02026 SA30 S 0.48750 0.75000 0.43333 0.02026 SA31 S 0.52000 0.75000 0.40417 0.02026 SA32 S 0.53208 0.75000 0.43125 0.02026 SA33 S 0.55500 0.75000 0.42542 0.02026 SA34 S 0.57500 0.75000 0.43208 0.02026 SA35 S 0.59208 0.75000 0.44250 0.02026 SA36 S 0.63125 0.75000 0.39667 0.02026 SA37 S 0.64375 0.75000 0.42375 0.02026 SA38 S 0.66917 0.75000 0.41167 0.02026 SA39 S 0.68083 0.75000 0.44041 0.02026 SA40 S 0.70125 0.75000 0.44167 0.02026 SA41 S 0.73750 0.75000 0.40417 0.02026 SA42 S 0.75000 0.75000 0.43000 0.02026 SA43 S 0.77875 0.75000 0.41042 0.02026 SA44 S 0.78833 0.75000 0.44375 0.02026 SA45 S 0.81333 0.75000 0.43921 0.02026 SA46 S 0.84208 0.75000 0.41666 0.02026 SB1 S 0.94125 0.75000 0.21167 0.02026 SB2 S 0.96167 0.25000 0.20625 0.02026 SB3 S 0.97750 0.75000 0.21083 0.02026 SB4 S 0.99375 0.25000 0.21708 0.02026 SB5 S 0.01000 0.75000 0.22542 0.02026 SB6 S 0.02708 0.25000 0.22875 0.02026 SB7 S 0.04917 0.75000 0.22167 0.02026 SB8 S 0.07375 0.25000 0.20333 0.02026 SB9 S 0.08917 0.75000 0.20875 0.02026 SB10 S 0.10458 0.25000 0.21666 0.02026 SB11 S 0.12042 0.75000 0.22583 0.02026 SB12_1 S 0.13792 0.25000 0.22917 0.02026 SB13 S 0.16042 0.75000 0.22042 0.02026 SB14 S 0.18292 0.25000 0.20792 0.02026 SB15_1 S 0.20000 0.75000 0.21000 0.02026 SB16 S 0.21750 0.25000 0.21250 0.02026 SB17 S 0.23375 0.75000 0.21875 0.02026 SB18 S 0.24958 0.25000 0.22666 0.02026 SB19 S 0.27042 0.75000 0.22333 0.02026 SB20 S 0.28917 0.25000 0.22167 0.02026 SB21 S 0.31125 0.75000 0.21375 0.02026 SB22 S 0.33292 0.25000 0.20417 0.02026 SB23 S 0.34875 0.75000 0.20833 0.02026 SB24 S 0.36500 0.25000 0.21417 0.02026 SB15_2 S 0.38042 0.75000 0.22459 0.02026 SB12_2 S 0.39708 0.25000 0.22958 0.02026 SB27 S 0.41958 0.75000 0.22125 0.02026 SB28 S 0.44333 0.25000 0.20500 0.02026 SB29 S 0.45958 0.75000 0.20833 0.02026 SB30 S 0.47458 0.25000 0.21750 0.02026 SB31 S 0.49083 0.75000 0.22542 0.02026 SB32 S 0.50792 0.25000 0.22958 0.02026 SB33 S 0.53083 0.75000 0.22000 0.02026 SB34 S 0.55292 0.25000 0.20917 0.02026 SB35 S 0.57042 0.75000 0.21125 0.02026 SB36 S 0.59042 0.25000 0.20709 0.02026 SB37 S 0.60583 0.75000 0.21458 0.02026 SB38 S 0.62208 0.25000 0.22083 0.02026 SB39 S 0.64000 0.75000 0.22500 0.02026 SB40 S 0.65750 0.25000 0.22708 0.02026 SB41 S 0.67958 0.75000 0.21916 0.02026 SB42 S 0.70375 0.25000 0.20292 0.02026 SB43 S 0.71917 0.75000 0.20792 0.02026 SB44 S 0.73500 0.25000 0.21500 0.02026 SB45 S 0.75000 0.75000 0.22667 0.02026 SB46 S 0.76792 0.25000 0.22875 0.02026 SB47 S 0.78958 0.75000 0.22208 0.02026 SB48 S 0.81292 0.25000 0.20667 0.02026 SB49 S 0.82917 0.75000 0.21042 0.02026 SB50 S 0.84667 0.25000 0.21333 0.02026 SB51 S 0.86083 0.75000 0.22583 0.02026 SB52 S 0.87792 0.25000 0.23000 0.02026 SB53 S 0.90042 0.75000 0.22208 0.02026 SB54 S 0.92167 0.25000 0.21375 0.02026 SO1 S 0.01125 0.75000 0.99542 0.02026 SO2 S 0.03125 0.25000 0.99125 0.02026 SO3 S 0.04958 0.75000 0.99125 0.02026 SO4 S 0.06625 0.25000 0.99667 0.02026 SO5 S 0.08125 0.75000 0.00625 0.02026 SO6 S 0.09792 0.25000 0.01083 0.02026 SO7 S 0.11958 0.75000 0.00333 0.02026 SO8 S 0.14042 0.25000 0.99583 0.02026 SO9 S 0.16167 0.75000 0.98875 0.02026 SO10 S 0.17708 0.25000 0.99625 0.02026 SO11 S 0.19292 0.75000 0.00417 0.02026 SO12_1 S 0.20750 0.25000 0.01417 0.02026 SO13 S 0.22958 0.75000 0.00500 0.02026 SO14 S 0.25000 0.25000 0.99833 0.02026 SO15_1 S 0.27250 0.75000 0.98917 0.02026 SO16 S 0.28875 0.25000 0.99500 0.02026 SO17 S 0.30583 0.75000 0.99875 0.02026 SO18 S 0.32167 0.25000 0.00667 0.02026 SO19 S 0.34000 0.75000 0.00708 0.02026 SO20 S 0.35667 0.25000 0.01125 0.02026 SO21 S 0.38042 0.75000 0.99959 0.02026 SO22 S 0.40125 0.25000 0.99208 0.02026 SO23 S 0.42292 0.75000 0.98417 0.02026 SO24 S 0.43708 0.25000 0.99542 0.02026 SO15_2 S 0.45208 0.75000 0.00500 0.02026 SO12_2 S 0.46833 0.25000 0.01042 0.02026 SO27 S 0.49000 0.75000 0.00292 0.02026 loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 ;cod-tools version 3.10.1 Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius ; 2024-08-07T19:40:02+03:00 ;Changed the following '_atom_site_label' values: the first duplicated label 'BiMA15' converted to 'BiMA15_1' duplicated label 'BiMA15' at index 24 converted to 'BiMA15_2' the first duplicated label 'PbMA12' converted to 'PbMA12_1' duplicated label 'PbMA12' at index 25 converted to 'PbMA12_2' the first duplicated label 'BiMB12' converted to 'BiMB12_1' duplicated label 'BiMB12' at index 71 converted to 'BiMB12_2' the first duplicated label 'SA15' converted to 'SA15_1' duplicated label 'SA15' at index 124 converted to 'SA15_2' the first duplicated label 'SA12' converted to 'SA12_1' duplicated label 'SA12' at index 125 converted to 'SA12_2' the first duplicated label 'SB15' converted to 'SB15_1' duplicated label 'SB15' at index 170 converted to 'SB15_2' the first duplicated label 'SB12' converted to 'SB12_1' duplicated label 'SB12' at index 171 converted to 'SB12_2' the first duplicated label 'SO15' converted to 'SO15_1' duplicated label 'SO15' at index 224 converted to 'SO15_2' the first duplicated label 'SO12' converted to 'SO12_1' duplicated label 'SO12' at index 225 converted to 'SO12_2' ;