#------------------------------------------------------------------------------ #$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $ #$Revision: 294031 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/67/9016713.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_9016713 loop_ _publ_author_name 'Tait, K. T.' 'Ercit, T. S.' 'Abdu, Y. A.' 'Cerny, P.' 'Hawthorne, F. C.' _publ_section_title ; The crystal structure and crystal chemistry of manitobaite, ideally (Na16_)Mn2+25Al8(PO4)30, from Cross Lake, Manitoba Note: brown sample ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 1221 _journal_page_last 1242 _journal_paper_doi 10.3749/canmin.49.5.1221 _journal_volume 49 _journal_year 2011 _chemical_compound_source 'Cross Lake, Manitoba, Canada' _chemical_formula_sum 'Al6.78 Ca1.84 Fe12.22 Mn12.91 Na13.5 O120 P30' _chemical_name_mineral Manitobaite _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yc' _symmetry_space_group_name_H-M 'P 1 c 1' _cell_angle_alpha 90 _cell_angle_beta 101.221 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 13.4499 _cell_length_b 12.5046 _cell_length_c 26.6148 _cell_volume 4390.659 _database_code_amcsd 0018619 _exptl_crystal_density_diffrn 3.637 _cod_original_cell_volume 4390.658 _cod_original_formula_sum 'Mn12.91 Fe12.22 Al6.78 Ca1.84 Na13.5 P30 O120' _cod_database_code 9016713 loop_ _space_group_symop_operation_xyz x,y,z x,-y,1/2+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 Mn1 0.00980 0.01328 0.01084 -0.00104 0.00330 0.00029 Mn2 0.00533 0.00499 0.00107 -0.00011 0.00140 -0.00087 Mn3 0.00481 0.00521 0.00637 0.00017 0.00163 -0.00085 Mn4 0.01595 0.01367 0.02879 -0.00095 0.00670 -0.00128 Mn5 0.00467 0.00353 0.02546 -0.00087 0.01037 0.00149 Mn6 0.01544 0.01344 0.01058 0.00100 0.00072 0.00222 Mn7 0.00891 0.00537 0.02676 0.00347 0.00673 -0.00044 Mn8 0.01060 0.00878 0.02342 -0.00442 0.00548 -0.00223 Mn9 0.02006 0.01786 0.01454 0.00237 0.00056 -0.00111 Mn10 0.00968 0.00604 0.00530 -0.00298 0.00031 -0.00163 Fe1_1 0.01055 0.00785 0.01027 0.00015 0.00443 0.00096 Fe2_1 0.01370 0.00906 0.01114 0.00164 0.00220 0.00369 Fe3 0.00884 0.00822 0.00242 -0.00084 -0.00016 0.00048 Fe4_1 0.01047 0.01141 0.00978 -0.00159 0.00012 -0.00172 Fe5_1 0.00569 0.00867 0.00423 0.00026 0.00179 0.00209 Fe6_1 0.00810 0.00525 0.00620 -0.00027 -0.00325 -0.00107 Fe7_1 0.01118 0.00626 0.01427 -0.00039 0.00170 0.00035 Fe8_1 0.00483 0.00498 0.00521 0.00122 0.00162 0.00600 FeX1 0.00863 0.00789 0.00931 -0.00083 0.00080 0.00057 AlX1 0.00863 0.00789 0.00931 -0.00083 0.00080 0.00057 FeX2 0.00695 0.00657 0.00507 -0.00095 0.00026 0.00043 AlX2 0.00695 0.00657 0.00507 -0.00095 0.00026 0.00043 MnM1 0.01842 0.01422 0.00902 0.00064 -0.00023 0.00306 FeM1 0.01842 0.01422 0.00902 0.00064 -0.00023 0.00306 FeM2 0.00604 0.00601 0.00559 0.00094 0.00132 -0.00404 MnM2 0.00604 0.00601 0.00559 0.00094 0.00132 -0.00404 CaY1 0.00856 0.00898 0.04212 -0.00099 0.00423 -0.00124 MnY1 0.00856 0.00898 0.04212 -0.00099 0.00423 -0.00124 CaZ1 0.00867 0.00938 0.00742 -0.00409 0.00033 0.00348 MnZ1 0.00867 0.00938 0.00742 -0.00409 0.00033 0.00348 CaZ2 0.01880 0.01330 0.01183 0.00056 0.00104 -0.00055 MnZ2 0.01880 0.01330 0.01183 0.00056 0.00104 -0.00055 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 Mn1 0.27529 0.48839 0.53518 1.00000 0.01113 Mn2 0.08467 0.51101 0.23588 1.00000 0.00369 Mn3 0.38849 0.01317 0.42983 1.00000 0.00539 Mn4 0.03936 0.25383 -0.21216 1.00000 0.01915 Mn5 0.22374 0.24721 0.57739 1.00000 0.01022 Mn6 0.87586 0.48721 -0.06304 1.00000 0.01339 Mn7 0.43490 0.24867 0.38159 1.00000 0.01324 Mn8 0.82974 0.25278 -0.01663 1.00000 0.01397 Mn9 0.18001 -0.01133 0.13111 1.00000 0.01787 Mn10 -0.01078 -0.01178 0.33187 1.00000 0.00716 Fe1_1 0.19853 0.39835 0.34668 1.00000 0.00923 Fe2_1 0.59746 0.39758 -0.05448 1.00000 0.01133 Fe3 0.99296 0.60353 0.04861 1.00000 0.00666 Fe4_1 0.49437 0.09127 0.04105 1.00000 0.01080 Fe5_1 0.77059 0.40964 0.32656 1.00000 0.00609 Fe6_1 0.06606 1.10258 0.02095 1.00000 0.00714 Fe7_1 0.27039 0.10331 -0.18101 1.00000 0.01067 Fe8_1 0.66752 -0.10181 -0.07924 1.00000 0.00492 FeX1 0.17105 0.58596 0.42339 0.70000 0.00874 AlX1 0.17105 0.58596 0.42339 0.30000 0.00874 FeX2 0.09331 0.08517 0.44509 0.62000 0.00632 AlX2 0.09331 0.08517 0.44509 0.38000 0.00632 MnM1 0.39856 0.39316 0.14518 0.50000 0.01428 FeM1 0.39856 0.39316 0.14518 0.50000 0.01428 FeM2 0.86606 0.10735 0.22174 0.50000 0.00586 MnM2 0.86606 0.10735 0.22174 0.50000 0.00586 CaY1 0.62967 0.25097 0.17730 0.66000 0.01998 MnY1 0.62967 0.25097 0.17730 0.34000 0.01998 CaZ1 0.48728 0.48431 0.33329 0.16000 0.00866 MnZ1 0.48728 0.48431 0.33329 0.84000 0.00866 CaZ2 0.77782 0.01746 0.03333 0.27000 0.01491 MnZ2 0.77782 0.01746 0.03333 0.73000 0.01491 Na1 0.59115 0.01595 0.22921 0.61000 0.00749 Ca1 0.59115 0.01595 0.22921 0.39000 0.00749 Na2 0.67392 0.48572 0.13790 0.64000 0.01596 Ca2 0.67392 0.48572 0.13790 0.36000 0.01596 Na3 0.77758 0.72828 0.04320 0.83000 0.02469 Na4 0.27766 0.23226 0.03604 1.00000 0.02821 Na5 0.17900 0.26727 0.13857 0.64000 0.03270 Na6 0.88371 0.77215 -0.06119 1.00000 0.02042 Na7 0.32368 0.25332 0.47543 1.00000 0.01254 Na8 0.53007 0.24815 0.27562 0.90000 0.01437 Na9 0.38295 -0.27238 0.43047 0.91000 0.02453 Na10 0.12781 0.74978 0.17951 1.00000 0.01491 Na11 0.98501 0.27302 0.33573 0.80000 0.02071 Na12 0.48787 0.22765 -0.17178 0.90000 0.02836 Na13 0.08484 0.22981 0.23605 0.66000 0.02420 Na14 0.72461 0.25403 0.07985 0.81000 0.01986 Na15 0.93188 0.24718 -0.11657 0.92000 0.01751 Na16A 0.59083 0.25046 -0.28804 0.35000 0.02450 Na16B 0.67976 0.24262 0.64754 0.53000 0.04950 Al1 0.79342 0.40049 -0.25022 0.75000 0.01107 Fe1_2 0.79342 0.40049 -0.25022 0.25000 0.01107 Al2 0.69418 0.08221 -0.15739 0.90000 0.01052 Fe2_2 0.69418 0.08221 -0.15739 0.10000 0.01052 Al3 0.57235 0.41914 0.52527 1.00000 0.00351 Al4 0.47268 -0.09917 0.11728 0.80000 0.00208 Fe4_2 0.47268 -0.09917 0.11728 0.20000 0.00208 Al5 0.37424 0.59111 0.22120 0.85000 0.00431 Fe5_2 0.37424 0.59111 0.22120 0.15000 0.00431 Al6 0.96999 0.41537 0.12547 0.65000 0.00488 Fe6_2 0.96999 0.41537 0.12547 0.35000 0.00488 Al7 -0.10993 -0.09204 0.14656 0.60000 0.01560 Fe7_2 -0.10993 -0.09204 0.14656 0.40000 0.01560 Al8 0.29549 0.08434 0.24249 0.55000 0.01013 Fe8_2 0.29549 0.08434 0.24249 0.45000 0.01013 P1 0.40451 0.13325 0.14978 1.00000 0.00270 P2 0.70158 0.34239 -0.14610 1.00000 0.00683 P3 0.30326 0.34825 0.25489 1.00000 0.01117 P4 0.60296 0.13651 -0.05385 1.00000 0.00400 P5 0.09267 0.35153 0.45333 1.00000 0.00817 P6 0.38566 0.46182 0.43817 1.00000 0.00596 P7 0.20642 0.13427 0.35023 1.00000 0.00983 P8 0.05772 0.36556 0.01926 1.00000 0.00412 P9 0.26631 0.36545 -0.18397 1.00000 0.00297 P10 0.18281 0.53312 0.13784 1.00000 0.00137 P11 -0.01870 0.53721 0.33417 1.00000 0.00215 P12 0.49317 0.35141 0.05119 1.00000 0.00500 P13 0.86100 0.36353 0.21831 1.00000 0.01234 P14 0.78064 0.46884 0.03980 1.00000 0.00417 P15 0.58530 0.47681 0.23691 1.00000 0.00742 P16 0.56115 0.15930 0.51214 1.00000 0.00521 P17 0.90598 0.35024 -0.33862 1.00000 0.00485 P18 0.35949 0.15185 0.70616 1.00000 0.00834 P19 0.17135 -0.14968 0.41413 1.00000 0.00700 P20 0.45191 0.35655 0.61179 1.00000 0.00828 P21 0.81359 0.14265 -0.24401 1.00000 0.00365 P22 0.28070 0.03746 0.53300 1.00000 0.01142 P23 -0.03808 0.15713 0.11294 1.00000 0.00717 P24 0.99974 0.86526 0.05282 1.00000 0.01038 P25 0.66273 0.36195 0.42251 1.00000 0.00906 P26 0.07963 -0.03521 0.22843 1.00000 0.01205 P27 0.48299 0.03191 0.32811 1.00000 0.00939 P28 0.77105 0.15108 0.31577 1.00000 0.00953 P29 0.87654 0.03654 -0.07156 1.00000 0.00686 P30 0.67863 0.02137 0.12956 1.00000 0.00855 O1 0.21674 -0.03608 0.55823 1.00000 0.00800 O2 0.30747 0.52669 0.45980 1.00000 0.00884 O3 0.55305 0.24152 -0.07716 1.00000 0.00662 O4 0.13792 0.42569 -0.00332 1.00000 0.01560 O5 0.26556 -0.09814 0.39878 1.00000 0.01610 O6 0.02764 0.43360 0.06233 1.00000 0.01349 O7 0.56643 0.34517 0.37922 1.00000 0.00524 O8 0.30991 0.26048 -0.16335 1.00000 0.01285 O9 0.10025 0.25998 0.03795 1.00000 0.01167 O10 0.96005 0.35101 -0.02412 1.00000 0.00439 O11 0.05505 0.09923 0.10029 1.00000 0.01215 O12 0.10441 0.46673 0.15967 1.00000 0.00723 O13 0.95140 0.75988 0.02974 1.00000 0.01015 O14 0.65420 0.10117 0.50142 1.00000 0.01293 O15 0.16566 0.34821 -0.22387 1.00000 0.00663 O16 0.34273 0.41832 -0.21353 1.00000 0.01580 O17 0.74498 0.40956 -0.18626 1.00000 0.00833 O18 0.35094 0.34781 0.57111 1.00000 0.00242 O19 0.52839 0.41795 0.58836 1.00000 0.00889 O20 0.69992 0.53628 0.05839 1.00000 0.01143 O21 0.24399 0.43814 -0.14169 1.00000 0.01137 O22 0.47675 0.16285 0.46343 1.00000 0.01086 O23 0.13444 0.62318 0.10132 1.00000 0.01450 O24 0.78532 0.33406 -0.09730 1.00000 0.01150 O25 0.74106 0.42447 0.40152 1.00000 0.01670 O26 0.93476 0.42518 -0.38113 1.00000 0.00639 O27 0.20255 -0.25660 0.43799 1.00000 0.01348 O28 0.41603 -0.03911 0.35302 1.00000 0.00676 O29 0.62840 0.42879 0.46387 1.00000 0.01291 O30 0.83757 0.40431 0.08445 1.00000 0.01600 O31 0.39359 0.25942 0.72939 1.00000 0.01480 O32 0.59542 0.26980 0.53243 1.00000 0.00873 O33 0.94045 0.41976 0.19318 1.00000 0.01530 O34 0.17881 0.33998 0.50054 1.00000 0.01211 O35 0.05775 0.23797 0.43070 1.00000 0.01720 O36 0.83398 0.07894 -0.29107 1.00000 0.00786 O37 0.35373 0.23522 0.12187 1.00000 0.00944 O38 0.13296 -0.08505 0.45456 1.00000 0.01144 O39 0.08643 -0.15824 0.36562 1.00000 0.00984 O40 0.82687 0.44146 0.25733 1.00000 0.01810 O41 0.38564 0.33355 0.30288 1.00000 0.01540 O42 0.66691 0.22807 -0.16540 1.00000 0.01098 O43 0.76580 0.34054 0.17681 1.00000 0.01007 O44 0.81219 -0.03374 -0.04447 1.00000 0.01054 O45 0.44443 0.09943 0.68411 1.00000 0.00792 O46 0.50033 0.54248 0.25414 1.00000 0.01367 O47 0.15971 0.24161 0.32926 1.00000 0.01223 O48 -0.09081 0.47377 0.36042 1.00000 0.00991 O49 0.86311 0.09522 0.30078 1.00000 0.01570 O50 0.62893 0.41009 0.28331 1.00000 0.01850 O51 0.33591 0.37573 0.40039 1.00000 0.01245 O52 0.60487 -0.05228 0.14905 1.00000 0.01168 O53 0.49222 0.24690 0.62693 1.00000 0.00701 O54 0.44568 0.39669 0.48218 1.00000 0.01333 O55 0.02075 -0.09473 0.18161 1.00000 0.01620 O56 0.72680 0.07864 0.35170 1.00000 0.01830 O57 0.99830 0.33464 -0.29590 1.00000 0.01162 O58 -0.00538 0.26714 0.13345 1.00000 0.01710 O59 0.24299 0.59459 0.18395 1.00000 0.00918 O60 0.92641 0.12551 -0.03418 1.00000 0.00932 O61 0.73557 0.38117 0.00046 1.00000 0.01432 O62 0.33624 0.11596 0.57466 1.00000 0.01071 O63 0.45508 0.24769 0.02116 1.00000 0.01780 O64 0.81893 0.10055 -0.11790 1.00000 0.00770 O65 0.84668 0.54479 0.01315 1.00000 0.01240 O66 0.01658 0.03671 0.25543 1.00000 0.01057 O67 0.80800 0.25312 0.34477 1.00000 0.01258 O68 0.57329 0.32516 0.09826 1.00000 0.01520 O69 0.24755 0.45956 0.11058 1.00000 0.00754 O70 0.44955 0.53859 0.41109 1.00000 0.01040 O71 0.65900 0.55698 0.21859 1.00000 0.00892 O72 -0.07492 0.61498 0.29190 1.00000 0.01350 O73 0.33097 0.08621 0.74854 1.00000 0.01115 O74 0.34429 0.42177 0.21548 1.00000 0.01460 O75 0.42731 0.41867 0.65698 1.00000 0.01288 O76 0.71743 0.10078 0.17361 1.00000 0.00970 O77 0.23472 0.06822 0.30574 1.00000 0.00835 O78 0.04399 0.61567 0.37223 1.00000 0.01322 O79 0.54787 0.39828 0.19414 1.00000 0.02220 O80 0.90513 0.26569 0.24341 1.00000 0.02020 O81 0.13094 0.42505 0.41315 1.00000 0.01287 O82 0.22005 0.11377 0.49369 1.00000 0.01820 O83 0.52108 0.09972 0.55400 1.00000 0.00873 O84 0.26508 0.16070 0.66199 1.00000 0.00867 O85 -0.08032 0.09769 0.15288 1.00000 0.01390 O86 0.12953 -0.12225 0.26584 1.00000 0.00674 O87 0.04835 0.45882 0.30885 1.00000 0.00978 O88 0.43619 0.05660 0.10980 1.00000 0.00436 O89 0.35092 -0.02842 0.50509 1.00000 0.00869 O90 0.16076 0.03474 0.20832 1.00000 0.01193 O91 0.70690 0.25683 0.44061 1.00000 0.01940 O92 -0.12272 0.16204 0.06349 1.00000 0.01157 O93 0.76983 0.25342 -0.26072 1.00000 0.01520 O94 0.42531 0.09673 0.28182 1.00000 0.01164 O95 0.53982 0.42982 0.01535 1.00000 0.00229 O96 0.52061 0.07131 -0.03253 1.00000 0.00336 O97 0.52904 0.11732 0.36690 1.00000 0.00860 O98 -0.00115 0.40579 0.46737 1.00000 0.00596 O99 0.39952 0.40659 0.06559 1.00000 0.00634 O100 0.09993 0.84941 0.09008 1.00000 0.01351 O101 0.69617 0.15663 -0.01354 1.00000 0.01910 O102 0.73065 0.07875 -0.22295 1.00000 0.00779 O103 0.95583 -0.03388 -0.09308 1.00000 0.01104 O104 0.63384 0.06660 -0.09710 1.00000 0.00571 O105 0.60822 0.40277 -0.13401 1.00000 0.01022 O106 0.31936 0.07558 0.17254 1.00000 0.00563 O107 0.12350 0.07310 0.37180 1.00000 0.00918 O108 0.91868 0.92445 0.07651 1.00000 0.00671 O109 0.68989 0.17131 0.26779 1.00000 0.01930 O110 0.91405 0.15518 -0.20477 1.00000 0.01520 O111 0.20808 0.40305 0.26748 1.00000 0.01288 O112 0.49662 0.16456 0.18931 1.00000 0.01660 O113 0.30233 0.14815 0.38997 1.00000 0.01510 O114 0.81511 0.40349 -0.31995 1.00000 0.01420 O115 0.02269 0.93559 0.00856 1.00000 0.01119 O116 0.56112 -0.03936 0.30709 1.00000 0.00565 O117 0.63717 0.08731 0.08159 1.00000 0.01470 O118 0.86856 0.24001 -0.36275 1.00000 0.01258 O119 0.76211 -0.04835 0.11325 1.00000 0.01068 O120 0.26863 0.23497 0.23250 1.00000 0.01720 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 ; 2024-08-07T19:40:18+03:00 ;Changed the following '_atom_site_label' values: the first duplicated label 'Fe1' converted to 'Fe1_1' duplicated label 'Fe1' at index 52 converted to 'Fe1_2' the first duplicated label 'Fe2' converted to 'Fe2_1' duplicated label 'Fe2' at index 54 converted to 'Fe2_2' the first duplicated label 'Fe4' converted to 'Fe4_1' duplicated label 'Fe4' at index 57 converted to 'Fe4_2' the first duplicated label 'Fe5' converted to 'Fe5_1' duplicated label 'Fe5' at index 59 converted to 'Fe5_2' the first duplicated label 'Fe6' converted to 'Fe6_1' duplicated label 'Fe6' at index 61 converted to 'Fe6_2' the first duplicated label 'Fe7' converted to 'Fe7_1' duplicated label 'Fe7' at index 63 converted to 'Fe7_2' the first duplicated label 'Fe8' converted to 'Fe8_1' duplicated label 'Fe8' at index 65 converted to 'Fe8_2' ; loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0018619