#------------------------------------------------------------------------------ #$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $ #$Revision: 176465 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/50/9015039.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_9015039 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: green 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 'Al6.56 Ca2.44 Fe12 Mg0.44 Mn12.2 Na15.13 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 101.582 _cell_angle_gamma 90 _cell_length_a 13.4517 _cell_length_b 12.5266 _cell_length_c 26.6765 _cell_volume 4403.571 _database_code_amcsd 0018618 _exptl_crystal_density_diffrn 3.637 _cod_original_formula_sum 'Mn12.2 Fe12 Al6.56 Mg.44 Ca2.44 P30 Na15.13 O120' _cod_database_code 9015039 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 0.00900 0.00960 0.01420 -0.00080 0.00140 0.00080 Mn2 0.01440 0.00920 0.00560 -0.00090 0.00180 0.00090 Mn3 0.01010 0.00590 0.00950 0.00140 0.00080 0.00070 Mn4 0.01860 0.01280 0.03190 -0.00080 0.01110 -0.00100 Mn5 0.00300 0.00430 0.02220 -0.00080 0.00640 0.00070 Mn6 0.00840 0.01150 0.00910 0.00000 0.00140 0.00050 Mn7 0.01020 0.00510 0.01820 -0.00170 0.00780 -0.00270 Mn8 0.01000 0.01040 0.02360 0.00000 0.00590 -0.00050 Mn9 0.01150 0.00970 0.00950 0.00130 0.00120 -0.00170 Mn10 0.01010 0.00940 0.00400 -0.00170 0.00200 -0.00090 Fe1 0.00720 0.00540 0.00530 0.00120 0.00190 0.00130 Fe2 0.00860 0.00560 0.00960 -0.00030 0.00100 0.00010 Fe3 0.00820 0.00800 0.00850 0.00320 0.00010 -0.00170 Fe4 0.00950 0.01580 0.00700 -0.00090 -0.00070 -0.00010 Fe5 0.00850 0.00600 0.00940 -0.00010 0.00380 0.00100 Fe6 0.01160 0.00980 0.01130 -0.00180 0.00100 -0.00180 Fe7 0.00960 0.00860 0.01020 0.00270 0.00200 -0.00120 Fe8 0.00980 0.00950 0.00830 -0.00020 0.00260 0.00250 FeX1 0.00980 0.00690 0.00950 -0.00090 0.00290 -0.00150 AlX1 0.00980 0.00690 0.00950 -0.00090 0.00290 -0.00150 MgX1 0.00980 0.00690 0.00950 -0.00090 0.00290 -0.00150 FeX2 0.00730 0.00870 0.00710 -0.00140 -0.00110 -0.00160 MgX2 0.00730 0.00870 0.00710 -0.00140 -0.00110 -0.00160 MnM1 0.01560 0.01220 0.01330 -0.00200 0.00150 0.00100 FeM1 0.01560 0.01220 0.01330 -0.00200 0.00150 0.00100 FeM2 0.00430 0.00950 0.00310 0.00110 0.00150 -0.00200 MnM2 0.00430 0.00950 0.00310 0.00110 0.00150 -0.00200 MnY1 0.01280 0.01100 0.04310 -0.00370 0.01420 -0.00700 CaY1 0.01280 0.01100 0.04310 -0.00370 0.01420 -0.00700 CaZ1 0.00880 0.00710 0.01250 -0.00040 0.00070 0.00300 CaZ1 0.00880 0.00710 0.01250 -0.00040 0.00070 0.00300 CaZ2 0.01690 0.01350 0.00850 -0.00060 0.00260 -0.00090 MnZ2 0.01690 0.01350 0.00850 -0.00060 0.00260 -0.00090 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 0.27507 0.48754 0.53463 1.00000 0.01100 Mn2 0.08521 0.51473 0.23568 1.00000 0.00980 Mn3 0.38701 0.01272 0.43005 1.00000 0.00860 Mn4 0.04125 0.25301 -0.20979 1.00000 0.02030 Mn5 0.22275 0.24635 0.57565 1.00000 0.00930 Mn6 0.87662 0.48637 -0.06323 1.00000 0.00970 Mn7 0.43438 0.24765 0.38375 1.00000 0.01050 Mn8 0.82869 0.25261 -0.01776 1.00000 0.01440 Mn9 0.17913 -0.01368 0.13076 1.00000 0.01040 Mn10 -0.01129 -0.01214 0.33218 1.00000 0.00770 Fe1 0.19871 0.39896 0.34672 1.00000 0.00590 Fe2 0.59775 0.39878 -0.05414 1.00000 0.00810 Fe3 0.99429 0.60248 0.04841 1.00000 0.00850 Fe4 0.49414 0.09107 0.04032 1.00000 0.01110 Fe5 0.77060 0.40985 0.32664 1.00000 0.00770 Fe6 0.06581 0.10090 0.02103 1.00000 0.01110 Fe7 0.26967 0.10208 -0.18088 1.00000 0.00950 Fe8 0.66696 -0.10120 -0.07847 1.00000 0.00910 FeX1 0.17085 0.58558 0.42249 0.67000 0.00860 AlX1 0.17085 0.58558 0.42249 0.21000 0.00860 MgX1 0.17085 0.58558 0.42249 0.12000 0.00860 FeX2 0.09331 0.08534 0.44465 0.68000 0.00810 MgX2 0.09331 0.08534 0.44465 0.32000 0.00810 MnM1 0.40036 0.39500 0.14503 0.50000 0.01390 FeM1 0.40036 0.39500 0.14503 0.50000 0.01390 FeM2 0.86433 0.10538 0.22203 0.50000 0.00550 MnM2 0.86433 0.10538 0.22203 0.50000 0.00550 MnY1 0.63196 0.25018 0.18278 0.36000 0.02110 CaY1 0.63196 0.25018 0.18278 0.64000 0.02110 CaZ1 0.48574 0.48313 0.33333 0.28000 0.00970 CaZ1 0.48574 0.48313 0.33333 0.72000 0.00970 CaZ2 0.77802 0.01716 0.03361 0.16000 0.01300 MnZ2 0.77802 0.01716 0.03361 0.84000 0.01300 Al1 0.79378 0.40085 -0.24963 0.79000 0.00910 Fe1 0.79378 0.40085 -0.24963 0.21000 0.00910 Al2 0.69337 0.08254 -0.15735 0.93000 0.01110 Fe2 0.69337 0.08254 -0.15735 0.07000 0.01110 Al3 0.57167 0.41841 0.52499 0.99000 0.00330 Fe3 0.57167 0.41841 0.52499 0.01000 0.00330 Al4 0.47177 -0.09752 0.11731 0.84000 0.00380 Fe4 0.47177 -0.09752 0.11731 0.16000 0.00380 Al5 0.37517 0.59176 0.22079 0.89000 0.00530 Fe5 0.37517 0.59176 0.22079 0.11000 0.00530 Al6 0.96963 0.41774 0.12540 0.68000 0.00280 Fe6 0.96963 0.41774 0.12540 0.32000 0.00280 Al7 -0.11089 -0.09417 0.14659 0.71000 0.01580 Fe7 -0.11089 -0.09417 0.14659 0.29000 0.01580 Al8 0.29588 0.08395 0.24195 0.52000 0.01270 Fe8 0.29588 0.08395 0.24195 0.48000 0.01270 P1 0.40209 0.13488 0.14892 1.00000 0.00300 P2 0.70153 0.34258 -0.14612 1.00000 0.00660 P3 0.30164 0.34793 0.25316 1.00000 0.00910 P4 0.60162 0.13727 -0.05494 1.00000 0.00630 P5 0.09175 0.35266 0.45270 1.00000 0.00630 P6 0.38732 0.46137 0.43812 1.00000 0.00620 P7 0.20519 0.13444 0.34885 1.00000 0.00620 P8 0.05946 0.36547 0.01903 1.00000 0.00820 P9 0.26781 0.36553 -0.18399 1.00000 0.00700 P10 0.18424 0.53436 0.13790 1.00000 0.00730 P11 -0.01674 0.53784 0.33383 1.00000 0.00710 P12 0.49305 0.35253 0.05063 1.00000 0.00750 P13 0.86212 0.36354 0.21862 1.00000 0.01270 P14 0.78071 0.46791 0.03942 1.00000 0.00810 P15 0.58616 0.47773 0.23731 1.00000 0.01120 P16 0.56239 0.15909 0.51283 1.00000 0.00650 P17 0.90474 0.35027 -0.33908 1.00000 0.00660 P18 0.36003 0.15004 0.70594 1.00000 0.00940 P19 0.17276 -0.14959 0.41438 1.00000 0.00990 P20 0.45212 0.35515 0.61159 1.00000 0.01000 P21 0.81270 0.14356 -0.24362 1.00000 0.00400 P22 0.28217 0.03770 0.53366 1.00000 0.00790 P23 -0.03645 0.15884 0.11323 1.00000 0.01080 P24 0.99742 0.86386 0.05301 1.00000 0.00870 P25 0.66298 0.36209 0.42220 1.00000 0.00780 P26 0.07951 -0.03460 0.22874 1.00000 0.00660 P27 0.48318 0.03183 0.32755 1.00000 0.00590 P28 0.77030 0.14964 0.31600 1.00000 0.00690 P29 0.87667 0.03750 -0.07163 1.00000 0.00800 P30 0.67915 0.02383 0.12999 1.00000 0.00480 Na1 0.58711 0.01517 0.22905 0.72000 0.00530 Ca1 0.58711 0.01517 0.22905 0.28000 0.00530 Na2 0.67265 0.48283 0.13788 0.64000 0.01040 Ca2 0.67265 0.48283 0.13788 0.36000 0.01040 Na3 0.77830 0.72650 0.04229 1.00000 0.02430 Na4 0.28000 0.22880 0.03146 1.00000 0.02890 Na5 0.18230 0.26890 0.13214 1.00000 0.02790 Na6 0.88290 0.77430 -0.06103 1.00000 0.02380 Na7 0.32117 0.25320 0.47428 1.00000 0.01230 Na8 0.52955 0.24800 0.27670 0.93000 0.01250 Na9 0.38200 -0.27510 0.42969 0.99000 0.01830 Na10 0.12660 0.75100 0.17767 1.00000 0.01230 Na11 0.98430 0.27450 0.33739 0.93000 0.01630 Na12 0.48740 0.22750 -0.17186 1.00000 0.02560 Na13 0.08440 0.22860 0.23757 0.99000 0.02120 Na14 0.72405 0.25340 0.07897 1.00000 0.01700 Na15 0.93330 0.24640 -0.11579 0.93000 0.01560 Na16A 0.58690 0.25840 -0.28310 0.45000 0.02700 Na16B 0.67680 0.24550 0.65410 0.55000 0.03700 O1 0.21570 -0.03690 0.55875 1.00000 0.00910 O2 0.30820 0.52810 0.45960 1.00000 0.00460 O3 0.55260 0.24230 -0.07616 1.00000 0.00810 O4 0.14190 0.42560 -0.00312 1.00000 0.01560 O5 0.26720 -0.09470 0.39937 1.00000 0.01420 O6 0.03070 0.43150 0.06254 1.00000 0.01700 O7 0.56750 0.34560 0.37889 1.00000 0.00920 O8 0.31260 0.25920 -0.16320 1.00000 0.01120 O9 0.10370 0.25920 0.03920 1.00000 0.01000 O10 0.96260 0.35130 -0.02450 1.00000 0.00650 O11 0.05750 0.09760 0.10099 1.00000 0.01560 O12 0.10410 0.46600 0.15834 1.00000 0.01200 O13 0.94860 0.75980 0.03040 1.00000 0.01060 O14 0.65780 0.09920 0.50275 1.00000 0.01050 O15 0.16710 0.34730 -0.22442 1.00000 0.00320 O16 0.34480 0.41720 -0.21388 1.00000 0.01290 O17 0.74420 0.40560 -0.18626 1.00000 0.01210 O18 0.35270 0.34660 0.57063 1.00000 0.00500 O19 0.53210 0.41580 0.58863 1.00000 0.00680 O20 0.70020 0.53880 0.05777 1.00000 0.01170 O21 0.24430 0.43580 -0.14177 1.00000 0.01390 O22 0.47820 0.16180 0.46357 1.00000 0.00850 O23 0.13470 0.62200 0.10101 1.00000 0.01600 O24 0.78610 0.33330 -0.09712 1.00000 0.01330 O25 0.74410 0.42430 0.40206 1.00000 0.01350 O26 0.93380 0.42260 -0.38092 1.00000 0.01070 O27 0.20780 -0.25670 0.43725 1.00000 0.01280 O28 0.41600 -0.03990 0.35359 1.00000 0.00570 O29 0.63070 0.42980 0.46454 1.00000 0.01090 O30 0.83770 0.40210 0.08442 1.00000 0.01480 O31 0.39770 0.25750 0.72980 1.00000 0.01370 O32 0.59810 0.26960 0.53140 1.00000 0.00690 O33 0.94340 0.41990 0.19349 1.00000 0.01520 O34 0.17580 0.33830 0.50052 1.00000 0.01320 O35 0.05740 0.24120 0.42920 1.00000 0.01790 O36 0.83530 0.08080 -0.28988 1.00000 0.01350 O37 0.35200 0.23570 0.12195 1.00000 0.00900 O38 0.13400 -0.08580 0.45503 1.00000 0.01310 O39 0.08510 -0.15690 0.36618 1.00000 0.00970 O40 0.82930 0.44060 0.25769 1.00000 0.01850 O41 0.38660 0.33060 0.30186 1.00000 0.01520 O42 0.66660 0.22860 -0.16624 1.00000 0.01300 O43 0.76890 0.33740 0.17650 1.00000 0.01070 O44 0.81350 -0.03570 -0.04471 1.00000 0.00920 O45 0.44440 0.09710 0.68327 1.00000 0.00840 O46 0.50090 0.54390 0.25249 1.00000 0.01120 O47 0.15780 0.24070 0.32789 1.00000 0.01150 O48 -0.08840 0.47440 0.36085 1.00000 0.00750 O49 0.86450 0.09410 0.30139 1.00000 0.01100 O50 0.62880 0.40810 0.28293 1.00000 0.01890 O51 0.33780 0.37510 0.39965 1.00000 0.01320 O52 0.60460 -0.05260 0.14860 1.00000 0.00770 O53 0.49290 0.24490 0.62732 1.00000 0.00910 O54 0.44780 0.39500 0.48267 1.00000 0.01130 O55 0.01910 -0.09510 0.18236 1.00000 0.01090 O56 0.72730 0.07400 0.35189 1.00000 0.01650 O57 0.99930 0.33460 -0.29549 1.00000 0.01560 O58 0.00160 0.27120 0.13359 1.00000 0.01730 O59 0.24380 0.59630 0.18380 1.00000 0.01800 O60 0.92630 0.12560 -0.03436 1.00000 0.01010 O61 0.73350 0.38060 0.00169 1.00000 0.01450 O62 0.33760 0.11470 0.57543 1.00000 0.01020 O63 0.45490 0.25040 0.02053 1.00000 0.01250 O64 0.81870 0.10260 -0.11683 1.00000 0.01090 O65 0.84670 0.54050 0.01414 1.00000 0.01410 O66 0.01640 0.03900 0.25565 1.00000 0.00720 O67 0.80900 0.25090 0.34555 1.00000 0.01330 O68 0.57270 0.32340 0.09851 1.00000 0.01630 O69 0.24750 0.46040 0.11107 1.00000 0.01360 O70 0.45220 0.53460 0.41105 1.00000 0.01480 O71 0.65980 0.55570 0.21891 1.00000 0.01310 O72 -0.07510 0.61440 0.29081 1.00000 0.01570 O73 0.33140 0.08320 0.74857 1.00000 0.01300 O74 0.34500 0.41890 0.21420 1.00000 0.01340 O75 0.43150 0.41800 0.65766 1.00000 0.00960 O76 0.71700 0.10380 0.17244 1.00000 0.00900 O77 0.23640 0.06750 0.30558 1.00000 0.00680 O78 0.04550 0.61910 0.36917 1.00000 0.01410 O79 0.54920 0.40190 0.19203 1.00000 0.01890 O80 0.91050 0.26580 0.24579 1.00000 0.01700 O81 0.12990 0.42400 0.41313 1.00000 0.01270 O82 0.22080 0.11470 0.49404 1.00000 0.01800 O83 0.52010 0.09740 0.55388 1.00000 0.00710 O84 0.26650 0.16230 0.66292 1.00000 0.00710 O85 -0.07650 0.10280 0.15428 1.00000 0.01860 O86 0.12880 -0.12200 0.26605 1.00000 0.00770 O87 0.04680 0.46100 0.30830 1.00000 0.01120 O88 0.43820 0.05810 0.11045 1.00000 0.00370 O89 0.35060 -0.02750 0.50570 1.00000 0.01240 O90 0.15750 0.03240 0.20642 1.00000 0.00970 O91 0.70820 0.25690 0.44322 1.00000 0.01590 O92 -0.12120 0.16440 0.06483 1.00000 0.01130 O93 0.76920 0.25410 -0.26036 1.00000 0.01330 O94 0.42760 0.09460 0.28069 1.00000 0.01330 O95 0.54060 0.42940 0.01605 1.00000 0.00550 O96 0.52180 0.07140 -0.03358 1.00000 0.00550 O97 0.52840 0.11850 0.36695 1.00000 0.00960 O98 -0.00010 0.40530 0.46792 1.00000 0.00810 O99 0.40270 0.40790 0.06671 1.00000 0.00960 O100 0.09790 0.84630 0.09005 1.00000 0.01800 O101 0.69670 0.15810 -0.01362 1.00000 0.01290 O102 0.73180 0.08020 -0.22270 1.00000 0.01160 O103 0.95310 -0.02960 -0.09350 1.00000 0.01810 O104 0.63490 0.06940 -0.09713 1.00000 0.00770 O105 0.61040 0.40170 -0.13406 1.00000 0.01140 O106 0.31830 0.07720 0.17134 1.00000 0.01120 O107 0.12410 0.07360 0.36999 1.00000 0.01170 O108 0.91770 0.92370 0.07648 1.00000 0.01390 O109 0.68670 0.16970 0.26900 1.00000 0.01220 O110 0.91470 0.15510 -0.20436 1.00000 0.01380 O111 0.20920 0.40180 0.26655 1.00000 0.00840 O112 0.49510 0.16670 0.18886 1.00000 0.01380 O113 0.30190 0.15080 0.38952 1.00000 0.01160 O114 0.81580 0.40440 -0.32021 1.00000 0.01290 O115 0.01830 0.93650 0.00970 1.00000 0.01170 O116 0.56020 -0.03840 0.30651 1.00000 0.00650 O117 0.63840 0.08740 0.08163 1.00000 0.01310 O118 0.86620 0.24170 -0.36300 1.00000 0.01810 O119 0.76320 -0.04430 0.11237 1.00000 0.01690 O120 0.26560 0.23890 0.23025 1.00000 0.02130