Manitobaite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130259 Tait K T, Ercit T S, Abdu Y A, Cerny P, Hawthorne F C The Canadian Mineralogist 49 (2011) 1221-1242 The crystal structure and crystal chemistry of manitobaite, ideally (Na16_)Mn2+25Al8(PO4)30, from Cross Lake, Manitoba Note: brown sample Locality: Cross Lake, Manitoba, Canada _database_code_amcsd 0018619 CELL PARAMETERS: 13.4450 12.5071 26.5789 90.000 101.000 90.000 SPACE GROUP: Pc ATOM X Y Z OCCUPANCY ISO(B) Mn 0.27529 0.48839 0.53518 1.000 0.879 Mn 0.08467 0.51101 0.23588 1.000 0.291 Mn 0.38849 0.01317 0.42983 1.000 0.426 Mn 0.03936 0.25383 -0.21216 1.000 1.512 Mn 0.22374 0.24721 0.57739 1.000 0.807 Mn 0.87586 0.48721 -0.06304 1.000 1.057 Mn 0.43490 0.24867 0.38159 1.000 1.045 Mn 0.82974 0.25278 -0.01663 1.000 1.103 Mn 0.18001 -0.01133 0.13111 1.000 1.411 Mn -0.01078 -0.01178 0.33187 1.000 0.565 Fe 0.19853 0.39835 0.34668 1.000 0.729 Fe 0.59746 0.39758 -0.05448 1.000 0.895 Fe 0.99296 0.60353 0.04861 1.000 0.526 Fe 0.49437 0.09127 0.04105 1.000 0.853 Fe 0.77059 0.40964 0.32656 1.000 0.481 Fe 0.06606 1.10258 0.02095 1.000 0.564 Fe 0.27039 0.10331 -0.18101 1.000 0.842 Fe 0.66752 -0.10181 -0.07924 1.000 0.388 Fe 0.17105 0.58596 0.42339 0.700 0.690 Al 0.17105 0.58596 0.42339 0.300 0.690 Fe 0.09331 0.08517 0.44509 0.620 0.499 Al 0.09331 0.08517 0.44509 0.380 0.499 Mn 0.39856 0.39316 0.14518 0.500 1.128 Fe 0.39856 0.39316 0.14518 0.500 1.128 Fe 0.86606 0.10735 0.22174 0.500 0.463 Mn 0.86606 0.10735 0.22174 0.500 0.463 Ca 0.62967 0.25097 0.17730 0.660 1.578 Mn 0.62967 0.25097 0.17730 0.340 1.578 Ca 0.48728 0.48431 0.33329 0.160 0.684 Mn 0.48728 0.48431 0.33329 0.840 0.684 Ca 0.77782 0.01746 0.03333 0.270 1.177 Mn 0.77782 0.01746 0.03333 0.730 1.177 Na 0.59115 0.01595 0.22921 0.610 0.591 Ca 0.59115 0.01595 0.22921 0.390 0.591 Na 0.67392 0.48572 0.13790 0.640 1.260 Ca 0.67392 0.48572 0.13790 0.360 1.260 Na 0.77758 0.72828 0.04320 0.830 1.949 Na 0.27766 0.23226 0.03604 1.000 2.227 Na 0.17900 0.26727 0.13857 0.640 2.582 Na 0.88371 0.77215 -0.06119 1.000 1.612 Na 0.32368 0.25332 0.47543 1.000 0.990 Na 0.53007 0.24815 0.27562 0.900 1.135 Na 0.38295 -0.27238 0.43047 0.910 1.937 Na 0.12781 0.74978 0.17951 1.000 1.177 Na 0.98501 0.27302 0.33573 0.800 1.635 Na 0.48787 0.22765 -0.17178 0.900 2.239 Na 0.08484 0.22981 0.23605 0.660 1.911 Na 0.72461 0.25403 0.07985 0.810 1.568 Na 0.93188 0.24718 -0.11657 0.920 1.383 Na 0.59083 0.25046 -0.28804 0.350 1.934 Na 0.67976 0.24262 0.64754 0.530 3.908 Al 0.79342 0.40049 -0.25022 0.750 0.874 Fe 0.79342 0.40049 -0.25022 0.250 0.874 Al 0.69418 0.08221 -0.15739 0.900 0.831 Fe 0.69418 0.08221 -0.15739 0.100 0.831 Al 0.57235 0.41914 0.52527 1.000 0.277 Al 0.47268 -0.09917 0.11728 0.800 0.164 Fe 0.47268 -0.09917 0.11728 0.200 0.164 Al 0.37424 0.59111 0.22120 0.850 0.340 Fe 0.37424 0.59111 0.22120 0.150 0.340 Al 0.96999 0.41537 0.12547 0.650 0.385 Fe 0.96999 0.41537 0.12547 0.350 0.385 Al -0.10993 -0.09204 0.14656 0.600 1.232 Fe -0.10993 -0.09204 0.14656 0.400 1.232 Al 0.29549 0.08434 0.24249 0.550 0.800 Fe 0.29549 0.08434 0.24249 0.450 0.800 P 0.40451 0.13325 0.14978 1.000 0.213 P 0.70158 0.34239 -0.14610 1.000 0.539 P 0.30326 0.34825 0.25489 1.000 0.882 P 0.60296 0.13651 -0.05385 1.000 0.316 P 0.09267 0.35153 0.45333 1.000 0.645 P 0.38566 0.46182 0.43817 1.000 0.471 P 0.20642 0.13427 0.35023 1.000 0.776 P 0.05772 0.36556 0.01926 1.000 0.325 P 0.26631 0.36545 -0.18397 1.000 0.235 P 0.18281 0.53312 0.13784 1.000 0.108 P -0.01870 0.53721 0.33417 1.000 0.170 P 0.49317 0.35141 0.05119 1.000 0.395 P 0.86100 0.36353 0.21831 1.000 0.974 P 0.78064 0.46884 0.03980 1.000 0.329 P 0.58530 0.47681 0.23691 1.000 0.586 P 0.56115 0.15930 0.51214 1.000 0.411 P 0.90598 0.35024 -0.33862 1.000 0.383 P 0.35949 0.15185 0.70616 1.000 0.659 P 0.17135 -0.14968 0.41413 1.000 0.553 P 0.45191 0.35655 0.61179 1.000 0.654 P 0.81359 0.14265 -0.24401 1.000 0.288 P 0.28070 0.03746 0.53300 1.000 0.902 P -0.03808 0.15713 0.11294 1.000 0.566 P 0.99974 0.86526 0.05282 1.000 0.820 P 0.66273 0.36195 0.42251 1.000 0.715 P 0.07963 -0.03521 0.22843 1.000 0.951 P 0.48299 0.03191 0.32811 1.000 0.741 P 0.77105 0.15108 0.31577 1.000 0.752 P 0.87654 0.03654 -0.07156 1.000 0.542 P 0.67863 0.02137 0.12956 1.000 0.675 O 0.21674 -0.03608 0.55823 1.000 0.632 O 0.30747 0.52669 0.45980 1.000 0.698 O 0.55305 0.24152 -0.07716 1.000 0.523 O 0.13792 0.42569 -0.00332 1.000 1.232 O 0.26556 -0.09814 0.39878 1.000 1.271 O 0.02764 0.43360 0.06233 1.000 1.065 O 0.56643 0.34517 0.37922 1.000 0.414 O 0.30991 0.26048 -0.16335 1.000 1.015 O 0.10025 0.25998 0.03795 1.000 0.921 O 0.96005 0.35101 -0.02412 1.000 0.347 O 0.05505 0.09923 0.10029 1.000 0.959 O 0.10441 0.46673 0.15967 1.000 0.571 O 0.95140 0.75988 0.02974 1.000 0.801 O 0.65420 0.10117 0.50142 1.000 1.021 O 0.16566 0.34821 -0.22387 1.000 0.523 O 0.34273 0.41832 -0.21353 1.000 1.248 O 0.74498 0.40956 -0.18626 1.000 0.658 O 0.35094 0.34781 0.57111 1.000 0.191 O 0.52839 0.41795 0.58836 1.000 0.702 O 0.69992 0.53628 0.05839 1.000 0.902 O 0.24399 0.43814 -0.14169 1.000 0.898 O 0.47675 0.16285 0.46343 1.000 0.857 O 0.13444 0.62318 0.10132 1.000 1.145 O 0.78532 0.33406 -0.09730 1.000 0.908 O 0.74106 0.42447 0.40152 1.000 1.319 O 0.93476 0.42518 -0.38113 1.000 0.505 O 0.20255 -0.25660 0.43799 1.000 1.064 O 0.41603 -0.03911 0.35302 1.000 0.534 O 0.62840 0.42879 0.46387 1.000 1.019 O 0.83757 0.40431 0.08445 1.000 1.263 O 0.39359 0.25942 0.72939 1.000 1.169 O 0.59542 0.26980 0.53243 1.000 0.689 O 0.94045 0.41976 0.19318 1.000 1.208 O 0.17881 0.33998 0.50054 1.000 0.956 O 0.05775 0.23797 0.43070 1.000 1.358 O 0.83398 0.07894 -0.29107 1.000 0.621 O 0.35373 0.23522 0.12187 1.000 0.745 O 0.13296 -0.08505 0.45456 1.000 0.903 O 0.08643 -0.15824 0.36562 1.000 0.777 O 0.82687 0.44146 0.25733 1.000 1.429 O 0.38564 0.33355 0.30288 1.000 1.216 O 0.66691 0.22807 -0.16540 1.000 0.867 O 0.76580 0.34054 0.17681 1.000 0.795 O 0.81219 -0.03374 -0.04447 1.000 0.832 O 0.44443 0.09943 0.68411 1.000 0.625 O 0.50033 0.54248 0.25414 1.000 1.079 O 0.15971 0.24161 0.32926 1.000 0.966 O -0.09081 0.47377 0.36042 1.000 0.782 O 0.86311 0.09522 0.30078 1.000 1.240 O 0.62893 0.41009 0.28331 1.000 1.461 O 0.33591 0.37573 0.40039 1.000 0.983 O 0.60487 -0.05228 0.14905 1.000 0.922 O 0.49222 0.24690 0.62693 1.000 0.553 O 0.44568 0.39669 0.48218 1.000 1.052 O 0.02075 -0.09473 0.18161 1.000 1.279 O 0.72680 0.07864 0.35170 1.000 1.445 O 0.99830 0.33464 -0.29590 1.000 0.917 O -0.00538 0.26714 0.13345 1.000 1.350 O 0.24299 0.59459 0.18395 1.000 0.725 O 0.92641 0.12551 -0.03418 1.000 0.736 O 0.73557 0.38117 0.00046 1.000 1.131 O 0.33624 0.11596 0.57466 1.000 0.846 O 0.45508 0.24769 0.02116 1.000 1.405 O 0.81893 0.10055 -0.11790 1.000 0.608 O 0.84668 0.54479 0.01315 1.000 0.979 O 0.01658 0.03671 0.25543 1.000 0.835 O 0.80800 0.25312 0.34477 1.000 0.993 O 0.57329 0.32516 0.09826 1.000 1.200 O 0.24755 0.45956 0.11058 1.000 0.595 O 0.44955 0.53859 0.41109 1.000 0.821 O 0.65900 0.55698 0.21859 1.000 0.704 O -0.07492 0.61498 0.29190 1.000 1.066 O 0.33097 0.08621 0.74854 1.000 0.880 O 0.34429 0.42177 0.21548 1.000 1.153 O 0.42731 0.41867 0.65698 1.000 1.017 O 0.71743 0.10078 0.17361 1.000 0.766 O 0.23472 0.06822 0.30574 1.000 0.659 O 0.04399 0.61567 0.37223 1.000 1.044 O 0.54787 0.39828 0.19414 1.000 1.753 O 0.90513 0.26569 0.24341 1.000 1.595 O 0.13094 0.42505 0.41315 1.000 1.016 O 0.22005 0.11377 0.49369 1.000 1.437 O 0.52108 0.09972 0.55400 1.000 0.689 O 0.26508 0.16070 0.66199 1.000 0.685 O -0.08032 0.09769 0.15288 1.000 1.098 O 0.12953 -0.12225 0.26584 1.000 0.532 O 0.04835 0.45882 0.30885 1.000 0.772 O 0.43619 0.05660 0.10980 1.000 0.344 O 0.35092 -0.02842 0.50509 1.000 0.686 O 0.16076 0.03474 0.20832 1.000 0.942 O 0.70690 0.25683 0.44061 1.000 1.532 O -0.12272 0.16204 0.06349 1.000 0.914 O 0.76983 0.25342 -0.26072 1.000 1.200 O 0.42531 0.09673 0.28182 1.000 0.919 O 0.53982 0.42982 0.01535 1.000 0.181 O 0.52061 0.07131 -0.03253 1.000 0.265 O 0.52904 0.11732 0.36690 1.000 0.679 O -0.00115 0.40579 0.46737 1.000 0.471 O 0.39952 0.40659 0.06559 1.000 0.501 O 0.09993 0.84941 0.09008 1.000 1.067 O 0.69617 0.15663 -0.01354 1.000 1.508 O 0.73065 0.07875 -0.22295 1.000 0.615 O 0.95583 -0.03388 -0.09308 1.000 0.872 O 0.63384 0.06660 -0.09710 1.000 0.451 O 0.60822 0.40277 -0.13401 1.000 0.807 O 0.31936 0.07558 0.17254 1.000 0.445 O 0.12350 0.07310 0.37180 1.000 0.725 O 0.91868 0.92445 0.07651 1.000 0.530 O 0.68989 0.17131 0.26779 1.000 1.524 O 0.91405 0.15518 -0.20477 1.000 1.200 O 0.20808 0.40305 0.26748 1.000 1.017 O 0.49662 0.16456 0.18931 1.000 1.311 O 0.30233 0.14815 0.38997 1.000 1.192 O 0.81511 0.40349 -0.31995 1.000 1.121 O 0.02269 0.93559 0.00856 1.000 0.884 O 0.56112 -0.03936 0.30709 1.000 0.446 O 0.63717 0.08731 0.08159 1.000 1.161 O 0.86856 0.24001 -0.36275 1.000 0.993 O 0.76211 -0.04835 0.11325 1.000 0.843 O 0.26863 0.23497 0.23250 1.000 1.358 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 12 +/- 11 +/- 23 MAX. ABS. INTENSITY / VOLUME**2: 12.77466881 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 6.70 3.93 13.1980 1 0 0 6.78 5.68 13.0453 0 0 2 10.40 1.76 8.5022 1 0 2 10.73 15.20 8.2448 1 1 1 13.95 6.04 6.3484 -1 0 4 14.16 33.15 6.2536 0 2 0 15.55 1.91 5.6980 -2 1 2 16.17 13.34 5.4822 2 0 2 16.81 3.09 5.2757 -2 1 3 18.42 2.05 4.8158 0 1 5 19.93 3.17 4.4551 -1 2 4 20.85 1.74 4.2599 -2 2 3 21.27 4.85 4.1780 -3 1 2 21.56 3.88 4.1224 2 2 2 22.19 1.33 4.0065 0 2 5 25.39 29.00 3.5081 3 1 3 25.56 3.33 3.4848 -1 3 4 26.30 2.75 3.3889 -2 3 3 26.87 1.27 3.3178 1 2 6 27.53 1.16 3.2396 -4 1 1 28.55 1.22 3.1268 0 4 0 29.18 26.71 3.0604 -3 1 7 29.41 7.53 3.0369 -3 3 2 29.71 1.30 3.0069 1 4 1 30.73 12.68 2.9094 -4 0 6 31.13 35.71 2.8730 -1 1 9 31.35 3.69 2.8535 1 3 6 31.61 15.19 2.8305 -2 2 8 31.76 1.37 2.8177 -3 2 7 32.51 16.82 2.7543 -2 4 3 32.58 3.85 2.7483 3 3 3 32.67 46.74 2.7411 4 0 4 32.98 100.00 2.7161 2 4 2 33.41 2.96 2.6821 0 4 5 33.99 10.76 2.6379 -4 2 6 34.37 10.97 2.6091 0 0 10 34.73 1.79 2.5827 5 1 0 35.12 2.48 2.5551 -3 4 2 35.68 29.76 2.5165 -3 3 7 35.77 7.00 2.5105 4 2 4 35.80 19.25 2.5083 -5 1 5 37.35 8.46 2.4079 0 2 10 38.69 4.87 2.3273 -1 5 4 40.45 2.41 2.2302 5 3 0 41.38 6.88 2.1818 -5 3 5 41.82 7.77 2.1599 5 1 5 43.31 1.17 2.0890 -6 2 4 43.37 18.51 2.0865 -3 1 12 43.41 4.03 2.0845 0 6 0 43.86 8.87 2.0642 3 5 3 43.93 1.49 2.0612 4 4 4 44.23 1.38 2.0478 1 6 1 45.27 1.17 2.0033 0 4 10 45.65 9.77 1.9872 1 3 11 46.31 2.20 1.9604 -3 5 7 46.40 2.32 1.9570 2 0 12 46.61 5.45 1.9484 2 6 2 46.81 6.09 1.9408 5 3 5 47.65 1.67 1.9084 -1 5 9 48.23 1.84 1.8870 -3 3 12 48.39 1.05 1.8810 2 3 11 48.76 5.34 1.8677 2 2 12 50.25 5.18 1.8157 5 5 0 50.47 1.28 1.8082 -6 4 4 50.76 6.60 1.7987 7 1 2 51.04 1.68 1.7892 -5 5 5 51.98 2.92 1.7592 -4 4 11 52.47 12.08 1.7440 -7 3 3 52.52 6.66 1.7424 -2 6 8 53.26 5.03 1.7199 -1 7 4 54.12 1.17 1.6945 -4 6 6 54.23 1.82 1.6914 3 1 13 54.52 2.17 1.6830 4 4 9 54.78 1.62 1.6758 0 2 15 55.12 1.39 1.6661 7 3 2 55.38 8.70 1.6589 2 4 12 55.75 1.22 1.6490 5 5 5 56.00 1.98 1.6422 -7 3 8 56.80 1.83 1.6208 -4 5 11 56.84 4.12 1.6198 -8 2 2 57.00 2.68 1.6156 -3 5 12 57.41 1.23 1.6052 3 7 3 57.95 5.30 1.5914 -5 5 10 58.48 11.06 1.5782 -6 0 14 58.50 14.18 1.5777 6 4 6 58.60 1.53 1.5754 -8 2 7 58.84 1.13 1.5695 1 1 16 59.09 1.82 1.5634 0 8 0 59.47 3.06 1.5542 7 1 7 60.43 2.20 1.5320 -3 1 17 60.58 7.49 1.5285 -1 7 9 61.04 1.08 1.5180 -1 8 4 61.13 2.03 1.5160 -7 1 13 61.35 2.79 1.5110 -1 5 14 61.41 4.04 1.5098 -2 8 3 61.65 6.14 1.5044 4 0 14 61.96 1.58 1.4976 0 8 5 62.80 3.19 1.4796 5 7 0 62.83 1.05 1.4791 1 3 16 62.98 1.25 1.4760 -2 0 18 63.24 1.71 1.4704 7 5 2 63.27 2.99 1.4698 -9 1 1 63.44 2.89 1.4663 7 3 7 63.49 6.24 1.4652 -5 7 5 63.61 4.34 1.4627 4 2 14 64.54 1.49 1.4439 -8 4 7 65.41 3.14 1.4268 2 6 12 65.92 2.00 1.4170 -4 8 1 66.01 6.26 1.4152 -4 4 16 66.87 1.37 1.3992 2 2 17 67.52 1.02 1.3873 2 8 7 67.64 2.18 1.3852 5 7 5 68.00 1.14 1.3786 1 9 1 68.46 2.57 1.3705 8 0 8 68.76 1.18 1.3652 -3 7 12 69.18 1.21 1.3580 4 8 4 69.62 3.87 1.3505 -5 7 10 70.46 1.34 1.3365 6 4 11 71.54 5.15 1.3189 -8 4 12 71.87 1.09 1.3136 -3 5 17 72.72 2.97 1.3003 -1 7 14 74.05 6.25 1.2802 -10 0 10 77.55 1.43 1.2310 4 8 9 78.59 1.73 1.2173 -1 5 19 79.17 1.06 1.2098 1 1 21 79.63 1.55 1.2039 0 4 20 80.62 1.71 1.1917 -5 7 15 82.11 1.19 1.1738 5 9 5 82.70 1.33 1.1669 1 3 21 84.85 2.17 1.1427 11 3 1 85.12 2.31 1.1398 -9 7 1 86.60 1.84 1.1241 6 4 16 88.85 1.19 1.1014 -3 11 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.