Arakiite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070172 Cooper M A, Hawthorne F C The Canadian Mineralogist 37 (1999) 1471-1482 The effect of differences in coordination on ordering of polyvalent cations in close-packed structures: The crystal structure of arakiite and comparison with hematolite CELL PARAMETERS: 14.3700 8.2850 24.3300 90.000 93.530 90.000 SPACE GROUP: Cc ATOM X Y Z OCCUPANCY ISO(B) Zn 0.00000 0.24340 0.00000 0.710 0.671 Mn 0.00000 0.24340 0.00000 0.290 0.671 Mn 0.91370 0.37110 0.12970 1.000 0.932 Mn 0.68360 0.38970 0.12810 1.000 1.026 Mn 0.78710 0.03120 0.12920 1.000 0.940 Fe 0.13050 0.26620 0.12850 1.000 0.695 Mn 0.98950 0.00260 0.22970 1.000 0.719 Mn 0.34380 0.16960 0.23060 1.000 0.782 Mn 0.58300 0.11770 0.22980 1.000 0.813 Mn 0.48160 0.26130 0.34040 0.800 0.805 Mg 0.48160 0.26130 0.34040 0.200 0.805 Mn 0.84860 0.47370 0.42920 0.100 0.987 Mg 0.84860 0.47370 0.42920 0.900 0.987 Mn 0.92170 0.11470 0.42940 0.130 1.050 Mg 0.92170 0.11470 0.42940 0.870 1.050 Mn 0.06070 0.40540 0.43110 0.310 0.624 Mg 0.06070 0.40540 0.43110 0.690 0.624 Mn 0.28020 0.32920 0.43160 0.280 0.695 Mg 0.28020 0.32920 0.43160 0.720 0.695 Mn 0.13050 0.03830 0.42780 0.150 0.576 Mg 0.13050 0.03830 0.42780 0.850 0.576 Fe 0.70470 0.18590 0.43070 0.260 0.750 Al 0.70470 0.18590 0.43070 0.740 0.750 As 0.14640 0.26240 0.30840 1.000 0.608 As 0.80510 0.26390 0.22820 1.000 0.742 As 0.45950 0.26390 0.10910 1.000 0.592 O 0.88700 0.15600 0.18930 1.000 0.987 O 0.70500 0.19000 0.18840 1.000 0.916 O 0.81200 0.44400 0.18890 1.000 1.232 O 0.03500 0.21600 0.28660 1.000 1.350 O 0.17300 0.45300 0.28650 1.000 1.279 O 0.22500 0.12600 0.28540 1.000 1.161 O 0.15400 0.25900 0.38030 1.000 0.750 O 0.40800 0.09200 0.08480 1.000 1.200 O 0.56900 0.27700 0.08630 1.000 1.145 O 0.46600 0.26100 0.17910 1.000 0.979 O 0.39500 0.42600 0.08530 1.000 1.184 OH 0.00900 0.21900 0.08230 1.000 0.521 OH 0.62600 0.31800 0.47720 1.000 0.845 OH 0.39700 0.41500 0.47920 1.000 0.971 OH 0.46600 0.02900 0.48030 1.000 1.287 OH 0.10700 0.06500 0.17780 1.000 0.908 OH 0.04800 0.39600 0.17830 1.000 1.216 OH 0.24500 0.32200 0.17880 1.000 0.869 OH 0.15800 0.45700 0.08290 1.000 0.908 OH 0.20400 0.11200 0.08210 1.000 1.003 OH 0.72300 0.38500 0.38810 1.000 1.145 OH 0.79000 0.05400 0.38900 1.000 1.137 OH 0.59400 0.11600 0.38360 1.000 1.050 OH 0.82100 0.25500 0.47220 1.000 1.129 OH 0.18600 0.48600 0.47260 1.000 0.963 OH 0.36200 0.18100 0.38270 1.000 1.011 OH 0.93800 0.33000 0.38820 1.000 0.624 OH 0.25600 0.11100 0.47140 1.000 1.366 OH 0.04400 0.18400 0.47140 1.000 0.734 OH 0.50800 0.49000 0.37980 1.000 1.074 OH 0.46200 0.07000 0.27810 1.000 1.019 OH 0.38600 0.38200 0.27780 1.000 0.932 OH 0.58300 0.33700 0.27730 1.000 1.184 OH 0.79300 0.26200 0.08600 1.000 0.750 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 13 +/- 7 +/- 22 MAX. ABS. INTENSITY / VOLUME**2: 8.180353231 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.28 100.00 12.1419 0 0 2 12.34 7.17 7.1714 2 0 0 12.76 7.93 6.9385 -1 1 1 12.97 5.57 6.8233 1 1 1 13.95 2.26 6.3483 -2 0 2 14.59 64.02 6.0710 0 0 4 14.73 13.46 6.0147 2 0 2 16.26 15.43 5.4529 -1 1 3 16.76 24.84 5.2887 1 1 3 18.56 21.35 4.7810 -2 0 4 19.73 3.59 4.4990 2 0 4 21.45 36.23 4.1425 0 2 0 21.46 1.14 4.1409 3 1 0 21.58 40.34 4.1186 -3 1 1 21.76 2.28 4.0835 0 2 1 21.78 12.46 4.0806 -1 1 5 21.96 45.79 4.0473 0 0 6 21.97 19.33 4.0464 3 1 1 22.31 6.65 3.9847 -3 1 2 22.42 25.01 3.9655 1 1 5 22.68 3.27 3.9206 0 2 2 23.06 9.33 3.8569 3 1 2 23.61 2.16 3.7689 -3 1 3 24.13 12.48 3.6877 0 2 3 24.58 1.67 3.6214 -2 0 6 24.82 2.80 3.5871 2 2 0 24.83 1.10 3.5857 4 0 0 25.38 11.76 3.5091 -3 1 4 25.46 2.99 3.4979 -4 0 2 25.68 10.95 3.4692 -2 2 2 25.94 12.93 3.4353 2 0 6 26.04 8.91 3.4218 0 2 4 26.12 21.87 3.4116 2 2 2 26.35 6.47 3.3828 4 0 2 26.70 12.45 3.3390 3 1 4 27.51 1.17 3.2427 2 2 3 27.55 30.18 3.2375 -3 1 5 28.11 15.56 3.1742 -4 0 4 28.23 33.13 3.1615 -1 1 7 28.32 18.84 3.1518 0 2 5 28.51 21.72 3.1308 -2 2 4 28.93 17.66 3.0861 1 1 7 29.07 24.69 3.0712 3 1 5 29.31 28.63 3.0474 2 2 4 29.43 13.14 3.0355 0 0 8 29.71 20.40 3.0074 4 0 4 30.04 10.14 2.9748 -3 1 6 30.89 4.15 2.8949 0 2 6 31.28 8.57 2.8593 -2 0 8 31.73 9.69 2.8202 3 1 6 32.32 19.38 2.7699 -4 0 6 32.74 5.88 2.7356 2 0 8 32.78 1.64 2.7319 -3 1 7 32.85 17.51 2.7265 -2 2 6 33.03 2.38 2.7119 1 3 0 33.05 7.13 2.7107 5 1 0 33.08 8.02 2.7083 -4 2 1 33.20 5.14 2.6986 -1 3 1 33.43 3.43 2.6806 4 2 1 33.45 2.80 2.6789 -5 1 2 33.48 6.67 2.6768 5 1 1 33.53 8.66 2.6726 -4 2 2 33.70 6.41 2.6597 0 2 7 33.78 15.68 2.6532 -1 3 2 33.90 25.29 2.6443 2 2 6 33.96 1.26 2.6401 1 3 2 34.22 7.79 2.6201 4 2 2 34.27 8.33 2.6166 -5 1 3 34.31 4.06 2.6134 5 1 2 34.39 1.92 2.6076 -4 2 3 34.42 3.19 2.6055 4 0 6 34.60 3.70 2.5921 3 1 7 34.77 17.33 2.5805 -1 3 3 35.02 4.85 2.5624 1 3 3 35.17 1.91 2.5515 -1 1 9 35.53 18.49 2.5265 5 1 3 35.63 17.80 2.5195 -4 2 4 35.73 5.46 2.5129 -3 1 8 35.92 3.06 2.5002 1 1 9 36.12 6.13 2.4869 -1 3 4 36.44 3.08 2.4654 1 3 4 36.70 4.83 2.4485 0 2 8 36.94 11.84 2.4337 4 2 4 37.02 9.30 2.4284 0 0 10 37.03 11.74 2.4278 -5 1 5 37.10 22.13 2.4232 5 1 4 37.22 26.17 2.4156 -4 2 5 37.61 1.05 2.3914 3 3 0 37.63 7.33 2.3905 6 0 0 37.67 2.85 2.3882 3 1 8 37.68 13.87 2.3870 -3 3 1 37.81 15.28 2.3796 -1 3 5 37.91 3.52 2.3733 -6 0 2 37.92 7.26 2.3727 3 3 1 38.20 11.60 2.3561 1 3 5 38.25 9.17 2.3532 -2 2 8 38.79 2.46 2.3217 4 2 5 38.85 1.23 2.3179 -3 1 9 38.90 3.57 2.3154 -5 1 6 38.98 4.52 2.3105 5 1 5 39.12 3.61 2.3026 -4 2 6 39.63 2.14 2.2744 3 3 3 39.80 3.74 2.2651 -1 3 6 40.08 2.61 2.2495 4 0 8 40.25 5.10 2.2409 1 3 6 40.88 1.89 2.2074 3 1 9 40.92 1.94 2.2055 4 2 6 41.05 1.38 2.1989 -5 1 7 41.14 1.67 2.1940 5 1 6 41.30 1.55 2.1861 -4 2 7 41.44 4.27 2.1790 6 0 4 41.58 7.37 2.1721 -3 3 5 42.05 5.94 2.1487 -1 3 7 42.55 2.92 2.1246 1 3 7 42.65 4.66 2.1197 3 3 5 42.73 2.23 2.1161 -6 0 6 43.18 3.97 2.0950 0 2 10 43.30 7.87 2.0895 4 2 7 43.44 7.45 2.0830 -5 1 8 43.55 7.92 2.0781 5 1 7 43.70 3.44 2.0712 0 4 0 43.72 7.72 2.0705 -4 2 8 43.72 5.78 2.0705 6 2 0 44.40 2.82 2.0403 -2 2 10 44.54 10.70 2.0341 -1 3 8 44.79 1.11 2.0237 0 0 12 45.09 8.58 2.0107 1 3 8 45.52 3.85 1.9927 -3 1 11 45.53 1.76 1.9921 -7 1 1 45.59 1.22 1.9899 2 4 0 45.76 1.22 1.9828 2 2 10 45.84 1.78 1.9797 -2 0 12 46.18 5.15 1.9658 5 1 8 46.32 1.86 1.9603 0 4 4 46.35 1.36 1.9589 -7 1 3 46.36 3.92 1.9586 -4 2 9 46.36 1.48 1.9584 2 4 2 46.44 1.70 1.9555 4 0 10 46.57 1.23 1.9501 5 3 2 46.80 2.51 1.9412 3 3 7 46.91 1.77 1.9369 -6 0 8 47.13 4.08 1.9285 6 2 4 47.23 1.55 1.9245 -7 1 4 47.43 1.85 1.9170 2 0 12 47.48 1.28 1.9149 -5 3 4 47.71 1.24 1.9063 3 1 11 47.73 1.95 1.9054 7 1 3 47.74 1.39 1.9052 0 4 5 47.83 2.26 1.9017 1 3 9 47.86 2.75 1.9006 -2 4 4 48.30 4.06 1.8845 -6 2 6 48.38 1.11 1.8814 2 4 4 48.71 7.88 1.8694 4 2 9 48.71 2.16 1.8692 -5 3 5 48.77 1.37 1.8671 5 3 4 48.88 7.54 1.8634 -5 1 10 49.04 1.00 1.8576 7 1 4 50.00 2.78 1.8242 6 0 8 50.08 3.84 1.8214 -1 1 13 50.13 2.44 1.8196 -1 3 10 50.19 4.79 1.8176 -3 3 9 50.30 1.66 1.8141 5 3 5 50.76 3.12 1.7987 1 3 10 50.89 2.17 1.7943 1 1 13 50.91 2.58 1.7935 4 4 0 51.03 1.71 1.7896 -8 0 2 51.14 4.61 1.7862 -2 2 12 51.52 3.61 1.7738 2 4 6 51.58 2.62 1.7718 -7 1 7 51.69 2.23 1.7684 4 2 10 51.75 2.98 1.7664 4 4 2 51.86 3.34 1.7629 3 3 9 51.87 1.79 1.7627 -5 1 11 52.00 7.24 1.7586 5 1 10 52.00 1.69 1.7585 -6 0 10 52.08 1.10 1.7560 5 3 6 52.13 2.32 1.7546 -6 2 8 52.20 8.88 1.7523 -4 2 11 52.31 2.33 1.7489 -8 0 4 52.78 1.16 1.7346 0 0 14 53.19 5.88 1.7219 -1 3 11 53.34 3.30 1.7177 4 0 12 53.56 2.46 1.7109 0 4 8 53.74 1.35 1.7058 4 4 4 53.84 1.65 1.7029 0 2 13 53.85 2.15 1.7024 1 3 11 54.11 3.21 1.6949 5 3 7 54.54 2.66 1.6827 7 1 7 54.72 2.81 1.6774 -2 4 8 54.84 2.26 1.6741 4 2 11 55.00 1.06 1.6695 6 2 8 55.03 2.37 1.6688 -5 1 12 55.16 4.53 1.6650 5 1 11 55.37 3.87 1.6591 -4 2 12 55.39 1.72 1.6588 -4 4 6 55.58 2.54 1.6534 6 0 10 55.66 1.48 1.6513 2 4 8 55.75 1.62 1.6488 -7 1 9 55.80 4.76 1.6476 -3 3 11 55.85 1.50 1.6461 1 5 0 56.02 1.95 1.6415 -7 3 2 56.25 2.10 1.6354 8 2 1 56.27 1.11 1.6350 -5 3 9 56.35 1.57 1.6327 -1 5 2 56.41 1.80 1.6312 -3 1 14 56.42 6.51 1.6310 -1 3 12 56.52 2.12 1.6283 -7 3 3 56.90 2.49 1.6183 8 2 2 57.01 2.77 1.6153 -1 5 3 57.11 3.92 1.6129 1 3 12 57.28 1.34 1.6084 -7 3 4 57.49 4.44 1.6031 8 0 6 57.59 1.30 1.6006 -4 0 14 57.70 3.33 1.5978 3 3 11 57.72 1.41 1.5972 7 3 3 57.81 1.20 1.5949 8 2 3 57.86 1.60 1.5937 -6 0 12 57.94 1.55 1.5915 -1 5 4 58.14 14.91 1.5867 4 2 12 58.17 1.30 1.5859 1 5 4 58.31 1.91 1.5825 -7 3 5 58.34 14.88 1.5817 -5 1 13 58.38 3.33 1.5808 -2 2 14 58.48 2.69 1.5782 5 1 12 58.58 1.60 1.5759 0 4 10 58.70 1.96 1.5728 -4 2 13 58.80 1.66 1.5703 3 1 14 58.86 1.58 1.5689 1 1 15 58.91 25.14 1.5678 -9 1 1 58.97 5.66 1.5662 -6 4 1 58.99 3.29 1.5659 8 2 4 59.00 7.68 1.5656 3 5 0 59.01 6.40 1.5654 -4 4 8 59.01 18.31 1.5654 6 4 0 59.03 3.24 1.5649 9 1 0 59.05 14.13 1.5644 -3 5 1 59.06 2.69 1.5641 -9 1 2 59.13 3.00 1.5623 -1 5 5 59.21 4.43 1.5605 -6 4 2 59.22 5.60 1.5604 3 5 1 59.31 1.87 1.5581 6 4 1 59.37 2.20 1.5568 -3 5 2 59.41 1.06 1.5557 9 1 1 59.42 2.90 1.5556 1 5 5 59.43 4.05 1.5552 -8 2 6 59.71 1.19 1.5486 -6 4 3 59.79 2.39 1.5468 -1 3 13 59.95 1.78 1.5431 2 2 14 59.95 1.88 1.5430 -3 5 3 60.16 1.36 1.5381 -9 1 4 60.27 1.52 1.5356 6 2 10 60.27 2.66 1.5356 7 3 5 60.45 1.50 1.5314 3 5 3 60.48 1.64 1.5308 -6 4 4 60.51 8.99 1.5301 1 3 13 60.58 1.15 1.5285 -1 5 6 60.71 1.81 1.5255 6 4 3 60.79 1.46 1.5237 4 4 8 60.80 1.11 1.5235 -3 5 4 60.91 2.14 1.5210 1 5 6 61.05 2.51 1.5177 0 0 16 61.13 3.98 1.5161 -7 3 7 61.46 1.03 1.5087 3 5 4 61.95 3.31 1.4980 5 1 13 62.08 2.68 1.4950 8 2 6 62.18 3.11 1.4930 -4 2 14 62.26 1.57 1.4912 -1 5 7 62.69 2.10 1.4820 -8 2 8 62.72 1.08 1.4814 3 5 5 63.74 1.54 1.4600 -9 1 7 63.79 2.70 1.4591 7 3 7 64.06 1.15 1.4536 1 3 14 64.29 1.14 1.4489 -6 4 7 66.33 1.86 1.4093 -1 1 17 67.22 1.55 1.3928 1 1 17 67.27 1.14 1.3918 -5 3 13 67.33 1.69 1.3907 -9 1 9 67.76 3.91 1.3830 1 3 15 67.78 2.11 1.3826 2 2 16 67.80 2.02 1.3823 -9 3 1 68.55 1.36 1.3690 6 4 8 68.93 2.59 1.3623 4 2 15 69.15 2.10 1.3584 -5 1 16 69.31 1.22 1.3557 -10 2 2 69.32 1.07 1.3556 8 4 0 69.56 1.12 1.3514 -4 2 16 69.84 1.03 1.3467 -9 3 5 69.86 1.29 1.3464 0 6 4 70.21 1.39 1.3406 -6 4 10 70.22 1.06 1.3403 8 4 2 70.28 1.43 1.3394 -10 2 4 70.81 1.32 1.3307 9 3 4 70.92 1.01 1.3288 -10 0 8 70.96 1.21 1.3282 -9 3 6 71.50 2.28 1.3195 9 1 9 71.80 1.97 1.3148 -9 1 11 71.99 1.53 1.3117 5 5 7 72.61 1.40 1.3021 2 6 5 72.82 1.69 1.2988 4 2 16 73.06 1.41 1.2952 -5 1 17 73.25 1.74 1.2922 6 4 10 73.44 1.83 1.2894 -3 5 11 74.35 1.12 1.2758 -2 2 18 75.23 1.15 1.2631 -6 4 12 75.81 1.25 1.2549 4 6 4 76.65 1.10 1.2431 8 4 7 76.85 1.04 1.2404 -10 2 9 76.93 1.03 1.2393 -1 5 13 77.57 1.54 1.2307 1 5 13 77.71 1.70 1.2289 -8 2 14 78.83 3.90 1.2142 0 0 20 79.51 1.09 1.2055 7 3 13 82.55 1.12 1.1687 -10 4 4 84.49 1.27 1.1467 10 4 4 85.33 1.31 1.1376 5 3 17 85.80 1.80 1.1326 -2 6 12 86.77 1.10 1.1223 -12 2 6 86.95 1.40 1.1204 2 6 12 88.71 1.12 1.1027 8 4 12 89.30 2.50 1.0970 10 2 12 89.56 1.86 1.0945 -4 4 18 89.71 1.75 1.0931 -8 4 14 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.