Arakiite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060812 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: 14.3600 8.2730 24.2800 90.000 93.520 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: 8.214531686 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.30 100.00 12.1171 0 0 2 12.35 7.19 7.1665 2 0 0 12.78 7.94 6.9291 -1 1 1 12.99 5.58 6.8144 1 1 1 13.97 2.27 6.3413 -2 0 2 14.62 63.97 6.0585 0 0 4 14.74 13.49 6.0088 2 0 2 16.28 15.44 5.4439 -1 1 3 16.79 24.86 5.2805 1 1 3 18.59 21.35 4.7735 -2 0 4 19.76 3.59 4.4927 2 0 4 21.48 1.14 4.1373 3 1 0 21.48 36.25 4.1365 0 2 0 21.60 40.41 4.1147 -3 1 1 21.80 2.28 4.0775 0 2 1 21.82 12.46 4.0730 -1 1 5 21.99 19.36 4.0428 3 1 1 22.01 45.73 4.0390 0 0 6 22.33 6.66 3.9806 -3 1 2 22.46 25.00 3.9586 1 1 5 22.72 3.27 3.9147 0 2 2 23.08 9.35 3.8532 3 1 2 23.63 2.16 3.7645 -3 1 3 24.17 12.48 3.6819 0 2 3 24.63 1.67 3.6149 -2 0 6 24.85 1.11 3.5832 4 0 0 24.85 2.80 3.5825 2 2 0 25.42 11.77 3.5045 -3 1 4 25.49 3.00 3.4950 -4 0 2 25.71 10.95 3.4646 -2 2 2 25.98 12.93 3.4297 2 0 6 26.08 8.90 3.4162 0 2 4 26.15 21.88 3.4072 2 2 2 26.37 6.48 3.3802 4 0 2 26.73 12.46 3.3351 3 1 4 27.54 1.17 3.2383 2 2 3 27.59 30.19 3.2328 -3 1 5 28.14 15.57 3.1707 -4 0 4 28.28 33.09 3.1554 -1 1 7 28.37 18.83 3.1464 0 2 5 28.55 21.72 3.1261 -2 2 4 28.99 17.64 3.0804 1 1 7 29.11 24.70 3.0673 3 1 5 29.35 28.63 3.0431 2 2 4 29.49 13.12 3.0293 0 0 8 29.74 20.43 3.0044 4 0 4 30.09 10.14 2.9702 -3 1 6 30.94 4.15 2.8899 0 2 6 31.35 8.56 2.8538 -2 0 8 31.77 9.69 2.8163 3 1 6 32.37 19.39 2.7661 -4 0 6 32.80 5.87 2.7308 2 0 8 32.84 1.64 2.7274 -3 1 7 32.91 17.50 2.7220 -2 2 6 33.07 7.15 2.7086 5 1 0 33.08 2.38 2.7080 1 3 0 33.11 8.03 2.7055 -4 2 1 33.25 5.14 2.6947 -1 3 1 33.46 3.43 2.6779 4 2 1 33.48 2.81 2.6766 -5 1 2 33.50 6.68 2.6748 5 1 1 33.57 8.67 2.6697 -4 2 2 33.76 6.40 2.6549 0 2 7 33.83 15.68 2.6494 -1 3 2 33.95 25.28 2.6402 2 2 6 34.01 1.26 2.6363 1 3 2 34.26 7.80 2.6174 4 2 2 34.30 8.35 2.6142 -5 1 3 34.34 4.07 2.6113 5 1 2 34.43 1.93 2.6046 -4 2 3 34.46 3.19 2.6023 4 0 6 34.66 3.70 2.5882 3 1 7 34.82 17.33 2.5766 -1 3 3 35.07 4.85 2.5586 1 3 3 35.24 1.90 2.5464 -1 1 9 35.56 18.52 2.5243 5 1 3 35.68 17.80 2.5165 -4 2 4 35.80 5.45 2.5086 -3 1 8 35.99 3.05 2.4955 1 1 9 36.18 6.12 2.4830 -1 3 4 36.50 3.08 2.4617 1 3 4 36.77 4.82 2.4440 0 2 8 36.98 11.84 2.4309 4 2 4 37.07 11.74 2.4251 -5 1 5 37.10 9.29 2.4234 0 0 10 37.14 22.15 2.4210 5 1 4 37.27 26.16 2.4124 -4 2 5 37.65 7.35 2.3888 6 0 0 37.66 1.05 2.3884 3 3 0 37.73 2.85 2.3845 3 1 8 37.73 13.88 2.3840 -3 3 1 37.87 15.26 2.3758 -1 3 5 37.94 3.52 2.3715 -6 0 2 37.97 7.26 2.3698 3 3 1 38.26 11.59 2.3524 1 3 5 38.32 9.16 2.3490 -2 2 8 38.84 2.46 2.3189 4 2 5 38.93 1.22 2.3137 -3 1 9 38.95 3.57 2.3125 -5 1 6 39.02 4.53 2.3081 5 1 5 39.18 3.61 2.2994 -4 2 6 39.68 2.14 2.2715 3 3 3 39.86 3.73 2.2614 -1 3 6 40.14 2.61 2.2464 4 0 8 40.31 5.09 2.2373 1 3 6 40.95 1.88 2.2039 3 1 9 40.97 1.94 2.2027 4 2 6 41.10 1.38 2.1960 -5 1 7 41.19 1.67 2.1915 5 1 6 41.36 1.55 2.1829 -4 2 7 41.48 4.27 2.1772 6 0 4 41.64 7.36 2.1689 -3 3 5 42.13 5.93 2.1451 -1 3 7 42.63 2.91 2.1211 1 3 7 42.72 4.66 2.1168 3 3 5 42.78 2.23 2.1138 -6 0 6 43.27 3.96 2.0910 0 2 10 43.36 7.86 2.0867 4 2 7 43.51 7.45 2.0800 -5 1 8 43.61 7.92 2.0756 5 1 7 43.76 5.79 2.0686 6 2 0 43.77 3.44 2.0682 0 4 0 43.79 7.71 2.0673 -4 2 8 44.49 2.82 2.0365 -2 2 10 44.62 10.68 2.0306 -1 3 8 44.88 1.11 2.0195 0 0 12 45.17 8.56 2.0074 1 3 8 45.57 1.76 1.9906 -7 1 1 45.61 3.84 1.9890 -3 1 11 45.65 1.22 1.9871 2 4 0 45.85 1.22 1.9793 2 2 10 45.93 1.77 1.9757 -2 0 12 46.24 5.15 1.9634 5 1 8 46.39 1.85 1.9573 0 4 4 46.39 1.36 1.9573 -7 1 3 46.43 1.48 1.9556 2 4 2 46.44 3.91 1.9554 -4 2 9 46.51 1.69 1.9526 4 0 10 46.63 1.23 1.9480 5 3 2 46.87 2.50 1.9383 3 3 7 46.97 1.77 1.9344 -6 0 8 47.17 4.09 1.9266 6 2 4 47.27 1.55 1.9228 -7 1 4 47.52 1.84 1.9134 2 0 12 47.54 1.28 1.9126 -5 3 4 47.77 1.96 1.9039 7 1 3 47.79 1.23 1.9031 3 1 11 47.81 1.39 1.9023 0 4 5 47.92 2.25 1.8984 1 3 9 47.94 2.75 1.8978 -2 4 4 48.36 4.07 1.8823 -6 2 6 48.45 1.11 1.8787 2 4 4 48.78 2.16 1.8669 -5 3 5 48.78 7.87 1.8667 4 2 9 48.83 1.37 1.8650 5 3 4 48.96 7.53 1.8605 -5 1 10 49.08 1.01 1.8561 7 1 4 50.06 2.78 1.8222 6 0 8 50.19 3.83 1.8178 -1 1 13 50.23 2.44 1.8164 -1 3 10 50.28 4.78 1.8146 -3 3 9 50.36 1.66 1.8119 5 3 5 50.85 3.11 1.7956 1 3 10 50.98 2.58 1.7913 4 4 0 51.00 2.17 1.7908 1 1 13 51.07 1.71 1.7883 -8 0 2 51.24 4.60 1.7828 -2 2 12 51.60 3.60 1.7711 2 4 6 51.64 2.62 1.7699 -7 1 7 51.77 2.22 1.7657 4 2 10 51.82 2.97 1.7642 4 4 2 51.95 3.33 1.7602 3 3 9 51.96 1.79 1.7598 -5 1 11 52.08 7.23 1.7561 5 1 10 52.08 1.69 1.7560 -6 0 10 52.15 1.10 1.7539 5 3 6 52.20 2.32 1.7523 -6 2 8 52.30 8.86 1.7493 -4 2 11 52.36 2.33 1.7475 -8 0 4 52.89 1.16 1.7310 0 0 14 53.30 5.86 1.7188 -1 3 11 53.43 3.29 1.7149 4 0 12 53.66 2.46 1.7081 0 4 8 53.81 1.35 1.7036 4 4 4 53.95 1.65 1.6996 0 2 13 53.96 2.15 1.6994 1 3 11 54.19 3.21 1.6927 5 3 7 54.59 2.67 1.6810 7 1 7 54.82 2.81 1.6747 -2 4 8 54.93 2.26 1.6715 4 2 11 55.07 1.06 1.6675 6 2 8 55.13 2.37 1.6660 -5 1 12 55.25 4.52 1.6626 5 1 11 55.47 1.72 1.6564 -4 4 6 55.48 3.86 1.6562 -4 2 12 55.66 2.54 1.6513 6 0 10 55.75 1.48 1.6487 2 4 8 55.83 1.62 1.6467 -7 1 9 55.90 4.75 1.6447 -3 3 11 55.94 1.50 1.6437 1 5 0 56.08 1.95 1.6398 -7 3 2 56.30 2.10 1.6341 8 2 1 56.36 1.11 1.6326 -5 3 9 56.44 1.56 1.6303 -1 5 2 56.53 1.79 1.6280 -3 1 14 56.53 6.49 1.6280 -1 3 12 56.58 2.12 1.6267 -7 3 3 56.95 2.49 1.6170 8 2 2 57.11 2.76 1.6129 -1 5 3 57.22 3.90 1.6100 1 3 12 57.35 1.34 1.6067 -7 3 4 57.54 4.44 1.6017 8 0 6 57.71 1.29 1.5976 -4 0 14 57.78 1.41 1.5956 7 3 3 57.80 3.32 1.5952 3 3 11 57.86 1.20 1.5936 8 2 3 57.96 1.60 1.5912 -6 0 12 58.04 1.55 1.5892 -1 5 4 58.24 14.87 1.5841 4 2 12 58.27 1.30 1.5835 1 5 4 58.38 1.91 1.5807 -7 3 5 58.45 14.84 1.5790 -5 1 13 58.50 3.32 1.5777 -2 2 14 58.58 2.69 1.5758 5 1 12 58.69 1.59 1.5732 0 4 10 58.82 1.95 1.5700 -4 2 13 58.92 1.65 1.5675 3 1 14 58.95 25.18 1.5667 -9 1 1 58.99 1.58 1.5658 1 1 15 59.04 3.29 1.5645 8 2 4 59.05 5.66 1.5644 -6 4 1 59.07 3.24 1.5638 9 1 0 59.08 18.30 1.5636 6 4 0 59.09 7.67 1.5635 3 5 0 59.10 6.39 1.5630 -4 4 8 59.11 2.69 1.5630 -9 1 2 59.14 14.11 1.5623 -3 5 1 59.23 3.00 1.5600 -1 5 5 59.28 4.43 1.5587 -6 4 2 59.30 5.59 1.5582 3 5 1 59.38 1.86 1.5564 6 4 1 59.46 2.20 1.5546 -3 5 2 59.46 1.06 1.5546 9 1 1 59.50 4.05 1.5536 -8 2 6 59.51 2.89 1.5533 1 5 5 59.79 1.19 1.5468 -6 4 3 59.91 2.39 1.5439 -1 3 13 60.04 1.87 1.5408 -3 5 3 60.07 1.78 1.5402 2 2 14 60.22 1.36 1.5368 -9 1 4 60.34 2.66 1.5340 7 3 5 60.35 1.51 1.5336 6 2 10 60.54 1.50 1.5293 3 5 3 60.56 1.64 1.5290 -6 4 4 60.63 8.96 1.5273 1 3 13 60.68 1.15 1.5262 -1 5 6 60.79 1.81 1.5237 6 4 3 60.88 1.46 1.5216 4 4 8 60.89 1.11 1.5213 -3 5 4 61.01 2.14 1.5187 1 5 6 61.19 2.51 1.5146 0 0 16 61.21 3.98 1.5142 -7 3 7 61.55 1.02 1.5066 3 5 4 62.05 3.31 1.4956 5 1 13 62.15 2.68 1.4936 8 2 6 62.30 3.10 1.4903 -4 2 14 62.37 1.56 1.4889 -1 5 7 62.77 2.10 1.4803 -8 2 8 62.82 1.08 1.4793 3 5 5 63.82 1.54 1.4586 -9 1 7 63.87 2.70 1.4574 7 3 7 64.19 1.14 1.4509 1 3 14 64.39 1.14 1.4470 -6 4 7 66.48 1.86 1.4064 -1 1 17 67.37 1.54 1.3900 1 1 17 67.40 1.14 1.3895 -5 3 13 67.41 1.69 1.3892 -9 1 9 67.87 2.03 1.3810 -9 3 1 67.90 3.89 1.3804 1 3 15 67.92 2.11 1.3800 2 2 16 68.65 1.36 1.3672 6 4 8 69.06 2.58 1.3600 4 2 15 69.30 2.09 1.3559 -5 1 16 69.38 1.22 1.3546 -10 2 2 69.40 1.07 1.3542 8 4 0 69.71 1.11 1.3489 -4 2 16 69.92 1.03 1.3454 -9 3 5 69.98 1.29 1.3445 0 6 4 70.31 1.06 1.3390 8 4 2 70.33 1.38 1.3386 -6 4 10 70.34 1.43 1.3383 -10 2 4 70.88 1.32 1.3295 9 3 4 71.00 1.01 1.3275 -10 0 8 71.04 1.21 1.3269 -9 3 6 71.58 2.29 1.3182 9 1 9 71.90 1.97 1.3131 -9 1 11 72.10 1.52 1.3099 5 5 7 72.73 1.40 1.3002 2 6 5 72.97 1.69 1.2966 4 2 16 73.21 1.41 1.2928 -5 1 17 73.37 1.73 1.2905 6 4 10 73.58 1.82 1.2873 -3 5 11 74.53 1.12 1.2732 -2 2 18 75.37 1.14 1.2611 -6 4 12 75.93 1.25 1.2532 4 6 4 76.75 1.10 1.2417 8 4 7 76.95 1.04 1.2391 -10 2 9 77.09 1.03 1.2372 -1 5 13 77.73 1.53 1.2286 1 5 13 77.84 1.69 1.2271 -8 2 14 79.02 3.88 1.2117 0 0 20 79.64 1.09 1.2039 7 3 13 82.65 1.13 1.1675 -10 4 4 84.59 1.27 1.1456 10 4 4 85.50 1.31 1.1357 5 3 17 85.97 1.80 1.1307 -2 6 12 86.86 1.10 1.1214 -12 2 6 87.13 1.40 1.1186 2 6 12 88.85 1.12 1.1013 8 4 12 89.42 2.51 1.0958 10 2 12 89.77 1.86 1.0925 -4 4 18 89.87 1.75 1.0914 -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.