Allactite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R150120 Moore P B American Mineralogist 53 (1968) 733-741 Crystal chemistry of the basic manganese arsenate minerals: II. The crystal structure of allactite _database_code_amcsd 0000169 CELL PARAMETERS: 11.0405 12.2695 5.5172 90.000 114.301 90.000 SPACE GROUP: P2_1/a ATOM X Y Z OCCUPANCY ISO(B) Mn 0.00000 0.00000 0.00000 1.000 1.300 Mn 0.21010 0.18010 -0.06040 1.000 0.950 Mn -0.00670 0.43080 0.74040 1.000 0.820 Mn -0.00010 0.28930 0.25160 1.000 1.020 As -0.20790 0.07940 0.32620 1.000 0.180 OH 0.11520 0.30650 0.67330 1.000 1.070 O -0.12190 0.57170 0.82560 1.000 0.560 OH 0.09380 0.15540 0.17260 1.000 1.460 O -0.16600 0.20170 0.25250 1.000 1.470 OH -0.11530 0.43730 0.31160 1.000 1.360 OH 0.12570 0.68310 0.17440 1.000 0.920 O -0.14140 -0.01870 0.21310 1.000 0.930 O 0.33800 0.42590 0.66010 1.000 1.360 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 11 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 17.02922413 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.37 8.06 7.7804 1 1 0 14.44 5.35 6.1347 0 2 0 16.93 8.09 5.2380 1 2 0 17.63 1.40 5.0311 2 0 0 17.64 10.78 5.0284 0 0 1 17.69 17.65 5.0124 -1 1 1 19.07 21.54 4.6528 0 1 1 19.14 4.04 4.6363 -2 0 1 20.48 1.57 4.3370 -2 1 1 21.72 13.13 4.0917 -1 2 1 22.87 4.89 3.8889 0 2 1 23.48 10.72 3.7888 1 3 0 23.93 50.21 3.7181 1 1 1 24.06 18.72 3.6988 -2 2 1 26.18 31.74 3.4044 -3 1 1 27.09 45.60 3.2922 1 2 1 27.19 1.59 3.2801 -1 3 1 27.57 41.86 3.2354 3 1 0 28.12 7.70 3.1735 2 3 0 29.10 2.82 3.0684 -3 2 1 29.12 99.92 3.0670 -2 3 1 29.85 4.73 2.9935 2 0 1 30.37 3.27 2.9430 3 2 0 30.47 38.17 2.9341 1 4 0 30.74 6.49 2.9082 2 1 1 32.60 17.78 2.7471 -4 0 1 33.30 14.07 2.6903 2 2 1 33.43 17.88 2.6808 -4 1 1 33.44 1.08 2.6795 -2 1 2 33.46 1.81 2.6781 -3 3 1 33.46 13.91 2.6779 -1 4 1 33.80 15.29 2.6520 -1 1 2 34.24 11.17 2.6190 2 4 0 34.24 1.64 2.6186 0 4 1 34.59 8.49 2.5935 3 3 0 35.47 7.34 2.5308 -3 1 2 35.69 7.76 2.5156 4 0 0 35.71 25.26 2.5142 0 0 2 35.83 13.17 2.5062 -2 2 2 36.17 10.45 2.4836 -1 2 2 36.48 3.21 2.4630 0 1 2 37.22 15.07 2.4156 2 3 1 37.75 16.07 2.3833 -3 2 2 38.83 19.61 2.3192 -3 4 1 39.52 3.66 2.2804 -4 3 1 39.53 1.26 2.2797 -2 3 2 39.82 9.99 2.2635 3 4 0 40.25 4.87 2.2404 -1 5 1 40.73 3.47 2.2151 3 2 1 40.92 3.49 2.2055 2 5 0 40.92 1.03 2.2053 0 5 1 41.09 6.53 2.1966 1 1 2 41.64 7.61 2.1688 -2 5 1 42.17 5.19 2.1427 4 3 0 42.18 1.56 2.1424 2 4 1 42.19 1.14 2.1418 0 3 2 43.12 2.90 2.0980 1 2 2 43.57 1.22 2.0775 -5 2 1 43.57 1.24 2.0772 1 5 1 44.09 7.14 2.0540 3 3 1 44.93 2.62 2.0174 -3 5 1 45.26 7.27 2.0037 -5 1 2 45.68 5.17 1.9859 5 1 0 46.33 1.59 1.9597 1 3 2 46.54 1.97 1.9513 4 0 1 46.56 5.63 1.9508 2 0 2 47.14 5.87 1.9280 -5 2 2 47.18 6.80 1.9266 2 1 2 47.44 2.66 1.9164 -1 6 1 47.94 2.30 1.8978 2 5 1 48.03 10.41 1.8943 0 6 1 48.47 5.46 1.8780 3 4 1 49.00 3.26 1.8590 2 2 2 49.73 1.25 1.8334 -6 0 1 50.96 26.92 1.7920 -5 4 1 51.32 2.24 1.7802 -3 5 2 51.58 3.03 1.7718 -6 0 2 51.60 3.01 1.7712 -4 0 3 51.92 4.86 1.7611 4 3 1 51.93 2.38 1.7607 2 3 2 52.06 1.53 1.7566 4 5 0 52.16 2.48 1.7536 -6 1 2 52.18 2.11 1.7530 -4 1 3 53.03 9.69 1.7268 1 7 0 53.86 5.30 1.7022 -6 2 2 54.33 1.36 1.6886 2 6 1 54.38 11.34 1.6871 3 1 2 54.73 4.22 1.6770 6 0 0 54.77 3.66 1.6761 0 0 3 54.88 6.99 1.6730 -6 3 1 54.91 13.94 1.6722 -2 3 3 54.99 4.71 1.6698 -1 7 1 55.32 3.41 1.6607 0 1 3 55.52 1.21 1.6551 0 7 1 55.56 4.19 1.6541 -5 1 3 55.66 7.74 1.6514 1 5 2 55.84 1.32 1.6464 4 4 1 56.03 7.07 1.6413 -5 5 1 56.49 1.91 1.6291 -1 3 3 56.95 1.49 1.6169 0 2 3 57.19 1.54 1.6107 -5 2 3 57.91 1.61 1.5924 5 2 1 58.15 7.52 1.5864 0 6 2 58.66 2.45 1.5737 -6 4 1 58.69 2.25 1.5730 -2 4 3 58.72 1.60 1.5724 3 3 2 58.74 22.19 1.5719 -3 4 3 59.04 2.49 1.5646 -5 5 2 59.51 10.33 1.5535 3 7 0 59.58 4.04 1.5517 6 3 0 59.61 2.69 1.5509 0 3 3 60.03 5.30 1.5411 -7 1 2 60.35 6.88 1.5337 0 8 0 60.36 13.46 1.5335 -4 6 2 61.12 3.89 1.5162 1 8 0 61.60 2.61 1.5055 1 2 3 62.51 2.91 1.4858 4 1 2 63.13 3.54 1.4728 -1 7 2 63.35 1.27 1.4682 -2 5 3 63.39 3.45 1.4673 -3 5 3 63.77 2.44 1.4596 -7 3 1 63.94 1.13 1.4561 -2 8 1 64.03 1.03 1.4541 4 2 2 64.12 11.28 1.4524 5 4 1 64.45 5.49 1.4457 -6 3 3 65.36 3.65 1.4277 7 1 0 66.02 2.06 1.4151 6 1 1 66.20 2.18 1.4117 4 6 1 67.62 4.00 1.3855 1 4 3 67.67 1.91 1.3846 6 5 0 68.29 2.49 1.3736 -8 0 2 68.32 4.46 1.3729 -4 0 4 68.33 1.61 1.3728 -5 7 1 68.77 1.26 1.3651 -6 6 1 69.12 1.29 1.3589 -8 0 1 69.29 2.40 1.3561 7 3 0 69.92 1.88 1.3454 6 3 1 70.54 2.73 1.3351 -5 1 4 71.05 1.53 1.3268 -8 2 1 72.14 2.60 1.3093 0 8 2 72.21 1.46 1.3083 -1 1 4 72.23 1.52 1.3079 -2 9 1 72.64 1.11 1.3015 -4 3 4 72.93 1.21 1.2971 5 2 2 73.47 1.94 1.2889 -2 3 4 73.50 1.44 1.2884 3 8 1 75.03 1.92 1.2660 -3 7 3 75.97 1.08 1.2526 -1 3 4 77.60 2.20 1.2303 -5 4 4 78.26 3.80 1.2215 3 7 2 78.29 1.08 1.2212 -4 9 1 79.49 1.98 1.2057 2 8 2 81.69 1.13 1.1787 -9 2 1 81.89 1.05 1.1764 -6 8 1 81.92 1.09 1.1761 -2 8 3 82.40 3.42 1.1704 1 10 1 82.66 1.72 1.1673 5 5 2 83.08 2.81 1.1625 -7 7 2 83.34 1.37 1.1596 -6 8 2 83.35 1.04 1.1594 -3 10 1 83.38 4.12 1.1591 -8 0 4 84.97 1.82 1.1414 -7 4 4 85.07 2.82 1.1404 4 3 3 87.17 1.11 1.1182 -1 10 2 87.24 1.82 1.1175 2 9 2 87.35 2.67 1.1163 2 0 4 87.83 4.02 1.1115 7 7 0 88.12 1.22 1.1085 -3 10 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.