Wiserite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130122 Pertlik F, Dunn P J American Mineralogist 74 (1989) 1351-1354 Crystal structure of wiserite _database_code_amcsd 0001283 CELL PARAMETERS: 20.2240 20.2240 3.2863 90.000 90.000 90.000 ALTERNATE SETTING FOR SPACE GROUP: P4/n ATOM X Y Z OCCUPANCY ISO(B) Mn 0.00000 0.00000 0.00000 1.000 1.632 Mn 0.26828 0.03228 0.95605 1.000 0.874 Mn 0.11177 0.08627 0.46820 1.000 0.890 Mn 0.24573 0.88625 0.43468 1.000 1.300 B 0.95890 0.12030 0.41300 1.000 0.747 B 0.86370 0.04870 0.11000 1.000 0.734 OH 0.10850 0.15550 0.96650 1.000 1.026 OH 0.21740 0.08110 0.45960 1.000 0.961 O 0.89520 0.10510 0.26500 1.000 1.179 O 0.31460 0.97170 0.46010 1.000 0.921 O 0.00320 0.07070 0.48170 1.000 0.829 O 0.20380 0.94370 0.94160 1.000 0.969 O 0.10340 0.00780 0.97240 1.000 0.924 O 0.29800 0.81680 0.78220 1.000 5.490 Mg 0.75000 0.25000 0.00000 0.500 1.324 Si 0.75000 0.25000 0.00000 0.500 1.324 Cl 0.75000 0.75000 0.77140 0.200 3.340 Cl 0.75000 0.75000 0.27090 0.200 3.656 Cl 0.75000 0.75000 0.52300 0.200 2.898 Cl 0.75000 0.75000 0.02060 0.200 4.674 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 18 +/- 18 +/- 3 MAX. ABS. INTENSITY / VOLUME**2: 10.29901724 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 6.18 100.00 14.3005 1 1 0 8.74 68.47 10.1120 2 0 0 12.38 13.29 7.1503 2 2 0 13.85 27.97 6.3954 1 3 0 13.85 32.82 6.3954 3 1 0 17.54 20.12 5.0560 4 0 0 18.61 28.72 4.7668 3 3 0 19.63 8.45 4.5222 2 4 0 19.63 7.28 4.5222 4 2 0 22.42 4.18 3.9663 5 1 0 24.91 16.07 3.5751 4 4 0 25.68 36.25 3.4684 3 5 0 26.44 41.17 3.3707 6 0 0 27.86 2.59 3.2028 1 1 1 27.90 8.14 3.1977 6 2 0 27.90 1.17 3.1977 2 6 0 28.56 2.59 3.1254 2 0 1 28.91 2.54 3.0887 2 1 1 28.91 4.67 3.0887 1 2 1 30.58 1.51 2.9230 1 3 1 31.27 26.69 2.8601 5 5 0 31.27 1.81 2.8601 7 1 0 31.27 12.27 2.8601 1 7 0 31.55 2.17 2.8355 3 2 1 31.55 2.43 2.8355 2 3 1 31.91 25.53 2.8046 6 4 0 32.49 67.31 2.7554 4 0 1 32.80 14.19 2.7302 4 1 1 33.11 68.71 2.7056 3 3 1 33.71 17.93 2.6585 4 2 1 33.71 25.45 2.6585 2 4 1 33.75 12.26 2.6555 7 3 0 33.75 10.25 2.6555 3 7 0 35.19 3.36 2.5506 4 3 1 35.19 5.00 2.5506 3 4 1 35.47 16.70 2.5305 5 1 1 35.47 6.88 2.5305 1 5 1 35.51 33.13 2.5280 8 0 0 36.33 1.46 2.4731 5 2 1 36.64 3.00 2.4525 8 2 0 36.64 4.11 2.4525 2 8 0 37.16 42.07 2.4194 4 4 1 37.71 5.09 2.3855 3 5 1 37.74 8.02 2.3834 6 6 0 38.25 35.94 2.3530 6 0 1 38.28 6.99 2.3510 5 7 0 38.52 1.72 2.3373 1 6 1 39.31 3.48 2.2918 2 6 1 39.58 2.52 2.2772 4 5 1 40.39 3.71 2.2334 9 1 0 40.39 1.40 2.2334 1 9 0 41.87 4.22 2.1575 7 1 1 42.37 14.98 2.1333 4 6 1 42.40 1.49 2.1318 9 3 0 42.40 4.24 2.1318 3 9 0 44.34 14.32 2.0429 7 7 0 44.81 5.71 2.0224 10 0 0 44.81 1.17 2.0224 6 8 0 44.81 7.42 2.0224 8 6 0 45.49 1.29 1.9940 7 4 1 45.49 2.93 1.9940 4 7 1 45.75 9.02 1.9831 2 10 0 46.19 8.36 1.9655 8 2 1 46.19 8.25 1.9655 2 8 1 46.22 10.89 1.9643 9 5 0 47.10 4.60 1.9294 6 6 1 47.33 1.34 1.9207 8 3 1 47.55 1.56 1.9121 7 5 1 47.55 4.13 1.9121 5 7 1 48.89 4.28 1.8628 8 4 1 48.89 8.30 1.8628 4 8 1 49.33 31.10 1.8472 9 1 1 49.33 1.94 1.8472 1 9 1 50.85 2.12 1.7955 5 8 1 51.07 5.94 1.7885 9 3 1 51.10 4.24 1.7876 8 8 0 51.52 3.05 1.7738 9 7 0 51.52 4.22 1.7738 3 11 0 52.55 2.66 1.7414 4 9 1 52.76 2.11 1.7350 7 7 1 53.18 38.56 1.7224 6 8 1 53.18 2.02 1.7224 10 0 1 53.39 1.93 1.7162 10 1 1 54.01 10.06 1.6979 10 2 1 54.42 1.82 1.6861 5 9 1 54.85 2.23 1.6738 11 5 0 55.26 6.20 1.6624 2 12 0 55.96 15.96 1.6431 0 0 2 56.16 3.99 1.6378 1 0 2 56.44 3.30 1.6304 10 4 1 56.44 5.49 1.6304 4 10 1 56.76 1.99 1.6219 2 0 2 56.96 2.33 1.6167 2 1 2 56.96 2.41 1.6167 1 2 2 57.43 1.15 1.6045 11 0 1 57.63 11.11 1.5995 1 11 1 57.65 3.01 1.5988 12 4 0 57.95 2.42 1.5915 3 1 2 57.95 2.49 1.5915 1 3 2 58.22 1.07 1.5847 2 11 1 58.44 4.10 1.5792 10 8 0 58.44 4.06 1.5792 8 10 0 58.80 1.28 1.5703 8 8 1 59.12 2.16 1.5627 4 0 2 59.19 8.02 1.5609 9 7 1 59.19 12.90 1.5609 11 3 1 59.19 11.74 1.5609 3 11 1 59.51 3.09 1.5534 3 3 2 59.60 3.91 1.5511 13 1 0 59.60 1.59 1.5511 1 13 0 59.89 1.22 1.5444 4 2 2 60.35 8.61 1.5337 10 6 1 60.35 6.79 1.5337 6 10 1 60.85 1.19 1.5223 5 0 2 61.52 1.85 1.5074 6 12 0 62.55 2.23 1.4849 3 5 2 62.93 1.81 1.4770 6 0 2 63.67 1.36 1.4615 6 2 2 63.86 1.10 1.4577 4 5 2 64.51 2.38 1.4446 14 0 0 64.85 3.00 1.4377 12 4 1 64.85 1.27 1.4377 4 12 1 65.24 8.34 1.4301 14 2 0 65.52 1.48 1.4248 1 7 2 65.52 1.58 1.4248 5 5 2 65.61 3.48 1.4230 9 11 0 65.88 2.09 1.4177 6 4 2 66.06 2.52 1.4143 2 7 2 66.68 1.12 1.4027 11 7 1 66.68 1.67 1.4027 13 1 1 66.70 2.26 1.4023 8 12 0 66.70 1.20 1.4023 12 8 0 66.97 6.25 1.3973 7 3 2 66.97 4.21 1.3973 3 7 2 68.05 4.37 1.3777 8 0 2 68.23 2.34 1.3745 7 4 2 68.23 1.60 1.3745 4 7 2 68.48 1.35 1.3701 6 12 1 69.93 1.63 1.3453 15 1 0 69.93 1.66 1.3453 1 15 0 70.96 1.30 1.3281 13 5 1 70.99 1.63 1.3278 14 6 0 70.99 2.29 1.3278 6 14 0 71.25 1.57 1.3235 9 1 2 71.32 1.18 1.3224 14 0 1 72.02 2.64 1.3113 2 14 1 72.37 3.93 1.3058 9 11 1 72.48 1.39 1.3041 8 5 2 73.09 3.81 1.2947 10 12 0 75.08 2.35 1.2653 2 10 2 75.42 2.12 1.2603 9 5 2 75.85 1.22 1.2542 16 2 0 76.52 2.06 1.2450 15 1 1 78.25 1.33 1.2218 15 7 0 79.52 1.26 1.2054 9 7 2 79.52 1.77 1.2054 3 11 2 81.96 1.24 1.1755 14 10 0 82.28 1.47 1.1718 14 8 1 82.55 2.30 1.1686 2 12 2 82.72 1.20 1.1667 10 7 2 83.64 1.76 1.1561 15 9 0 84.98 1.72 1.1413 5 17 0 85.23 1.21 1.1386 8 10 2 85.23 1.68 1.1386 10 8 2 86.23 2.04 1.1279 13 1 2 86.96 1.82 1.1203 12 12 1 87.30 1.86 1.1169 11 13 1 87.30 1.99 1.1169 1 17 1 87.63 1.18 1.1135 6 16 1 87.90 1.07 1.1108 6 12 2 88.73 1.28 1.1025 8 11 2 89.96 1.46 1.0906 9 15 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.