Oxy-dravite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R141094 Bloodaxe E S, Hughes J M, Dyar M D, Grew E S, Guidotti C V American Mineralogist 84 (1999) 922-928 Linking structure and chemistry in the schorl-dravite series Sample LCW2356 Locality: Dunton mine, Newry, Oxford County, Maine, USA _database_code_amcsd 0002240 CELL PARAMETERS: 15.8830 15.8830 7.1430 90.000 90.000 120.000 SPACE GROUP: R3m ATOM X Y Z OCCUPANCY ISO(B) Na 0.00000 0.00000 0.25000 0.418 1.041 Ca 0.00000 0.00000 0.25000 0.370 1.041 K 0.00000 0.00000 0.25000 0.027 1.041 Mg 0.27110 0.54220 0.31960 0.506 0.940 Fe 0.27110 0.54220 0.31960 0.183 0.940 Al 0.27110 0.54220 0.31960 0.364 0.940 Ti 0.27110 0.54220 0.31960 0.012 0.940 V 0.27110 0.54220 0.31960 0.003 0.940 Li 0.27110 0.54220 0.31960 0.002 0.940 Cr 0.27110 0.54220 0.31960 0.003 0.940 Al 0.29793 0.26154 0.63120 0.830 0.420 Mg 0.29793 0.26154 0.63120 0.170 0.420 Si 0.19192 0.18999 0.01930 1.000 0.429 B 0.10970 0.21940 0.47140 1.000 0.607 O 0.00000 0.00000 0.79330 0.848 0.904 OH 0.00000 0.00000 0.79330 0.018 0.904 F 0.00000 0.00000 0.79330 0.134 0.904 O 0.06070 0.12140 0.50180 1.000 0.990 OH 0.26490 0.13245 0.53010 1.000 1.058 O 0.09280 0.18560 0.09080 1.000 0.840 O 0.18310 0.09155 0.11150 1.000 0.848 O 0.19580 0.18570 0.79650 1.000 0.692 O 0.28530 0.28490 0.09860 1.000 0.728 O 0.20910 0.26960 0.45990 1.000 0.722 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 12 +/- 12 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 7.726844308 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.97 31.41 6.3392 1 0 1 17.90 18.16 4.9543 0 2 1 19.36 16.69 4.5850 3 0 0 21.14 61.33 4.2034 2 1 1 22.39 72.39 3.9708 2 2 0 25.77 48.64 3.4569 0 1 2 26.49 9.12 3.3651 1 3 1 28.81 1.98 3.0984 4 0 1 29.76 13.18 3.0016 4 1 0 30.36 72.80 2.9438 1 2 2 30.98 8.05 2.8865 3 2 1 34.40 5.38 2.6073 3 1 2 34.95 100.00 2.5672 0 5 1 36.26 1.93 2.4772 0 4 2 36.79 2.99 2.4427 2 4 1 37.78 8.38 2.3810 0 0 3 38.05 13.67 2.3648 2 3 2 38.56 17.11 2.3348 5 1 1 39.30 2.94 2.2925 6 0 0 40.98 1.04 2.2026 5 2 0 41.43 12.03 2.1794 5 0 2 41.90 12.20 2.1559 4 3 1 42.79 5.37 2.1131 0 3 3 42.79 6.00 2.1131 3 0 3 43.04 6.27 2.1017 4 2 2 44.36 13.21 2.0420 2 2 3 44.60 41.86 2.0318 1 5 2 45.04 7.89 2.0126 1 6 1 45.70 4.10 1.9854 4 4 0 47.59 29.76 1.9106 3 4 2 48.02 1.60 1.8946 3 5 1 48.82 5.75 1.8654 1 4 3 49.46 7.75 1.8429 6 2 1 50.07 1.04 1.8219 7 1 0 50.46 1.20 1.8087 6 1 2 51.61 2.19 1.7709 1 0 4 51.63 4.15 1.7703 3 3 3 52.98 1.81 1.7284 0 2 4 54.54 3.55 1.6826 2 6 2 55.66 15.30 1.6514 0 6 3 55.66 4.81 1.6514 6 0 3 56.24 14.55 1.6358 2 7 1 58.07 18.26 1.5883 5 5 0 58.21 3.44 1.5848 4 0 4 58.43 3.48 1.5796 4 5 2 58.80 2.10 1.5705 8 1 1 59.48 1.83 1.5542 3 2 4 60.05 3.79 1.5407 4 6 1 60.59 4.38 1.5283 9 0 0 60.93 5.93 1.5205 7 2 2 61.29 1.42 1.5125 7 3 1 61.82 3.73 1.5008 8 2 0 61.95 16.07 1.4979 0 5 4 63.17 3.91 1.4719 2 4 4 63.37 1.56 1.4677 1 8 2 64.37 16.68 1.4473 5 1 4 64.39 3.75 1.4469 1 7 3 64.39 1.10 1.4469 7 1 3 64.57 4.88 1.4433 6 4 2 65.43 5.09 1.4263 7 4 0 65.71 3.94 1.4210 0 1 5 66.11 1.58 1.4134 1 9 1 66.11 6.53 1.4134 6 5 1 66.75 10.97 1.4015 4 3 4 66.76 1.44 1.4011 3 6 3 66.76 4.05 1.4011 6 3 3 68.45 1.48 1.3707 3 8 1 69.61 10.36 1.3507 10 0 1 70.42 2.84 1.3371 5 6 2 71.25 3.97 1.3236 6 6 0 71.37 2.75 1.3216 3 5 4 71.39 4.47 1.3213 5 5 3 71.51 2.84 1.3193 0 4 5 72.38 10.97 1.3056 10 1 0 72.51 1.20 1.3036 6 2 4 72.65 1.90 1.3014 2 3 5 72.70 2.73 1.3007 8 3 2 73.03 1.42 1.2956 5 7 1 73.82 1.50 1.2836 0 10 2 74.15 1.69 1.2787 8 4 1 74.64 4.01 1.2717 9 3 0 74.77 2.50 1.2696 2 8 3 74.90 11.10 1.2678 5 0 5 75.88 3.20 1.2539 5 4 4 77.49 4.03 1.2317 0 11 1 78.28 2.06 1.2214 4 8 2 78.60 1.31 1.2172 2 10 1 79.33 2.32 1.2078 3 4 5 80.72 1.87 1.1905 0 0 6 81.52 1.08 1.1808 6 1 5 81.89 3.16 1.1764 11 1 1 83.98 1.35 1.1523 3 0 6 84.66 5.40 1.1448 10 1 3 86.81 1.08 1.1219 6 5 4 86.81 1.00 1.1219 1 9 4 86.83 2.07 1.1217 9 3 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.