Elbaite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R050119 Bosi F, Agrosi G, Lucchesi S, Melchiorre G, Scandale E American Mineralogist 90 (2005) 1661-1668 Mn-tourmaline from island of Elba (Italy): Crystal chemistry. Sample: Elb2rim CELL PARAMETERS: 15.8326 15.8326 7.0980 90.000 90.000 120.000 SPACE GROUP: R3m ATOM X Y Z OCCUPANCY ISO(B) Na 0.00000 0.00000 0.23197 0.558 1.192 Ca 0.00000 0.00000 0.23197 0.125 1.192 Al 0.12281 0.06141 0.63493 0.555 0.513 Li 0.12281 0.06141 0.63493 0.416 0.513 Fe 0.12281 0.06141 0.63493 0.014 0.513 Mn 0.12281 0.06141 0.63493 0.015 0.513 Al 0.29677 0.26010 0.60947 1.000 0.398 B 0.10901 0.21802 0.45411 1.000 0.363 Si 0.19173 0.18971 0.00000 0.985 0.340 B 0.19173 0.18971 0.00000 0.015 0.340 F 0.00000 0.00000 0.77928 0.510 2.487 OH 0.00000 0.00000 0.77928 0.490 2.487 O 0.06031 0.12062 0.48895 0.951 1.058 OH 0.06031 0.12062 0.48895 0.049 1.058 O 0.26463 0.13232 0.50717 1.000 0.955 O 0.09352 0.18704 0.07346 1.000 0.647 O 0.18686 0.09343 0.09576 1.000 0.679 O 0.19507 0.18476 0.77465 1.000 0.505 O 0.28623 0.28591 0.07804 1.000 0.442 O 0.20954 0.26996 0.43888 1.000 0.505 H 0.25650 0.12830 0.36900 1.000 3.948 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: 6.210662224 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.18 18.15 7.9163 1 1 0 14.05 17.48 6.3035 1 0 1 17.99 28.02 4.9312 0 2 1 19.42 14.23 4.5705 3 0 0 21.23 55.67 4.1855 2 1 1 22.46 88.08 3.9581 2 2 0 25.93 48.37 3.4358 0 1 2 26.59 21.87 3.3521 1 3 1 28.93 9.00 3.0868 4 0 1 29.86 20.57 2.9921 4 1 0 30.53 76.90 2.9282 1 2 2 31.10 5.13 2.8759 3 2 1 33.97 1.01 2.6388 3 3 0 34.57 8.12 2.5946 3 1 2 35.08 100.00 2.5580 0 5 1 36.93 2.14 2.4341 2 4 1 38.03 11.58 2.3660 0 0 3 38.23 15.15 2.3540 2 3 2 38.70 26.46 2.3266 5 1 1 39.43 3.10 2.2852 6 0 0 39.76 1.10 2.2669 1 1 3 41.62 9.16 2.1700 5 0 2 42.06 13.69 2.1484 4 3 1 43.05 5.90 2.1012 0 3 3 43.05 5.20 2.1012 3 0 3 43.23 10.66 2.0928 4 2 2 44.62 14.42 2.0308 2 2 3 44.79 36.99 2.0233 1 5 2 45.21 5.83 2.0058 1 6 1 45.85 2.93 1.9791 4 4 0 47.80 37.80 1.9028 3 4 2 48.19 1.80 1.8882 3 5 1 48.19 1.97 1.8882 7 0 1 49.09 4.10 1.8559 1 4 3 49.09 1.49 1.8559 4 1 3 49.64 7.77 1.8367 6 2 1 50.24 1.22 1.8161 7 1 0 50.67 1.37 1.8015 6 1 2 51.91 5.20 1.7616 3 3 3 51.96 4.46 1.7598 1 0 4 53.33 1.44 1.7179 0 2 4 53.79 1.23 1.7042 5 4 1 54.77 3.24 1.6760 2 6 2 55.94 17.95 1.6437 0 6 3 55.94 3.45 1.6437 6 0 3 56.44 17.66 1.6303 2 7 1 58.28 16.24 1.5833 5 5 0 58.58 3.23 1.5759 4 0 4 58.67 3.99 1.5736 4 5 2 59.01 2.93 1.5653 8 1 1 59.84 2.08 1.5455 3 2 4 60.27 5.17 1.5356 4 6 1 60.80 6.80 1.5235 9 0 0 61.18 6.43 1.5149 7 2 2 61.51 1.46 1.5075 7 3 1 62.04 4.21 1.4960 8 2 0 62.32 15.54 1.4898 0 5 4 63.55 4.17 1.4641 2 4 4 63.63 1.85 1.4623 1 8 2 64.70 4.97 1.4406 1 7 3 64.70 1.10 1.4406 7 1 3 64.75 16.55 1.4397 5 1 4 64.84 5.36 1.4379 6 4 2 65.67 4.14 1.4218 7 4 0 66.18 2.95 1.4121 0 1 5 66.35 2.83 1.4088 1 9 1 66.35 6.52 1.4088 6 5 1 67.09 1.93 1.3952 3 6 3 67.09 5.48 1.3952 6 3 3 67.13 15.35 1.3943 4 3 4 67.36 1.02 1.3901 2 0 5 68.71 1.51 1.3662 3 8 1 69.87 11.01 1.3463 10 0 1 70.71 3.02 1.3322 5 6 2 71.51 4.29 1.3194 6 6 0 71.73 3.67 1.3158 5 5 3 71.78 3.20 1.3151 3 5 4 72.00 4.54 1.3116 0 4 5 72.65 14.06 1.3014 10 1 0 72.92 1.98 1.2973 6 2 4 73.00 2.79 1.2960 8 3 2 73.14 2.11 1.2939 2 3 5 73.31 1.34 1.2914 5 7 1 74.13 1.46 1.2790 0 10 2 74.44 1.88 1.2746 8 4 1 74.91 5.21 1.2676 9 3 0 75.13 2.41 1.2645 2 8 3 75.40 11.67 1.2607 5 0 5 76.30 5.03 1.2480 5 4 4 77.50 1.18 1.2317 7 5 2 77.63 1.34 1.2299 1 5 5 77.80 4.77 1.2277 0 11 1 78.61 2.02 1.2170 4 8 2 78.91 1.55 1.2132 2 10 1 79.85 2.81 1.2012 3 4 5 81.33 1.91 1.1830 0 0 6 81.84 1.09 1.1770 4 6 4 82.05 1.07 1.1745 6 1 5 82.21 2.89 1.1726 11 1 1 84.62 1.51 1.1453 3 0 6 85.07 5.70 1.1403 10 1 3 87.25 2.62 1.1174 9 3 3 87.30 1.90 1.1169 6 5 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.