Elbaite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070563 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: 15.8310 15.8310 7.0986 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: 6.210633308 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.18 18.15 7.9155 1 1 0 14.05 17.49 6.3038 1 0 1 17.99 28.02 4.9311 0 2 1 19.42 14.23 4.5700 3 0 0 21.23 55.68 4.1854 2 1 1 22.46 88.08 3.9578 2 2 0 25.93 48.39 3.4360 0 1 2 26.59 21.87 3.3519 1 3 1 28.93 9.00 3.0865 4 0 1 29.86 20.57 2.9918 4 1 0 30.53 76.92 2.9283 1 2 2 31.10 5.13 2.8757 3 2 1 33.98 1.01 2.6385 3 3 0 34.57 8.12 2.5946 3 1 2 35.08 100.00 2.5578 0 5 1 36.93 2.14 2.4339 2 4 1 38.03 11.59 2.3662 0 0 3 38.23 15.16 2.3540 2 3 2 38.70 26.46 2.3264 5 1 1 39.43 3.10 2.2850 6 0 0 39.76 1.10 2.2671 1 1 3 41.62 9.17 2.1699 5 0 2 42.06 13.68 2.1482 4 3 1 43.05 5.90 2.1013 0 3 3 43.05 5.20 2.1013 3 0 3 43.23 10.66 2.0927 4 2 2 44.62 14.43 2.0309 2 2 3 44.80 36.99 2.0232 1 5 2 45.21 5.83 2.0056 1 6 1 45.86 2.93 1.9789 4 4 0 47.80 37.80 1.9027 3 4 2 48.20 1.80 1.8880 3 5 1 48.20 1.97 1.8880 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 1.8365 6 2 1 50.24 1.22 1.8159 7 1 0 50.67 1.37 1.8014 6 1 2 51.91 5.20 1.7616 3 3 3 51.96 4.46 1.7600 1 0 4 53.32 1.44 1.7180 0 2 4 53.80 1.23 1.7041 5 4 1 54.77 3.24 1.6759 2 6 2 55.94 17.96 1.6437 0 6 3 55.94 3.45 1.6437 6 0 3 56.45 17.65 1.6302 2 7 1 58.28 16.24 1.5831 5 5 0 58.57 3.23 1.5759 4 0 4 58.67 3.99 1.5735 4 5 2 59.02 2.92 1.5651 8 1 1 59.84 2.09 1.5456 3 2 4 60.28 5.17 1.5354 4 6 1 60.81 6.80 1.5233 9 0 0 61.19 6.43 1.5148 7 2 2 61.52 1.46 1.5073 7 3 1 62.04 4.21 1.4959 8 2 0 62.32 15.55 1.4898 0 5 4 63.54 4.17 1.4641 2 4 4 63.64 1.85 1.4622 1 8 2 64.71 4.97 1.4406 1 7 3 64.71 1.10 1.4406 7 1 3 64.75 16.56 1.4397 5 1 4 64.85 5.36 1.4378 6 4 2 65.68 4.13 1.4217 7 4 0 66.17 2.95 1.4122 0 1 5 66.36 2.83 1.4086 1 9 1 66.36 6.52 1.4086 6 5 1 67.09 1.93 1.3951 3 6 3 67.09 5.48 1.3951 6 3 3 67.13 15.35 1.3943 4 3 4 67.36 1.02 1.3902 2 0 5 68.71 1.51 1.3660 3 8 1 69.88 11.01 1.3461 10 0 1 70.72 3.03 1.3321 5 6 2 71.52 4.29 1.3192 6 6 0 71.73 3.67 1.3158 5 5 3 71.78 3.20 1.3151 3 5 4 71.99 4.54 1.3117 0 4 5 72.66 14.06 1.3013 10 1 0 72.92 1.98 1.2973 6 2 4 73.01 2.79 1.2959 8 3 2 73.13 2.11 1.2940 2 3 5 73.31 1.34 1.2913 5 7 1 74.14 1.46 1.2789 0 10 2 74.45 1.88 1.2744 8 4 1 74.92 5.21 1.2675 9 3 0 75.14 2.41 1.2644 2 8 3 75.39 11.68 1.2608 5 0 5 76.30 5.04 1.2480 5 4 4 77.50 1.18 1.2316 7 5 2 77.63 1.34 1.2299 1 5 5 77.80 4.77 1.2276 0 11 1 78.62 2.02 1.2169 4 8 2 78.91 1.55 1.2131 2 10 1 79.85 2.81 1.2013 3 4 5 81.33 1.91 1.1831 0 0 6 81.84 1.09 1.1770 4 6 4 82.05 1.07 1.1745 6 1 5 82.22 2.89 1.1725 11 1 1 84.61 1.51 1.1453 3 0 6 85.08 5.70 1.1402 10 1 3 87.26 2.62 1.1173 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.