Elbaite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070564 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: 15.8710 15.8710 7.1016 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: 6.186277996 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.15 18.12 7.9355 1 1 0 14.04 17.40 6.3092 1 0 1 17.96 27.93 4.9385 0 2 1 19.37 14.21 4.5816 3 0 0 21.19 55.55 4.1929 2 1 1 22.41 88.07 3.9678 2 2 0 25.92 48.13 3.4379 0 1 2 26.54 21.85 3.3588 1 3 1 28.86 9.00 3.0931 4 0 1 29.79 20.58 2.9993 4 1 0 30.49 76.64 2.9315 1 2 2 31.03 5.13 2.8819 3 2 1 33.89 1.02 2.6452 3 3 0 34.52 8.10 2.5983 3 1 2 35.00 100.00 2.5636 0 5 1 36.85 2.13 2.4394 2 4 1 38.01 11.53 2.3672 0 0 3 38.17 15.13 2.3578 2 3 2 38.61 26.49 2.3318 5 1 1 39.33 3.10 2.2908 6 0 0 39.74 1.09 2.2684 1 1 3 41.55 9.14 2.1737 5 0 2 41.96 13.73 2.1532 4 3 1 43.01 5.88 2.1031 0 3 3 43.01 5.18 2.1031 3 0 3 43.15 10.66 2.0964 4 2 2 44.57 14.38 2.0329 2 2 3 44.71 37.00 2.0269 1 5 2 45.10 5.84 2.0103 1 6 1 45.73 2.94 1.9839 4 4 0 47.71 37.83 1.9063 3 4 2 48.08 1.80 1.8925 3 5 1 48.08 1.97 1.8925 7 0 1 49.02 4.09 1.8582 1 4 3 49.02 1.48 1.8582 4 1 3 49.51 7.79 1.8409 6 2 1 50.11 1.22 1.8205 7 1 0 50.57 1.37 1.8050 6 1 2 51.83 5.19 1.7640 3 3 3 51.93 4.44 1.7608 1 0 4 53.29 1.43 1.7190 0 2 4 53.66 1.23 1.7082 5 4 1 54.65 3.24 1.6794 2 6 2 55.85 17.94 1.6462 0 6 3 55.85 3.44 1.6462 6 0 3 56.30 17.70 1.6341 2 7 1 58.12 16.28 1.5871 5 5 0 58.52 3.22 1.5773 4 0 4 58.54 4.00 1.5768 4 5 2 58.86 2.93 1.5689 8 1 1 59.78 2.08 1.5470 3 2 4 60.12 5.17 1.5391 4 6 1 60.64 6.82 1.5272 9 0 0 61.04 6.44 1.5180 7 2 2 61.36 1.47 1.5110 7 3 1 61.87 4.22 1.4997 8 2 0 62.25 15.50 1.4914 0 5 4 63.47 4.16 1.4657 2 4 4 63.49 1.86 1.4653 1 8 2 64.58 4.97 1.4431 1 7 3 64.58 1.10 1.4431 7 1 3 64.67 16.52 1.4414 5 1 4 64.69 5.36 1.4410 6 4 2 65.49 4.15 1.4253 7 4 0 66.14 2.93 1.4128 0 1 5 66.18 2.84 1.4121 1 9 1 66.18 6.55 1.4121 6 5 1 66.95 1.93 1.3976 3 6 3 66.95 5.48 1.3976 6 3 3 67.04 15.32 1.3960 4 3 4 67.32 1.02 1.3909 2 0 5 68.52 1.52 1.3694 3 8 1 69.68 11.04 1.3494 10 0 1 70.54 3.02 1.3351 5 6 2 71.31 4.31 1.3226 6 6 0 71.58 3.67 1.3182 5 5 3 71.66 3.19 1.3169 3 5 4 71.93 4.52 1.3126 0 4 5 72.45 14.11 1.3046 10 1 0 72.80 1.97 1.2991 6 2 4 72.82 2.79 1.2988 8 3 2 73.07 2.10 1.2950 2 3 5 73.10 1.35 1.2944 5 7 1 73.95 1.46 1.2818 0 10 2 74.23 1.88 1.2776 8 4 1 74.70 5.22 1.2707 9 3 0 74.97 2.41 1.2668 2 8 3 75.32 11.63 1.2618 5 0 5 76.17 5.03 1.2499 5 4 4 77.30 1.18 1.2344 7 5 2 77.54 1.33 1.2311 1 5 5 77.58 4.78 1.2306 0 11 1 78.40 2.02 1.2197 4 8 2 78.68 1.55 1.2161 2 10 1 79.75 2.80 1.2025 3 4 5 81.28 1.90 1.1836 0 0 6 81.68 1.09 1.1789 4 6 4 81.94 1.07 1.1758 6 1 5 81.97 2.89 1.1754 11 1 1 84.55 1.50 1.1460 3 0 6 84.87 5.70 1.1426 10 1 3 87.03 2.62 1.1196 9 3 3 87.11 1.90 1.1188 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.