Elbaite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100137 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 _database_code_amcsd 0003941 CELL PARAMETERS: 15.8630 15.8630 7.0990 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: 6.193922453 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.16 18.13 7.9315 1 1 0 14.04 17.41 6.3067 1 0 1 17.97 27.94 4.9364 0 2 1 19.38 14.22 4.5793 3 0 0 21.20 55.57 4.1910 2 1 1 22.42 88.08 3.9657 2 2 0 25.93 48.15 3.4366 0 1 2 26.55 21.85 3.3572 1 3 1 28.88 9.00 3.0916 4 0 1 29.80 20.58 2.9978 4 1 0 30.51 76.66 2.9303 1 2 2 31.05 5.13 2.8805 3 2 1 33.91 1.02 2.6438 3 3 0 34.54 8.10 2.5971 3 1 2 35.02 100.00 2.5623 0 5 1 36.86 2.13 2.4383 2 4 1 38.03 11.53 2.3663 0 0 3 38.19 15.13 2.3567 2 3 2 38.63 26.48 2.3306 5 1 1 39.35 3.10 2.2896 6 0 0 39.75 1.09 2.2676 1 1 3 41.57 9.14 2.1727 5 0 2 41.98 13.72 2.1522 4 3 1 43.03 5.88 2.1022 0 3 3 43.03 5.18 2.1022 3 0 3 43.17 10.65 2.0955 4 2 2 44.59 14.38 2.0321 2 2 3 44.73 36.99 2.0260 1 5 2 45.12 5.84 2.0093 1 6 1 45.76 2.94 1.9829 4 4 0 47.73 37.81 1.9055 3 4 2 48.10 1.97 1.8916 7 0 1 48.10 1.80 1.8916 3 5 1 49.05 4.09 1.8574 1 4 3 49.05 1.48 1.8574 4 1 3 49.54 7.79 1.8400 6 2 1 50.13 1.22 1.8196 7 1 0 50.59 1.37 1.8042 6 1 2 51.85 5.19 1.7632 3 3 3 51.95 4.44 1.7601 1 0 4 53.31 1.43 1.7183 0 2 4 53.68 1.23 1.7073 5 4 1 54.68 3.24 1.6786 2 6 2 55.88 17.93 1.6455 0 6 3 55.88 3.44 1.6455 6 0 3 56.33 17.69 1.6333 2 7 1 58.15 16.28 1.5863 5 5 0 58.54 3.22 1.5767 4 0 4 58.57 4.00 1.5760 4 5 2 58.89 2.93 1.5682 8 1 1 59.80 2.08 1.5464 3 2 4 60.15 5.17 1.5384 4 6 1 60.67 6.82 1.5264 9 0 0 61.07 6.43 1.5173 7 2 2 61.39 1.47 1.5102 7 3 1 61.90 4.22 1.4989 8 2 0 62.28 15.50 1.4908 0 5 4 63.50 4.16 1.4651 2 4 4 63.52 1.86 1.4646 1 8 2 64.61 4.97 1.4425 1 7 3 64.61 1.10 1.4425 7 1 3 64.70 16.51 1.4408 5 1 4 64.72 5.36 1.4403 6 4 2 65.53 4.15 1.4245 7 4 0 66.17 2.94 1.4123 0 1 5 66.22 2.84 1.4114 1 9 1 66.22 6.54 1.4114 6 5 1 66.99 5.48 1.3970 6 3 3 66.99 1.93 1.3970 3 6 3 67.07 15.32 1.3954 4 3 4 67.35 1.02 1.3904 2 0 5 68.56 1.52 1.3687 3 8 1 69.72 11.04 1.3488 10 0 1 70.58 3.02 1.3345 5 6 2 71.35 4.30 1.3219 6 6 0 71.62 3.67 1.3176 5 5 3 71.70 3.19 1.3163 3 5 4 71.97 4.52 1.3121 0 4 5 72.49 14.10 1.3039 10 1 0 72.84 1.97 1.2986 6 2 4 72.86 2.79 1.2982 8 3 2 73.10 2.10 1.2945 2 3 5 73.15 1.34 1.2938 5 7 1 73.99 1.46 1.2812 0 10 2 74.28 1.88 1.2769 8 4 1 74.75 5.22 1.2701 9 3 0 75.01 2.41 1.2663 2 8 3 75.35 11.63 1.2613 5 0 5 76.21 5.03 1.2493 5 4 4 77.34 1.18 1.2338 7 5 2 77.58 1.33 1.2306 1 5 5 77.62 4.78 1.2300 0 11 1 78.45 2.02 1.2191 4 8 2 78.73 1.55 1.2155 2 10 1 79.79 2.80 1.2020 3 4 5 81.32 1.90 1.1832 0 0 6 81.72 1.09 1.1784 4 6 4 81.98 1.07 1.1753 6 1 5 82.02 2.89 1.1748 11 1 1 84.59 1.50 1.1455 3 0 6 84.92 5.70 1.1420 10 1 3 87.09 2.62 1.1191 9 3 3 87.16 1.90 1.1183 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.