Tourmaline Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060123 Hamburger G E, Buerger M J American Mineralogist 33 (1948) 532-540 The structure of tourmaline CELL PARAMETERS: 15.9860 15.9860 7.2810 90.000 90.000 120.000 SPACE GROUP: R3m ATOM X Y Z OCCUPANCY ISO(B) Na 0.00000 0.00000 0.77000 1.000 1.500 Mg 0.13300 0.06650 0.25500 1.000 0.800 B 0.11700 0.23400 0.00000 1.000 0.500 Al 0.05000 0.36700 0.82500 1.000 0.600 Si 0.19200 0.19200 0.62400 1.000 0.500 OH 0.00000 0.00000 0.40300 1.000 1.000 O 0.05800 0.11600 0.00000 1.000 1.000 OH 0.23300 0.11650 0.03200 1.000 1.000 O 0.14200 0.07100 0.62400 1.000 1.000 O 0.10200 0.20400 0.74200 1.000 1.000 O 0.20000 0.20000 0.40300 1.000 1.000 O 0.27900 0.24600 0.75800 1.000 1.000 O 0.05800 0.29200 0.00000 1.000 1.000 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: 7.515986174 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.07 5.34 7.9930 1 1 0 13.74 18.78 6.4441 1 0 1 17.68 17.99 5.0168 0 2 1 19.23 34.07 4.6148 3 0 0 20.91 34.21 4.2491 2 1 1 22.24 84.44 3.9965 2 2 0 25.30 10.23 3.5208 0 1 2 26.24 1.45 3.3964 1 3 1 28.56 3.85 3.1259 4 0 1 29.57 16.15 3.0211 4 1 0 29.90 22.28 2.9884 1 2 2 30.71 9.31 2.9112 3 2 1 33.93 2.44 2.6418 3 1 2 34.66 100.00 2.5880 0 5 1 35.80 5.93 2.5084 0 4 2 36.49 4.58 2.4622 2 4 1 37.04 9.79 2.4270 0 0 3 37.58 5.94 2.3933 2 3 2 38.25 42.01 2.3531 5 1 1 38.78 10.40 2.3223 1 1 3 39.04 3.37 2.3074 6 0 0 40.95 20.01 2.2039 5 0 2 41.57 24.12 2.1723 4 3 1 42.06 7.08 2.1480 0 3 3 42.06 21.43 2.1480 3 0 3 42.55 3.29 2.1246 4 2 2 43.63 1.27 2.0744 2 2 3 44.11 22.85 2.0533 1 5 2 44.69 2.87 2.0277 1 6 1 45.39 4.31 1.9983 4 4 0 47.09 13.76 1.9299 3 4 2 47.65 2.82 1.9086 7 0 1 47.65 1.83 1.9086 3 5 1 48.09 18.73 1.8921 1 4 3 48.09 1.47 1.8921 4 1 3 49.07 1.89 1.8564 6 2 1 49.72 1.51 1.8337 7 1 0 49.94 8.43 1.8263 6 1 2 50.89 10.26 1.7942 3 3 3 52.67 1.24 1.7379 0 7 2 53.18 7.95 1.7223 5 4 1 53.28 3.59 1.7192 2 1 4 54.00 3.07 1.6982 2 6 2 54.90 3.45 1.6723 0 6 3 54.90 1.93 1.6723 6 0 3 55.80 1.04 1.6475 2 7 1 56.20 2.62 1.6368 2 5 3 57.18 2.05 1.6110 4 0 4 57.66 18.28 1.5986 5 5 0 57.86 4.53 1.5937 4 5 2 58.34 1.97 1.5817 8 1 1 58.44 3.37 1.5793 3 2 4 59.59 2.65 1.5516 4 6 1 59.97 1.04 1.5427 4 4 3 60.34 7.41 1.5339 7 2 2 60.81 5.39 1.5231 7 3 1 60.91 6.05 1.5210 0 5 4 61.38 4.32 1.5105 8 2 0 62.77 1.64 1.4803 1 8 2 63.32 7.68 1.4688 5 1 4 63.60 3.76 1.4631 1 7 3 63.60 1.64 1.4631 7 1 3 63.96 5.24 1.4556 6 4 2 64.33 5.26 1.4482 0 1 5 64.96 5.53 1.4356 7 4 0 65.14 3.34 1.4320 3 7 2 65.59 1.10 1.4233 6 5 1 65.68 2.21 1.4215 4 3 4 65.95 2.96 1.4164 3 6 3 66.67 2.45 1.4029 1 2 5 68.00 1.38 1.3786 1 6 4 68.97 5.29 1.3616 3 1 5 69.06 3.52 1.3601 10 0 1 69.76 2.46 1.3481 5 6 2 70.11 1.74 1.3422 0 4 5 70.28 1.85 1.3393 7 0 4 70.28 2.93 1.3393 3 5 4 70.54 9.54 1.3350 5 5 3 70.72 4.16 1.3322 6 6 0 71.24 1.95 1.3237 2 3 5 71.41 4.65 1.3209 6 2 4 71.84 5.35 1.3140 10 1 0 72.02 1.32 1.3113 8 3 2 72.45 2.00 1.3046 5 7 1 72.79 5.35 1.2993 9 0 3 73.13 2.14 1.2940 0 10 2 73.48 2.21 1.2888 5 0 5 74.07 5.02 1.2799 9 3 0 74.58 1.15 1.2724 4 2 5 75.86 1.23 1.2542 0 8 4 76.45 1.01 1.2460 7 5 2 76.87 1.82 1.2402 0 11 1 77.54 2.37 1.2311 4 8 2 77.88 3.77 1.2266 3 4 5 77.96 1.60 1.2255 2 10 1 79.13 1.60 1.2103 8 1 4 79.97 1.12 1.1998 1 1 6 80.22 2.60 1.1966 4 6 4 81.21 3.25 1.1845 11 1 1 82.21 1.78 1.1726 0 7 5 82.62 3.59 1.1678 6 6 3 83.28 1.10 1.1602 2 6 5 86.49 3.11 1.1252 4 5 5 87.72 1.29 1.1125 3 8 4 88.79 3.57 1.1019 10 0 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.