Dravite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R040088 Hawthorne F C, MacDonald D J, Burns P C American Mineralogist 78 (1993) 265-270 Reassignment of cation site occupancies in tourmaline: Al-Mg disorder in the crystal structure of dravite CELL PARAMETERS: 15.9328 15.9328 7.1964 90.000 90.000 120.000 SPACE GROUP: R3m ATOM X Y Z OCCUPANCY ISO(B) Na 0.00000 0.00000 0.15920 0.814 1.659 K 0.00000 0.00000 0.15920 0.014 1.659 Ca 0.00000 0.00000 0.15920 0.009 1.659 Ti 0.93867 0.06133 0.56430 0.010 0.887 Cr 0.93867 0.06133 0.56430 0.002 0.887 Fe 0.93867 0.06133 0.56430 0.204 0.887 Mn 0.93867 0.06133 0.56430 0.001 0.887 Mg 0.93867 0.06133 0.56430 0.450 0.887 Al 0.93867 0.06133 0.56430 0.334 0.887 Al 0.73849 0.70217 0.53860 0.846 0.557 Mg 0.73849 0.70217 0.53860 0.154 0.557 Si 0.81018 0.80835 0.92800 1.000 0.480 B 0.11000 0.89000 0.38190 1.000 0.661 O 0.00000 0.00000 0.69890 1.000 0.984 O 0.06109 0.93891 0.41560 1.000 0.970 O 0.86947 0.13053 0.43810 1.000 1.103 O 0.09300 0.90601 0.99890 1.000 0.945 O 0.90733 0.09267 0.02120 1.000 0.900 O 0.81568 0.80578 0.70590 1.000 0.777 O 0.71512 0.71494 0.00590 1.000 0.786 O 0.73016 0.79077 0.36740 1.000 0.847 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: 7.258072249 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.88 21.87 6.3807 1 0 1 17.81 28.29 4.9802 0 2 1 19.30 5.99 4.5994 3 0 0 21.04 91.31 4.2229 2 1 1 22.32 94.27 3.9832 2 2 0 25.58 74.40 3.4818 0 1 2 26.38 11.18 3.3789 1 3 1 27.97 2.26 3.1904 2 0 2 28.70 3.74 3.1106 4 0 1 29.67 8.13 3.0110 4 1 0 30.18 72.76 2.9617 1 2 2 30.86 10.14 2.8976 3 2 1 33.75 2.28 2.6555 3 3 0 34.20 9.30 2.6214 3 1 2 34.82 100.00 2.5767 0 5 1 36.07 1.92 2.4901 0 4 2 36.66 5.26 2.4516 2 4 1 37.49 13.31 2.3988 0 0 3 37.85 15.59 2.3767 2 3 2 38.42 17.34 2.3432 5 1 1 39.17 2.98 2.2997 6 0 0 40.84 1.61 2.2095 5 2 0 41.23 10.45 2.1898 5 0 2 41.75 18.18 2.1635 4 3 1 42.50 10.01 2.1269 0 3 3 42.50 8.17 2.1269 3 0 3 42.83 3.99 2.1115 4 2 2 44.07 13.70 2.0549 2 2 3 44.38 44.16 2.0410 1 5 2 44.88 6.06 2.0196 1 6 1 45.55 5.64 1.9916 4 4 0 47.37 38.39 1.9189 3 4 2 47.85 2.61 1.9011 7 0 1 47.85 1.77 1.9011 3 5 1 48.52 5.52 1.8762 1 4 3 49.28 7.60 1.8492 6 2 1 49.90 2.12 1.8276 7 1 0 51.21 2.77 1.7840 1 0 4 51.33 5.63 1.7801 3 3 3 52.57 1.46 1.7409 0 2 4 52.97 1.80 1.7288 0 7 2 52.97 1.43 1.7288 5 3 2 53.40 1.05 1.7157 5 4 1 54.30 4.11 1.6894 2 6 2 55.34 14.37 1.6601 0 6 3 55.34 5.19 1.6601 6 0 3 56.03 14.86 1.6413 2 7 1 57.80 2.74 1.5952 4 0 4 57.88 16.43 1.5933 5 5 0 58.17 2.82 1.5858 4 5 2 58.58 2.15 1.5758 8 1 1 59.06 1.27 1.5641 3 2 4 59.83 5.89 1.5458 4 6 1 60.38 5.03 1.5331 9 0 0 60.67 6.26 1.5265 7 2 2 61.06 1.25 1.5175 7 3 1 61.53 17.38 1.5071 0 5 4 61.60 4.71 1.5055 8 2 0 62.74 4.52 1.4808 2 4 4 63.10 1.63 1.4734 1 8 2 63.94 16.18 1.4559 5 1 4 64.05 5.09 1.4538 1 7 3 64.05 1.44 1.4538 7 1 3 64.30 4.15 1.4488 6 4 2 65.17 3.85 1.4315 0 1 5 65.20 4.88 1.4308 7 4 0 65.86 2.22 1.4181 1 9 1 65.86 7.26 1.4181 6 5 1 66.31 13.86 1.4096 4 3 4 66.41 4.67 1.4076 6 3 3 66.41 1.73 1.4076 3 6 3 68.19 1.59 1.3752 3 8 1 69.35 12.05 1.3551 10 0 1 70.12 2.83 1.3421 5 6 2 70.92 1.04 1.3288 7 0 4 70.92 2.38 1.3288 3 5 4 70.95 3.77 1.3283 0 4 5 70.99 4.49 1.3277 6 6 0 71.02 4.51 1.3272 5 5 3 72.05 1.23 1.3107 6 2 4 72.09 1.97 1.3102 2 3 5 72.12 12.50 1.3097 10 1 0 72.39 3.79 1.3055 8 3 2 72.75 1.43 1.2999 5 7 1 73.51 2.22 1.2883 0 10 2 73.87 1.94 1.2829 8 4 1 74.33 12.04 1.2761 5 0 5 74.36 4.48 1.2756 9 3 0 74.39 2.32 1.2752 2 8 3 75.41 2.91 1.2605 5 4 4 76.84 1.16 1.2406 7 5 2 77.20 4.95 1.2358 0 11 1 77.71 1.14 1.2288 4 7 3 77.94 1.73 1.2258 4 8 2 78.29 1.25 1.2211 2 10 1 78.74 3.44 1.2153 3 4 5 79.99 1.66 1.1994 0 0 6 80.89 1.02 1.1883 4 6 4 80.92 1.80 1.1880 6 1 5 81.56 3.92 1.1803 11 1 1 83.25 1.63 1.1606 3 0 6 84.24 6.83 1.1495 10 1 3 85.53 1.10 1.1353 1 11 2 86.29 1.04 1.1273 6 5 4 86.39 2.04 1.1263 9 3 3 87.56 1.00 1.1143 1 4 6 89.52 2.27 1.0949 10 0 4 89.70 1.86 1.0931 3 3 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.