Feruvite Diffraction data computed using the structute from the paper listed below, along with the cell parameters refined from single crystal data of R061109 Grice J D, Robinson G W The Canadian Mineralogist 27 (1989) 199-203 Feruvite, a new member of the tourmaline group, and its crystal structure CELL PARAMETERS: 15.9600 15.9600 7.1950 90.000 90.000 120.000 SPACE GROUP: R3m ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.00000 0.22220 0.620 1.398 Na 0.00000 0.00000 0.22220 0.380 1.398 Fe 0.12299 0.06149 0.63661 0.510 0.748 Mg 0.12299 0.06149 0.63661 0.403 0.748 Ti 0.12299 0.06149 0.63661 0.097 0.748 Al 0.29832 0.26167 0.61132 0.787 0.515 Mg 0.29832 0.26167 0.61132 0.136 0.515 Fe 0.29832 0.26167 0.61132 0.077 0.515 B 0.11001 0.22003 0.45175 1.000 0.668 Si 0.19151 0.18985 0.00000 1.000 0.478 O 0.00000 0.00000 0.78120 1.000 1.503 O 0.06070 0.12140 0.47640 1.000 0.920 O 0.26600 0.13300 0.51250 1.000 1.111 O 0.09190 0.18380 0.07100 1.000 0.904 O 0.18140 0.09070 0.09020 1.000 0.879 O 0.19530 0.18620 0.77890 1.000 0.772 O 0.28420 0.28350 0.07890 1.000 0.831 O 0.20880 0.26950 0.44110 1.000 0.969 H 0.00000 0.00000 0.72500 1.000 0.790 H 0.25800 0.12900 0.41200 1.000 0.790 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 12 +/- 12 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 9.515918987 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.09 5.58 7.9800 1 1 0 13.88 37.47 6.3821 1 0 1 17.80 17.39 4.9841 0 2 1 19.26 22.31 4.6073 3 0 0 21.02 51.42 4.2273 2 1 1 22.28 53.06 3.9900 2 2 0 25.59 45.43 3.4815 0 1 2 26.34 5.74 3.3832 1 3 1 27.96 1.64 3.1910 2 0 2 28.66 1.04 3.1148 4 0 1 29.62 11.08 3.0162 4 1 0 30.16 66.64 2.9629 1 2 2 30.82 9.93 2.9016 3 2 1 34.18 5.56 2.6233 3 1 2 34.77 100.00 2.5805 0 5 1 36.04 3.18 2.4921 0 4 2 36.60 4.73 2.4553 2 4 1 37.50 6.73 2.3983 0 0 3 37.82 14.09 2.3788 2 3 2 38.36 13.71 2.3467 5 1 1 39.10 3.65 2.3036 6 0 0 40.77 1.97 2.2133 5 2 0 41.18 13.68 2.1920 5 0 2 41.68 11.04 2.1668 4 3 1 42.49 4.61 2.1274 0 3 3 42.49 7.14 2.1274 3 0 3 42.78 4.68 2.1137 4 2 2 44.05 12.29 2.0556 2 2 3 44.33 43.79 2.0432 1 5 2 44.81 9.29 2.0228 1 6 1 45.46 4.26 1.9950 4 4 0 47.32 24.43 1.9211 3 4 2 47.77 1.70 1.9041 3 5 1 48.49 5.95 1.8772 1 4 3 49.19 7.03 1.8521 6 2 1 50.16 1.50 1.8186 6 1 2 51.29 4.06 1.7812 3 3 3 52.57 2.45 1.7408 0 2 4 54.22 3.57 1.6916 2 6 2 55.29 13.03 1.6614 0 6 3 55.29 6.15 1.6614 6 0 3 55.93 11.72 1.6439 2 7 1 57.77 18.08 1.5960 5 5 0 57.79 3.50 1.5955 4 0 4 58.09 3.90 1.5880 4 5 2 58.48 2.00 1.5783 8 1 1 59.04 1.80 1.5646 3 2 4 59.72 3.36 1.5483 4 6 1 60.26 3.81 1.5358 9 0 0 60.57 5.07 1.5286 7 2 2 60.95 1.36 1.5200 7 3 1 61.49 3.37 1.5081 8 2 0 61.51 14.99 1.5077 0 5 4 62.72 3.99 1.4815 2 4 4 63.00 1.49 1.4754 1 8 2 63.91 15.04 1.4566 5 1 4 63.98 3.21 1.4552 1 7 3 63.98 1.34 1.4552 7 1 3 64.20 4.41 1.4508 6 4 2 65.08 5.64 1.4333 7 4 0 65.18 4.59 1.4313 0 1 5 65.74 1.08 1.4204 1 9 1 65.74 6.48 1.4204 6 5 1 66.27 8.66 1.4103 4 3 4 66.34 1.37 1.4091 3 6 3 66.34 3.55 1.4091 6 3 3 68.07 1.38 1.3774 3 8 1 69.22 9.37 1.3574 10 0 1 70.00 2.91 1.3440 5 6 2 70.85 3.93 1.3300 6 6 0 70.87 1.01 1.3297 7 0 4 70.87 2.70 1.3297 3 5 4 70.93 4.38 1.3287 5 5 3 70.95 2.08 1.3284 0 4 5 71.98 9.13 1.3119 10 1 0 72.08 1.78 1.3104 2 3 5 72.26 2.63 1.3074 8 3 2 72.61 1.41 1.3020 5 7 1 73.38 1.43 1.2902 0 10 2 73.73 1.38 1.2850 8 4 1 74.21 3.03 1.2778 9 3 0 74.29 2.58 1.2767 2 8 3 74.31 10.18 1.2764 5 0 5 75.34 2.15 1.2615 5 4 4 76.70 1.03 1.2424 7 5 2 77.04 3.55 1.2378 0 11 1 77.60 1.03 1.2303 7 4 3 77.80 1.86 1.2276 4 8 2 78.14 1.31 1.2232 2 10 1 78.71 1.63 1.2157 3 4 5 80.01 1.67 1.1992 0 0 6 80.88 1.36 1.1885 6 1 5 81.40 3.59 1.1822 11 1 1 83.26 1.11 1.1605 3 0 6 84.10 4.70 1.1510 10 1 3 85.37 1.05 1.1371 1 11 2 86.25 1.75 1.1277 9 3 3 89.40 2.18 1.0960 10 0 4 89.69 1.31 1.0932 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.