Bobtraillite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070414 McDonald A M, Chao G Y The Canadian Mineralogist 43 (2005) 747-758 Bobtraillite, (Na,Ca)13Sr11(Zr,Y,Nb)14Si42B6O132(OH)12*12H2O, a new mineral species from mont Saint-Hilaire, Quebec: description, structure determination and relationship to benitoite and wadeite Locality: Poudrette quarry, Mont Saint-Hilaire, Quebec, Canada CELL PARAMETERS: 19.7260 19.7260 9.9960 90.000 90.000 120.000 SPACE GROUP: P-3c1 ATOM X Y Z OCCUPANCY ISO(B) Na 0.78230 0.89130 0.99970 0.837 2.211 Na 0.67190 0.67180 0.49470 0.240 3.790 Sr 0.43604 0.56401 0.50000 0.916 1.105 Zr 0.56592 0.78293 0.50000 1.000 0.695 Zr 0.00000 0.00000 0.50000 1.000 0.521 Si 0.87020 0.00000 0.75000 1.000 0.932 Si 0.69223 0.91164 0.75010 1.000 0.971 Si 0.56438 0.65133 0.75000 1.000 0.837 Si 0.42971 0.74333 0.75000 1.000 0.750 B 0.47980 0.47980 0.75000 1.000 1.184 O 0.47760 0.78460 0.61640 1.000 1.232 O 0.47790 0.69320 0.38240 1.000 1.184 O 0.65170 0.86830 0.61640 1.000 2.053 O 0.78090 0.92370 0.74970 1.000 1.705 O 0.99990 0.08850 0.38600 1.000 2.053 O 0.55850 0.86740 0.38700 1.000 1.248 O 0.55840 0.69110 0.61410 1.000 1.129 O 0.65160 0.78360 0.38430 1.000 2.053 O 0.48930 0.56180 0.74980 1.000 1.153 O 0.40050 0.64920 0.74980 1.000 0.940 O 0.64230 0.64230 0.75000 1.000 1.026 O 0.70280 0.00000 0.75000 1.000 1.579 OH 0.44180 0.44180 0.62160 1.000 1.974 Wa 0.77620 0.99980 0.09070 1.000 4.579 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 15 +/- 15 +/- 9 MAX. ABS. INTENSITY / VOLUME**2: 17.77566855 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 5.17 35.79 17.0832 1 0 0 8.97 12.88 9.8630 1 1 0 13.71 36.77 6.4568 2 1 0 15.56 29.88 5.6944 3 0 0 16.34 15.78 5.4237 1 2 1 16.34 15.78 5.4237 2 1 1 17.75 5.10 4.9980 0 0 2 17.99 1.72 4.9315 2 2 0 18.73 4.15 4.7380 3 1 0 20.08 1.00 4.4226 2 2 1 20.80 4.83 4.2708 4 0 0 22.50 29.15 3.9523 1 2 2 22.50 29.13 3.9523 2 1 2 22.69 2.68 3.9192 3 2 0 23.69 23.60 3.7563 0 3 2 23.69 23.71 3.7563 3 0 2 25.91 7.46 3.4385 1 3 2 25.91 7.49 3.4385 3 1 2 26.08 7.03 3.4166 5 0 0 27.12 27.55 3.2877 3 3 0 27.47 1.64 3.2469 0 4 2 27.47 1.62 3.2469 4 0 2 27.63 1.01 3.2284 4 2 0 28.58 58.47 3.1231 3 3 1 28.95 3.58 3.0841 2 3 2 28.95 3.55 3.0841 3 2 2 29.10 2.21 3.0682 5 1 0 29.90 1.28 2.9882 1 4 2 29.90 1.27 2.9882 4 1 2 30.18 6.94 2.9610 1 2 3 30.18 6.81 2.9610 2 1 3 31.42 6.98 2.8472 6 0 0 31.72 14.10 2.8206 0 5 2 31.72 14.07 2.8206 5 0 2 32.60 100.00 2.7467 3 3 2 35.94 16.75 2.4990 0 0 4 36.31 1.88 2.4739 0 6 2 36.31 1.89 2.4739 6 0 2 36.83 2.92 2.4405 7 0 0 37.48 1.88 2.3996 2 5 2 37.48 1.88 2.3996 5 2 2 37.98 8.32 2.3690 6 2 0 38.47 1.52 2.3402 3 3 3 39.38 1.31 2.2883 0 3 4 39.38 1.29 2.2883 3 0 4 40.81 3.30 2.2113 4 4 2 40.82 1.21 2.2104 1 3 4 40.82 1.18 2.2104 3 1 4 41.16 1.40 2.1930 0 7 2 41.16 1.39 2.1930 7 0 2 41.98 4.94 2.1523 6 3 0 42.22 1.59 2.1407 2 6 2 42.22 1.59 2.1407 6 2 2 42.33 1.15 2.1354 8 0 0 43.36 1.21 2.0870 7 2 0 44.94 1.90 2.0170 0 5 4 44.94 1.85 2.0170 5 0 4 45.25 4.70 2.0038 4 5 2 45.25 4.72 2.0038 5 4 2 45.60 44.99 1.9895 3 3 4 45.91 2.51 1.9768 3 6 2 45.91 2.49 1.9768 6 3 2 46.33 2.31 1.9596 6 4 0 47.93 33.96 1.8981 9 0 0 48.47 3.63 1.8782 0 6 4 48.47 3.68 1.8782 6 0 4 49.69 1.09 1.8349 5 5 2 49.87 1.25 1.8285 4 5 3 49.87 1.23 1.8285 5 4 3 49.99 1.09 1.8244 4 6 2 49.99 1.10 1.8244 6 4 2 50.61 2.44 1.8034 1 6 4 50.61 2.45 1.8034 6 1 4 51.50 6.31 1.7745 0 9 2 51.50 6.29 1.7745 9 0 2 52.78 7.80 1.7345 8 3 0 53.28 9.50 1.7193 2 6 4 53.28 9.45 1.7193 6 2 4 55.94 3.24 1.6438 6 6 0 56.13 5.29 1.6387 3 8 2 56.13 5.29 1.6387 8 3 2 56.42 2.45 1.6308 3 6 4 56.42 2.43 1.6308 6 3 4 56.75 2.68 1.6220 6 6 1 57.10 1.64 1.6132 1 2 6 57.10 1.64 1.6132 2 1 6 57.65 1.50 1.5990 0 3 6 57.65 1.50 1.5990 3 0 6 59.17 11.22 1.5615 6 6 2 61.33 4.57 1.5115 0 9 4 61.33 4.57 1.5115 9 0 4 61.58 1.99 1.5059 3 9 2 61.58 2.00 1.5059 9 3 2 61.97 1.54 1.4975 0 5 6 61.97 1.53 1.4975 5 0 6 62.50 16.82 1.4861 3 3 6 62.72 1.37 1.4813 11 1 0 63.49 1.02 1.4653 1 11 1 63.49 1.02 1.4653 11 1 1 65.51 2.90 1.4249 3 8 4 65.51 2.91 1.4249 8 3 4 65.75 3.11 1.4202 1 11 2 65.75 3.11 1.4202 11 1 2 67.28 1.21 1.3917 3 10 2 67.28 1.21 1.3917 10 3 2 67.36 1.78 1.3902 9 5 0 68.30 8.51 1.3733 6 6 4 69.44 1.32 1.3536 11 1 3 69.44 1.30 1.3536 1 11 3 70.28 3.06 1.3394 5 9 2 70.28 3.07 1.3394 9 5 2 72.11 2.78 1.3098 3 3 7 76.19 4.51 1.2495 0 0 8 76.69 2.72 1.2426 12 3 0 78.36 3.78 1.2202 14 0 0 78.78 1.05 1.2149 9 5 4 78.78 1.04 1.2149 5 9 4 79.48 3.64 1.2059 3 12 2 79.48 3.65 1.2059 12 3 2 79.82 1.82 1.2015 3 8 6 79.82 1.82 1.2015 8 3 6 82.42 4.48 1.1701 6 6 6 82.61 2.43 1.1680 3 3 8 83.03 1.16 1.1631 7 8 4 83.03 1.16 1.1631 8 7 4 87.71 1.74 1.1127 3 12 4 87.71 1.73 1.1127 12 3 4 88.46 1.09 1.1052 2 6 8 88.46 1.10 1.1052 6 2 8 89.35 1.32 1.0965 0 14 4 89.35 1.31 1.0965 14 0 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.