Brewsterite-Ba Diffraction data computed using the structute from the paper listed below, along with the cell parameters refined from single crystal data of R070120 Cabella R, Lucchetti G, Palenzona A, Quartieri S, Vezzalini G European Journal of Mineralogy 5 (1993) 353-360 First occurrence of a Ba-dominant brewsterite: structural features CELL PARAMETERS: 6.7707 17.5040 7.7380 90.000 94.455 90.000 SPACE GROUP: P2_1/m ATOM X Y Z OCCUPANCY ISO(B) Ba 0.24580 0.25000 0.17340 0.820 1.300 Na 0.24580 0.25000 0.17340 0.035 1.300 K 0.24580 0.25000 0.17340 0.020 1.300 Mg 0.24580 0.25000 0.17340 0.040 1.300 Ba 0.26400 0.25000 0.04300 0.040 4.000 Ba 0.21100 0.25000 0.29700 0.040 4.000 Al 0.32150 0.08030 0.82300 0.350 1.100 Si 0.32150 0.08030 0.82300 0.650 1.100 Al 0.40700 0.05660 0.21160 0.350 1.100 Si 0.40700 0.05660 0.21160 0.650 1.100 Al 0.55340 0.15810 0.53490 0.350 0.900 Si 0.55340 0.15810 0.53490 0.650 0.900 Si 0.90670 0.05260 0.64120 1.000 1.100 O 0.35370 0.10340 0.02800 1.000 1.300 O 0.42600 0.12220 0.36000 1.000 1.800 O 0.78400 0.12120 0.54700 1.000 1.700 O 0.44600 0.14030 0.71400 1.000 1.800 O 0.08100 0.09110 0.76500 1.000 2.500 O 0.22700 0.99690 0.24000 1.000 2.600 O 0.38300 0.99200 0.79500 1.000 1.700 O 0.00000 0.00000 0.50000 1.000 2.800 O 0.56400 0.25000 0.50100 1.000 2.100 Wa 0.05100 0.25000 0.46900 0.960 3.200 Wa 0.92000 0.14140 0.14200 1.000 5.000 Wa 0.60700 0.25000 0.02200 0.960 4.100 Wa 0.06000 0.25000 0.85400 0.960 3.500 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 16 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 6.590074902 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.54 25.75 7.0594 0 1 1 13.12 26.35 6.7502 1 0 0 14.06 100.00 6.2981 1 1 0 15.31 5.28 5.7873 0 2 1 16.77 19.34 5.2877 -1 0 1 17.52 47.38 5.0618 -1 1 1 18.12 20.70 4.8952 1 0 1 18.82 28.10 4.7143 1 1 1 19.07 68.72 4.6536 0 3 1 19.61 68.04 4.5258 -1 2 1 20.12 4.92 4.4142 1 3 0 20.29 3.06 4.3760 0 4 0 20.79 1.45 4.2723 1 2 1 22.69 23.20 3.9181 -1 3 1 23.06 14.05 3.8573 0 0 2 23.37 8.88 3.8063 0 4 1 23.62 31.18 3.7669 0 1 2 23.73 1.10 3.7501 1 3 1 24.24 10.42 3.6719 1 4 0 25.23 21.89 3.5297 0 2 2 25.69 1.61 3.4671 -1 0 2 26.20 24.17 3.4010 -1 1 2 26.44 3.11 3.3713 -1 4 1 26.90 1.76 3.3141 2 1 0 27.34 71.10 3.2625 1 4 1 27.99 19.34 3.1881 1 1 2 27.99 5.33 3.1879 0 5 1 28.02 9.49 3.1843 -2 0 1 28.34 2.64 3.1491 2 2 0 28.49 4.35 3.1329 -2 1 1 28.73 31.57 3.1077 1 5 0 29.38 39.14 3.0404 1 2 2 29.70 10.06 3.0075 2 0 1 29.86 9.13 2.9924 -2 2 1 29.98 5.32 2.9806 -1 3 2 30.15 17.36 2.9641 2 1 1 30.60 55.72 2.9215 2 3 0 30.63 39.60 2.9190 -1 5 1 30.65 16.82 2.9173 0 6 0 30.90 5.24 2.8936 0 4 2 31.42 5.18 2.8475 1 5 1 31.57 7.76 2.8341 1 3 2 32.02 21.72 2.7951 -2 3 1 32.82 13.12 2.7287 0 6 1 32.96 21.22 2.7175 -1 4 2 33.46 1.19 2.6779 1 6 0 33.52 9.61 2.6733 2 3 1 33.53 10.75 2.6726 2 4 0 34.30 13.55 2.6142 -2 1 2 34.43 4.02 2.6052 1 4 2 34.60 2.21 2.5923 0 5 2 34.89 19.91 2.5715 0 0 3 35.47 4.57 2.5309 -2 2 2 35.83 14.32 2.5060 1 6 1 36.24 10.96 2.4786 2 4 1 36.42 5.16 2.4672 0 2 3 36.47 1.95 2.4634 -1 5 2 36.72 5.49 2.4476 2 0 2 36.78 6.30 2.4435 -1 1 3 37.34 11.14 2.4082 -2 3 2 37.82 3.65 2.3788 1 5 2 37.82 2.21 2.3787 0 7 1 37.88 4.45 2.3751 -1 2 3 38.18 1.64 2.3571 2 2 2 38.21 8.82 2.3556 -2 5 1 38.39 15.40 2.3449 1 7 0 38.70 2.30 2.3268 0 6 2 38.77 2.76 2.3226 1 1 3 39.66 1.87 2.2728 -1 3 3 39.82 2.70 2.2636 1 2 3 39.84 9.78 2.2629 -2 4 2 39.88 1.04 2.2605 -1 7 1 39.94 9.23 2.2570 2 3 2 40.42 4.50 2.2317 3 1 0 40.51 2.89 2.2269 1 7 1 40.70 6.42 2.2171 0 4 3 40.89 7.07 2.2071 2 6 0 41.26 10.36 2.1880 0 8 0 41.43 1.27 2.1792 3 2 0 41.53 3.56 2.1745 1 3 3 41.65 1.73 2.1687 1 6 2 42.00 1.22 2.1511 -2 6 1 42.04 1.22 2.1495 -1 4 3 42.24 6.70 2.1397 -3 2 1 42.31 8.16 2.1361 2 4 2 42.73 8.07 2.1163 3 0 1 42.84 1.76 2.1111 -2 1 3 42.86 5.16 2.1098 -2 5 2 43.05 1.14 2.1010 3 1 1 43.09 9.17 2.0994 3 3 0 43.68 1.07 2.0725 0 5 3 43.83 4.69 2.0658 1 4 3 43.86 1.71 2.0640 -3 3 1 44.02 5.84 2.0571 3 2 1 44.68 1.70 2.0281 -1 7 2 44.83 4.26 2.0218 -1 8 1 44.94 17.64 2.0170 -1 5 3 45.04 6.98 2.0128 -3 0 2 45.60 1.27 1.9895 3 3 1 45.83 2.15 1.9801 1 7 2 46.00 1.14 1.9729 2 0 3 46.07 8.98 1.9703 -3 4 1 46.16 1.90 1.9667 -2 7 1 46.28 1.52 1.9616 -3 2 2 46.64 14.34 1.9473 1 5 3 47.11 1.76 1.9291 0 6 3 47.23 1.48 1.9246 2 2 3 47.27 2.37 1.9228 2 7 1 47.54 1.66 1.9127 -2 4 3 48.04 4.33 1.8937 -1 0 4 48.07 2.13 1.8928 3 5 0 48.26 5.87 1.8859 0 9 1 48.39 4.07 1.8810 3 0 2 49.23 4.74 1.8509 -1 2 4 49.24 1.07 1.8504 -1 8 2 49.57 2.39 1.8390 3 2 2 49.66 1.85 1.8360 2 8 0 49.79 3.16 1.8312 0 3 4 50.22 1.96 1.8167 -2 7 2 50.31 1.56 1.8137 1 8 2 50.48 1.31 1.8078 1 1 4 50.68 1.49 1.8012 -1 3 4 50.94 1.79 1.7927 0 7 3 51.01 2.62 1.7903 3 3 2 51.28 1.78 1.7817 3 6 0 51.34 2.95 1.7796 1 2 4 52.16 1.42 1.7537 -3 1 3 52.26 5.10 1.7504 0 10 0 52.30 7.64 1.7491 2 7 2 52.44 1.02 1.7450 -3 5 2 52.66 1.64 1.7380 -1 4 4 52.71 4.99 1.7366 0 9 2 52.75 1.46 1.7353 1 3 4 52.99 2.98 1.7281 3 4 2 53.31 9.34 1.7185 -2 6 3 53.60 2.19 1.7099 1 7 3 53.92 1.13 1.7005 -2 2 4 54.31 3.94 1.6893 0 5 4 54.38 2.07 1.6873 -3 3 3 54.43 2.22 1.6856 -2 8 2 54.68 1.32 1.6785 1 4 4 54.77 2.07 1.6760 -4 0 1 55.04 2.21 1.6683 -4 1 1 55.11 2.14 1.6664 0 8 3 55.28 5.53 1.6618 -2 3 4 55.28 5.37 1.6617 -1 10 1 55.35 3.29 1.6598 -2 9 1 55.45 4.53 1.6570 4 2 0 55.54 1.22 1.6545 -3 7 1 55.77 1.16 1.6482 1 10 1 56.18 3.62 1.6371 -1 8 3 56.33 1.29 1.6332 2 9 1 56.39 1.13 1.6317 3 0 3 56.65 3.35 1.6247 3 1 3 57.01 4.50 1.6154 3 7 1 57.05 2.26 1.6143 2 1 4 57.19 3.09 1.6108 -4 3 1 57.64 3.45 1.5992 1 8 3 58.63 1.56 1.5745 4 4 0 58.90 1.34 1.5680 -3 7 2 58.95 2.70 1.5667 -2 9 2 59.02 1.30 1.5651 -4 4 1 59.15 2.09 1.5620 2 3 4 59.50 7.19 1.5537 -3 8 1 59.70 2.18 1.5488 1 11 0 59.95 1.45 1.5429 0 0 5 60.21 1.07 1.5370 0 1 5 60.25 1.33 1.5360 -4 3 2 60.34 1.43 1.5339 -2 10 1 60.90 6.59 1.5212 3 8 1 61.93 3.17 1.4983 4 1 2 62.69 2.24 1.4821 4 2 2 63.06 1.99 1.4741 1 1 5 63.16 3.29 1.4721 4 5 1 63.19 1.84 1.4714 3 9 0 63.21 1.23 1.4710 0 11 2 63.49 2.33 1.4652 2 8 3 63.79 1.50 1.4591 -3 9 1 63.81 1.94 1.4587 1 2 5 63.81 1.96 1.4587 0 12 0 63.93 1.35 1.4562 4 3 2 64.39 1.29 1.4470 0 10 3 64.42 1.83 1.4464 -2 0 5 64.51 2.17 1.4444 -1 4 5 64.54 2.86 1.4439 -4 2 3 64.78 1.48 1.4392 -3 4 4 65.32 2.03 1.4285 1 11 2 65.43 2.58 1.4264 3 8 2 65.57 2.07 1.4238 2 10 2 65.87 1.32 1.4179 4 6 1 66.19 1.76 1.4119 0 5 5 66.47 1.71 1.4065 2 11 1 66.93 1.83 1.3981 1 8 4 66.96 1.82 1.3976 -4 6 2 68.39 1.12 1.3716 3 3 4 68.52 1.65 1.3695 0 9 4 68.69 1.53 1.3665 3 7 3 68.84 2.03 1.3639 0 6 5 68.87 1.67 1.3634 -2 11 2 69.00 1.16 1.3611 4 7 1 69.12 1.02 1.3590 4 1 3 69.35 1.01 1.3551 -1 6 5 69.79 1.78 1.3475 2 2 5 70.06 1.44 1.3430 -4 7 2 70.40 3.56 1.3373 -1 11 3 70.44 3.33 1.3368 -2 5 5 70.47 2.13 1.3363 4 8 0 70.97 2.38 1.3280 2 3 5 71.35 1.14 1.3219 -4 0 4 71.42 1.86 1.3208 -3 10 2 71.44 1.06 1.3204 1 13 0 71.58 1.58 1.3182 -4 1 4 71.69 1.15 1.3164 1 11 3 71.76 1.73 1.3153 5 3 0 71.90 2.22 1.3132 -5 3 1 71.94 1.67 1.3124 2 12 1 72.17 1.25 1.3090 5 1 1 72.17 1.46 1.3088 3 5 4 72.33 1.16 1.3065 -3 2 5 72.41 1.14 1.3052 -1 7 5 72.57 1.20 1.3027 -5 1 2 72.65 1.59 1.3015 4 4 3 72.79 2.02 1.2992 3 11 0 73.53 1.81 1.2880 -5 4 1 73.68 1.41 1.2858 0 0 6 73.70 5.07 1.2854 -1 10 4 74.20 2.94 1.2781 -1 1 6 74.26 3.79 1.2772 -2 12 2 74.83 3.49 1.2688 0 12 3 75.47 1.20 1.2596 5 5 0 76.11 1.61 1.2506 2 13 0 76.12 1.33 1.2505 -3 8 4 76.50 1.01 1.2453 2 9 4 76.93 1.31 1.2393 4 8 2 77.25 1.98 1.2350 4 6 3 77.49 1.85 1.2317 -2 10 4 77.69 1.34 1.2291 5 5 1 77.70 1.09 1.2289 2 13 1 78.54 1.32 1.2180 1 3 6 78.62 1.07 1.2168 -3 12 1 78.63 1.52 1.2168 3 2 5 78.63 1.65 1.2168 -4 8 3 79.26 1.42 1.2087 -5 3 3 79.38 1.01 1.2071 -2 3 6 79.86 1.68 1.2010 3 12 1 80.13 1.02 1.1977 4 3 4 80.19 1.18 1.1970 5 4 2 80.79 1.44 1.1896 4 9 2 81.61 1.37 1.1797 2 13 2 81.87 1.14 1.1766 0 6 6 82.03 1.19 1.1748 -4 2 5 82.55 1.01 1.1687 -4 7 4 82.73 1.12 1.1666 1 14 2 82.86 1.09 1.1651 -5 5 3 83.53 2.04 1.1574 2 8 5 85.15 1.05 1.1395 -1 15 1 85.44 1.64 1.1364 -2 6 6 86.51 1.15 1.1250 6 0 0 87.50 1.30 1.1148 1 7 6 88.97 1.14 1.1001 5 5 3 89.25 1.11 1.0974 -3 5 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.