Danburite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R040013 Phillips M W, Gibbs G V, Ribbe P H American Mineralogist 59 (1974) 79-85 The crystal structure of danburite: A comparison with anorthite, albite, and reedmergnerite CELL PARAMETERS: 8.0432 8.7644 7.7390 90.000 90.000 90.000 SPACE GROUP: Pnam ATOM X Y Z OCCUPANCY ISO(B) Ca 0.38540 0.07650 0.25000 1.000 0.422 B 0.25900 0.41920 0.42010 1.000 0.323 Si 0.05330 0.19240 0.94420 1.000 0.246 O 0.19300 0.06800 0.99680 1.000 0.563 O 0.12630 0.36500 0.95670 1.000 0.480 O 0.39980 0.31350 0.07810 1.000 0.471 O 0.51360 0.66360 0.25000 1.000 0.589 O 0.18380 0.42820 0.25000 1.000 0.533 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 8 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 5.134620061 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.27 2.63 5.8011 0 1 1 20.26 3.45 4.3822 0 2 0 22.10 7.82 4.0216 2 0 0 22.98 56.78 3.8695 0 0 2 23.11 2.38 3.8481 1 2 0 24.35 11.88 3.6552 2 1 0 24.95 100.00 3.5685 2 0 1 25.86 80.13 3.4457 1 2 1 26.98 36.79 3.3051 2 1 1 27.53 70.89 3.2400 1 1 2 30.16 87.71 2.9630 2 2 0 30.83 32.66 2.9006 0 2 2 32.61 59.91 2.7459 1 3 0 32.77 44.22 2.7332 0 3 1 32.82 3.21 2.7286 1 2 2 33.73 63.57 2.6571 2 1 2 34.66 1.04 2.5879 1 3 1 35.00 12.69 2.5638 3 1 0 36.30 13.31 2.4747 0 1 3 36.93 21.65 2.4337 3 1 1 38.04 12.29 2.3653 1 1 3 38.26 21.43 2.3525 2 2 2 39.40 2.21 2.2870 3 2 0 40.27 1.13 2.2394 1 3 2 41.20 11.11 2.1911 0 4 0 41.59 19.70 2.1713 2 0 3 42.17 24.08 2.1427 1 2 3 42.29 25.10 2.1372 3 1 2 42.77 5.83 2.1141 1 4 0 42.91 3.54 2.1076 2 1 3 44.42 2.73 2.0393 1 4 1 44.94 27.59 2.0171 2 3 2 45.09 5.65 2.0108 4 0 0 45.94 11.35 1.9753 3 3 0 46.10 11.48 1.9688 3 2 2 46.67 8.10 1.9462 4 0 1 46.69 29.77 1.9456 2 2 3 46.96 21.83 1.9347 0 0 4 46.99 6.78 1.9337 0 3 3 47.50 4.46 1.9140 3 3 1 47.88 9.53 1.8999 4 1 1 48.41 2.11 1.8801 1 3 3 48.77 1.96 1.8672 2 4 1 49.56 3.33 1.8392 1 1 4 50.17 9.53 1.8185 3 1 3 51.64 4.52 1.7699 0 2 4 51.98 5.04 1.7593 3 3 2 52.33 6.63 1.7484 4 1 2 52.97 5.64 1.7286 1 2 4 53.16 1.70 1.7228 2 4 2 53.50 29.80 1.7127 1 5 0 53.55 16.17 1.7113 3 2 3 53.59 1.43 1.7100 2 1 4 53.61 9.09 1.7096 0 5 1 54.05 1.11 1.6966 3 4 0 54.91 2.09 1.6722 1 5 1 55.44 16.36 1.6572 3 4 1 55.48 10.37 1.6564 4 3 0 55.62 6.99 1.6525 4 2 2 56.26 8.18 1.6351 1 4 3 56.83 2.17 1.6200 2 2 4 56.84 2.38 1.6197 4 3 1 57.34 1.23 1.6069 2 5 0 58.17 3.08 1.5859 4 0 3 58.32 5.61 1.5822 5 1 0 58.89 8.93 1.5683 3 3 3 58.98 1.86 1.5661 1 5 2 59.21 1.35 1.5606 4 1 3 59.49 14.18 1.5538 3 4 2 59.65 1.84 1.5501 5 1 1 59.89 2.42 1.5444 3 1 4 60.77 2.88 1.5242 0 1 5 60.83 1.01 1.5227 4 3 2 61.39 1.28 1.5101 5 2 0 62.26 13.40 1.4913 4 2 3 62.71 1.16 1.4815 4 4 0 64.22 1.70 1.4503 0 4 4 64.51 15.52 1.4445 2 0 5 64.66 9.77 1.4415 3 5 1 64.88 1.76 1.4372 1 6 0 64.94 6.34 1.4360 1 2 5 65.39 3.32 1.4273 1 4 4 65.49 7.12 1.4253 2 1 5 66.13 1.20 1.4131 1 6 1 66.46 6.04 1.4068 5 2 2 67.14 1.15 1.3942 4 0 4 67.16 13.69 1.3938 4 3 3 67.80 1.74 1.3822 3 3 4 68.32 6.45 1.3730 2 6 0 68.38 1.05 1.3719 2 2 5 68.38 4.30 1.3718 3 5 2 68.62 4.45 1.3677 0 3 5 68.68 3.05 1.3666 0 6 2 69.72 1.98 1.3487 5 1 3 69.81 2.00 1.3473 1 6 2 70.94 2.31 1.3286 4 2 4 71.15 4.32 1.3251 6 1 0 71.15 1.74 1.3251 3 1 5 71.39 1.42 1.3213 4 5 0 71.42 1.72 1.3209 6 0 1 72.53 2.20 1.3032 5 2 3 72.96 6.81 1.2967 5 4 0 73.14 1.77 1.2939 2 6 2 73.41 5.24 1.2898 0 0 6 73.88 1.89 1.2827 3 6 0 73.90 1.72 1.2824 1 5 4 73.94 1.04 1.2818 3 2 5 74.14 3.22 1.2789 5 4 1 74.38 5.22 1.2753 3 5 3 75.12 1.42 1.2647 6 2 1 75.57 4.46 1.2583 4 3 4 75.76 1.52 1.2555 1 6 3 77.13 5.77 1.2367 5 3 3 77.66 4.35 1.2295 5 4 2 77.76 1.42 1.2282 2 0 6 77.89 4.65 1.2265 4 0 5 78.02 4.40 1.2248 5 1 4 78.51 3.18 1.2183 3 3 5 78.62 1.66 1.2169 6 2 2 78.79 1.29 1.2147 4 1 5 79.00 6.99 1.2120 2 6 3 79.47 1.17 1.2060 2 4 5 80.80 3.33 1.1895 6 0 3 81.15 2.77 1.1852 5 5 0 81.49 1.78 1.1811 4 2 5 81.72 10.46 1.1784 1 7 2 82.65 4.54 1.1675 1 3 6 82.80 1.35 1.1658 0 6 4 83.11 4.37 1.1621 6 3 2 83.28 3.56 1.1602 0 5 5 83.99 3.53 1.1522 3 1 6 84.34 1.72 1.1483 1 5 5 84.78 7.62 1.1435 3 4 5 85.17 1.44 1.1393 7 1 0 85.83 2.40 1.1322 2 3 6 86.01 4.96 1.1303 4 6 2 86.31 1.61 1.1271 7 1 1 86.66 2.50 1.1235 3 2 6 87.43 3.14 1.1155 1 7 3 88.34 2.27 1.1064 5 1 5 89.31 2.92 1.0969 0 1 7 89.45 4.70 1.0955 0 8 0 89.72 1.10 1.0929 7 1 2 89.91 1.26 1.0911 4 5 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.