Roeblingite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern Moore P B, Shen J American Mineralogist 69 (1984) 1173-1179 Roeblingite, Pb2Ca6(SO4)2(OH)2(H2O)4[Mn(Si3O9)2]: Its crystal structure and comments on the lone pair effect CELL PARAMETERS: 13.25872 8.310250 13.09916 90.00000 105.3884 90.00000 SPACE GROUP: C2/m X-RAY WAVELENGTH: 1.541838 2-THETA INTENSITY D-SPACING H K L 6.98 1.98 12.6295 0 0 1 12.68 54.77 6.9674 1 1 0 13.57 100.00 6.5120 -1 1 1 13.74 55.01 6.4319 -2 0 1 14.00 11.62 6.3148 0 0 2 16.89 19.37 5.2410 -2 0 2 17.10 27.68 5.1763 2 0 1 20.27 12.53 4.3747 1 1 2 21.07 17.90 4.2098 0 0 3 21.35 40.79 4.1551 0 2 0 22.49 35.40 3.9470 0 2 1 22.23 17.25 3.9935 2 0 2 22.81 21.19 3.8936 -3 1 1 23.01 8.47 3.8587 -1 1 3 23.43 17.91 3.7917 3 1 0 24.33 27.87 3.6537 -3 1 2 25.49 28.84 3.4902 -2 2 1 25.63 1.00 3.4711 0 2 2 26.05 39.10 3.4162 3 1 1 26.23 8.80 3.3925 1 1 3 26.86 6.53 3.3144 -4 0 1 27.35 10.44 3.2560 -2 2 2 27.66 87.04 3.2209 -3 1 3 27.70 1.92 3.2160 -4 0 2 27.49 35.93 3.2403 2 2 1 27.96 14.93 3.1864 -2 0 4 28.23 21.17 3.1574 0 0 4 29.28 47.32 3.0463 -1 1 4 30.25 5.41 2.9503 -4 0 3 30.18 79.23 2.9573 0 2 3 30.18 21.91 2.9571 3 1 2 30.82 2.10 2.8977 -2 2 3 30.58 45.39 2.9194 4 0 1 31.02 49.37 2.8793 2 2 2 32.29 3.54 2.7691 -3 1 4 32.75 7.09 2.7312 1 1 4 33.05 2.88 2.7073 1 3 0 33.42 16.65 2.6781 -1 3 1 34.22 11.57 2.6171 1 3 1 34.50 1.44 2.5964 -2 0 5 34.57 2.66 2.5911 -4 2 1 34.61 1.04 2.5882 4 0 2 35.25 37.40 2.5432 -4 2 2 35.29 8.67 2.5405 -1 3 2 35.50 3.57 2.5259 0 0 5 35.56 2.02 2.5214 -5 1 1 35.84 1.29 2.5026 -5 1 2 35.36 1.01 2.5354 3 1 3 35.98 2.07 2.4930 -1 1 5 35.71 2.96 2.5114 2 2 3 36.80 10.28 2.4391 1 3 2 36.73 17.98 2.4436 5 1 0 37.34 4.38 2.4056 -4 2 3 37.53 14.01 2.3933 -5 1 3 37.80 14.76 2.3770 -3 1 5 37.61 13.00 2.3888 4 2 1 38.46 4.12 2.3376 -1 3 3 39.10 3.19 2.3008 -4 0 5 39.30 12.66 2.2896 -3 3 2 39.63 2.60 2.2717 1 1 5 40.50 10.44 2.2248 -5 1 4 39.63 4.43 2.2717 4 0 3 40.66 1.74 2.2165 -4 2 4 40.45 1.65 2.2276 3 3 1 40.57 1.29 2.2210 1 3 3 40.94 20.76 2.2019 -2 2 5 41.00 19.48 2.1988 -6 0 1 41.40 5.03 2.1784 -2 0 6 41.55 4.47 2.1707 -3 3 3 41.04 6.95 2.1968 4 2 2 41.74 3.13 2.1613 2 0 5 42.71 38.05 2.1148 -1 3 4 42.37 2.29 2.1306 6 0 0 43.00 2.25 2.1009 -1 1 6 42.92 6.63 2.1049 0 0 6 43.51 18.54 2.0776 0 4 0 43.36 6.83 2.0843 3 3 2 43.94 14.50 2.0581 -3 1 6 44.13 1.13 2.0500 0 4 1 44.49 1.99 2.0340 -6 0 4 44.93 1.11 2.0151 -3 3 4 45.28 1.72 2.0004 1 3 4 45.85 6.57 1.9770 -2 4 1 45.93 1.09 1.9735 0 4 2 45.37 2.12 1.9967 4 0 4 46.60 1.69 1.9468 -6 2 2 46.69 2.13 1.9434 -6 2 1 47.00 10.23 1.9314 -2 4 2 46.80 8.62 1.9388 1 1 6 47.08 2.06 1.9281 2 4 1 47.95 1.84 1.8952 -6 0 5 47.46 10.16 1.9134 -5 3 1 47.79 3.40 1.9009 -1 3 5 47.36 6.34 1.9174 2 2 5 47.47 3.60 1.9132 5 1 3 47.93 7.29 1.8959 6 2 0 47.69 14.00 1.9049 3 1 5 48.42 1.02 1.8777 0 2 6 48.39 3.33 1.8788 5 3 0 48.83 3.57 1.8630 0 4 3 49.04 8.69 1.8556 -5 3 3 49.25 6.02 1.8480 -3 3 5 49.26 1.12 1.8479 -2 4 3 48.53 4.02 1.8738 6 0 2 49.30 13.10 1.8462 -7 1 2 49.39 13.13 1.8431 2 4 2 49.86 10.57 1.8269 -6 2 4 50.13 5.09 1.8178 -4 2 6 49.68 4.78 1.8331 -7 1 1 50.05 1.45 1.8205 -7 1 3 50.32 7.81 1.8113 -1 1 7 51.05 2.78 1.7872 -4 0 7 50.27 1.40 1.8131 6 2 1 51.46 1.48 1.7737 -5 3 4 50.67 19.37 1.7997 4 2 4 51.87 4.54 1.7606 -7 1 4 52.31 2.63 1.7470 -6 0 6 52.37 3.01 1.7451 -4 4 2 51.68 2.60 1.7667 4 0 5 53.05 2.10 1.7243 -6 2 5 52.68 1.80 1.7355 0 4 4 52.71 3.63 1.7347 2 4 3 52.81 2.06 1.7316 5 1 4 53.92 1.65 1.6987 -4 4 3 53.01 3.00 1.7254 6 0 3 54.37 9.71 1.6857 -3 3 6 53.59 7.27 1.7081 6 2 2 53.67 1.98 1.7060 7 1 1 54.71 4.76 1.6760 -7 1 5 54.12 12.01 1.6927 4 4 1 54.00 5.98 1.6963 2 2 6 55.01 2.97 1.6676 -5 1 7 54.27 2.68 1.6884 1 1 7 54.58 1.24 1.6797 3 1 6 55.95 8.06 1.6418 -4 2 7 55.46 3.14 1.6549 0 2 7 55.80 3.10 1.6458 -8 0 3 55.71 1.01 1.6482 1 5 0 55.96 5.17 1.6415 -1 5 1 56.12 5.75 1.6371 -2 0 8 56.46 3.02 1.6280 -4 4 4 56.68 1.49 1.6222 -2 4 5 57.45 3.26 1.6024 -6 0 7 56.83 1.67 1.6183 1 3 6 56.91 2.06 1.6163 2 4 4 57.36 1.16 1.6045 0 4 5 57.12 1.55 1.6107 7 1 2 57.41 13.62 1.6033 5 3 3 57.94 2.43 1.5900 -1 1 8 57.61 4.58 1.5983 3 3 5 57.80 5.35 1.5935 6 2 3 58.39 3.00 1.5787 0 0 8 59.12 2.82 1.5610 -5 3 6 59.03 5.56 1.5632 -7 3 2 59.37 1.07 1.5551 -3 5 1 59.36 5.10 1.5552 -7 3 1 59.93 4.92 1.5419 -1 3 7 60.07 1.77 1.5386 -3 5 2 60.43 1.05 1.5302 -8 2 3 60.63 1.26 1.5258 -8 2 1 60.91 3.42 1.5193 3 5 1 61.32 5.34 1.5101 -6 4 1 62.01 1.18 1.4951 -6 2 7 61.63 1.05 1.5034 -2 4 6 61.74 6.78 1.5009 -3 5 3 62.15 1.43 1.4920 -6 4 3 61.88 2.54 1.4978 2 4 5 62.62 3.41 1.4820 -1 5 4 62.36 2.11 1.4874 6 4 0 62.18 3.02 1.4914 8 2 0 63.26 1.36 1.4684 -6 0 8 62.16 1.17 1.4918 5 3 4 62.78 2.25 1.4786 0 4 6 62.91 2.93 1.4758 0 2 8 63.12 2.56 1.4714 3 5 2 63.88 10.87 1.4558 -7 3 5 63.48 1.32 1.4639 1 3 7 64.22 1.56 1.4488 -4 4 6 64.33 3.76 1.4467 -9 1 3 64.19 1.65 1.4493 -9 1 2 63.76 1.30 1.4582 3 3 6 63.68 1.64 1.4597 8 0 2 65.05 2.19 1.4324 -4 0 9 64.61 1.14 1.4410 1 5 4 65.14 5.44 1.4306 -3 1 9 64.68 2.47 1.4396 4 4 4 65.38 2.36 1.4260 5 1 6 66.74 1.89 1.4001 -6 4 5 65.78 3.31 1.4183 4 0 7 67.28 5.74 1.3901 -8 2 6 66.83 2.18 1.3984 -1 3 8 67.59 2.82 1.3845 -6 2 8 67.10 4.76 1.3935 5 5 0 66.74 2.14 1.4001 9 1 0 67.62 2.00 1.3840 -5 5 3 67.56 6.41 1.3850 0 6 0 67.80 1.76 1.3808 -3 5 5 68.31 4.56 1.3717 -7 1 8 69.32 1.06 1.3542 -4 2 9 69.28 2.08 1.3549 -4 4 7 69.03 1.08 1.3592 1 5 5 69.33 1.81 1.3540 -2 6 1 69.63 2.12 1.3489 -5 5 4 70.26 1.17 1.3383 -9 1 6 69.37 3.40 1.3533 9 1 1 70.28 2.92 1.3380 2 6 1 69.64 2.73 1.3488 3 1 8 70.24 1.33 1.3387 1 1 9 70.07 2.09 1.3416 7 3 3 70.67 1.29 1.3316 1 3 8 70.93 4.06 1.3274 6 4 3 71.66 3.38 1.3157 0 6 3 72.08 1.52 1.3090 -3 5 6 72.11 1.23 1.3086 2 6 2 72.77 1.76 1.2982 -4 0 10 72.80 1.65 1.2979 -9 3 3 72.67 1.53 1.2998 -9 3 2 73.31 2.55 1.2901 -8 4 3 73.97 2.30 1.2801 -9 1 7 73.56 1.12 1.2862 -3 3 9 72.64 3.12 1.3003 2 0 9 73.59 2.39 1.2859 -2 4 8 74.74 2.19 1.2689 -6 4 7 74.52 1.32 1.2721 -4 6 2 74.21 1.35 1.2767 1 5 6 74.65 1.10 1.2702 -2 6 4 74.77 1.12 1.2684 0 6 4 75.20 1.07 1.2622 -10 2 3 74.88 2.69 1.2668 3 5 5 75.08 2.67 1.2639 9 3 0 75.97 1.35 1.2513 -10 2 4 74.82 1.54 1.2677 6 2 6 76.13 3.51 1.2491 -7 5 2 75.97 2.15 1.2514 4 6 1 76.86 2.13 1.2391 -4 2 10 77.66 1.45 1.2283 -8 0 9 76.93 2.52 1.2381 -1 5 7 78.17 1.19 1.2216 -7 5 4 78.45 2.56 1.2179 -9 3 6 78.13 1.62 1.2220 -2 6 5 77.12 1.73 1.2355 8 2 4 77.85 1.86 1.2258 3 3 8 79.48 1.32 1.2047 -10 0 7 79.63 1.33 1.2028 -8 4 6 78.88 1.48 1.2123 1 1 10 78.72 1.03 1.2144 7 1 6 78.84 1.16 1.2128 8 0 5 80.97 1.25 1.1863 -11 1 4 80.30 1.47 1.1944 8 4 2 81.55 1.10 1.1793 -4 4 9 82.36 1.11 1.1697 -7 3 9 80.62 2.48 1.1905 5 3 7 81.96 2.28 1.1744 -11 1 1 82.67 1.29 1.1661 2 6 5 82.22 2.25 1.1713 4 4 7 83.09 1.38 1.1612 6 6 0 82.83 3.18 1.1642 8 2 5 84.56 2.12 1.1448 -6 6 4 84.95 3.00 1.1406 -2 2 11 85.18 1.96 1.1381 4 6 4 85.38 1.78 1.1359 2 2 10 86.50 1.64 1.1241 -3 7 3 87.27 2.82 1.1161 -1 7 4 87.50 2.57 1.1138 6 6 2 88.78 2.96 1.1009 -4 4 10 88.20 1.16 1.1067 0 2 11 89.89 1.23 1.0903 -9 1 10 89.42 2.15 1.0948 -4 6 7 89.54 2.35 1.0936 -3 5 9 88.66 1.91 1.1022 2 4 9 88.66 1.91 1.1022 2 4 9 XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.