Roeblingite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R140328 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 _database_code_amcsd 0000963 CELL PARAMETERS: 13.1820 8.2840 13.0790 90.000 105.290 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Pb 0.10100 0.00000 0.14500 1.000 1.047 Mn 0.00000 0.50000 0.50000 1.000 0.954 Ca 0.05490 0.50000 0.23710 1.000 0.994 Ca 0.30420 0.23060 0.33070 1.000 0.916 Si 0.26320 0.50000 0.48460 1.000 0.733 Si 0.06120 0.17320 0.36900 1.000 0.722 S 0.26260 0.50000 0.11230 1.000 1.005 O 0.22170 0.50000 0.35920 1.000 1.050 O 0.32240 0.00000 0.44720 1.000 1.376 O 0.15520 0.15800 0.48020 1.000 0.907 O 0.11730 0.19380 0.27420 1.000 1.092 O 0.48700 0.17680 0.37080 1.000 1.024 O -0.00110 0.00000 0.35710 1.000 0.539 O 0.28510 0.50000 0.00880 1.000 1.820 O 0.14750 0.50000 0.10180 1.000 2.283 O 0.31010 0.35810 0.17280 1.000 1.836 Wa 0.27540 0.00000 0.21430 1.000 0.812 Wa 0.44600 0.17420 0.09670 1.000 2.055 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 11 +/- 7 +/- 11 MAX. ABS. INTENSITY / VOLUME**2: 17.27655901 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.01 2.03 12.6160 0 0 1 12.75 55.39 6.9409 1 1 0 13.65 100.00 6.4886 -1 1 1 13.85 54.68 6.3956 -2 0 1 14.04 11.89 6.3080 0 0 2 16.99 19.12 5.2185 -2 0 2 17.19 28.77 5.1572 2 0 1 20.34 12.90 4.3659 1 1 2 21.13 18.32 4.2053 0 0 3 21.45 41.11 4.1420 0 2 0 22.32 18.03 3.9834 2 0 2 22.59 35.75 3.9353 0 2 1 22.96 21.23 3.8733 -3 1 1 23.10 8.51 3.8507 -1 1 3 23.58 18.25 3.7733 3 1 0 24.48 27.62 3.6360 -3 1 2 25.62 28.94 3.4766 -2 2 1 25.73 1.02 3.4623 0 2 2 26.19 40.42 3.4024 3 1 1 26.31 9.09 3.3871 1 1 3 27.06 6.56 3.2953 -4 0 1 27.49 10.42 3.2443 -2 2 2 27.62 36.74 3.2294 2 2 1 27.81 85.71 3.2076 -3 1 3 27.90 1.91 3.1978 -4 0 2 28.07 14.84 3.1788 -2 0 4 28.30 21.72 3.1540 0 0 4 29.37 47.73 3.0411 -1 1 4 30.29 80.59 2.9510 0 2 3 30.32 22.85 2.9476 3 1 2 30.45 5.32 2.9354 -4 0 3 30.76 47.10 2.9063 4 0 1 30.96 2.09 2.8886 -2 2 3 31.15 50.90 2.8711 2 2 2 32.44 3.48 2.7596 -3 1 4 32.84 7.33 2.7274 1 1 4 33.20 2.91 2.6984 1 3 0 33.57 16.76 2.6695 -1 3 1 34.37 11.72 2.6091 1 3 1 34.62 1.44 2.5912 -2 0 5 34.79 2.68 2.5787 -4 2 1 34.79 1.09 2.5786 4 0 2 35.44 8.72 2.5328 -1 3 2 35.46 37.26 2.5312 -4 2 2 35.50 1.06 2.5288 3 1 3 35.58 3.67 2.5232 0 0 5 35.81 2.04 2.5075 -5 1 1 35.84 3.07 2.5055 2 2 3 36.08 2.09 2.4892 -1 1 5 36.09 1.28 2.4887 -5 1 2 36.96 10.45 2.4322 1 3 2 36.98 18.38 2.4311 5 1 0 37.55 4.34 2.3950 -4 2 3 37.79 13.83 2.3808 -5 1 3 37.82 13.38 2.3791 4 2 1 37.96 14.58 2.3703 -3 1 5 38.62 4.15 2.3312 -1 3 3 39.30 3.14 2.2925 -4 0 5 39.51 12.67 2.2809 -3 3 2 39.73 2.69 2.2688 1 1 5 39.80 4.70 2.2648 4 0 3 40.65 1.68 2.2197 3 3 1 40.73 1.31 2.2154 1 3 3 40.75 10.24 2.2142 -5 1 4 40.88 1.71 2.2077 -4 2 4 41.09 20.77 2.1968 -2 2 5 41.24 7.24 2.1891 4 2 2 41.30 19.71 2.1863 -6 0 1 41.53 5.04 2.1746 -2 0 6 41.76 4.45 2.1629 -3 3 3 41.86 3.27 2.1582 2 0 5 42.66 2.35 2.1192 6 0 0 42.87 38.38 2.1096 -1 3 4 43.02 6.83 2.1027 0 0 6 43.12 2.29 2.0979 -1 1 6 43.56 7.01 2.0776 3 3 2 43.71 18.69 2.0710 0 4 0 44.11 14.37 2.0531 -3 1 6 44.32 1.14 2.0436 0 4 1 44.79 1.96 2.0233 -6 0 4 45.14 1.11 2.0085 -3 3 4 45.44 1.76 1.9960 1 3 4 45.54 2.24 1.9917 4 0 4 46.07 6.61 1.9703 -2 4 1 46.13 1.10 1.9677 0 4 2 46.92 1.69 1.9366 -6 2 2 46.92 8.99 1.9365 1 1 6 47.00 2.15 1.9335 -6 2 1 47.22 10.27 1.9250 -2 4 2 47.30 2.09 1.9218 2 4 1 47.50 1.01 1.9141 3 3 3 47.50 6.62 1.9140 2 2 5 47.70 3.77 1.9067 5 1 3 47.75 10.25 1.9048 -5 3 1 47.84 14.78 1.9013 3 1 5 47.96 3.44 1.8967 -1 3 5 48.24 7.46 1.8866 6 2 0 48.25 1.80 1.8861 -6 0 5 48.56 1.04 1.8749 0 2 6 48.68 3.39 1.8706 5 3 0 48.81 4.23 1.8658 6 0 2 49.03 3.61 1.8579 0 4 3 49.33 8.62 1.8474 -5 3 3 49.47 5.98 1.8425 -3 3 5 49.48 1.12 1.8421 -2 4 3 49.61 13.40 1.8375 2 4 2 49.66 13.12 1.8357 -7 1 2 50.03 4.85 1.8230 -7 1 1 50.18 10.40 1.8180 -6 2 4 50.35 5.02 1.8121 -4 2 6 50.41 1.43 1.8103 -7 1 3 50.45 7.96 1.8089 -1 1 7 50.57 1.45 1.8049 6 2 1 50.87 20.42 1.7950 4 2 4 51.25 2.74 1.7824 -4 0 7 51.76 1.47 1.7663 -5 3 4 51.86 2.78 1.7629 4 0 5 52.24 4.46 1.7511 -7 1 4 52.61 2.54 1.7395 -6 0 6 52.65 3.02 1.7383 -4 4 2 52.89 1.83 1.7312 0 4 4 52.93 3.72 1.7299 2 4 3 53.04 2.18 1.7265 5 1 4 53.29 3.18 1.7191 6 0 3 53.37 2.07 1.7165 -6 2 5 53.89 7.60 1.7012 6 2 2 54.01 2.05 1.6978 7 1 1 54.16 6.26 1.6935 2 2 6 54.20 1.64 1.6922 -4 4 3 54.40 12.27 1.6866 4 4 1 54.41 2.80 1.6864 1 1 7 54.59 9.68 1.6812 -3 3 6 54.74 1.31 1.6770 3 1 6 55.07 4.66 1.6675 -7 1 5 55.27 2.91 1.6621 -5 1 7 55.61 3.23 1.6526 0 2 7 55.97 1.01 1.6429 1 5 0 56.18 7.97 1.6373 -4 2 7 56.22 3.08 1.6363 -8 0 3 56.22 5.21 1.6363 -1 5 1 56.28 5.81 1.6347 -2 0 8 56.75 3.01 1.6221 -4 4 4 56.92 1.50 1.6178 -2 4 5 57.01 1.72 1.6153 1 3 6 57.13 2.12 1.6122 2 4 4 57.46 1.62 1.6038 7 1 2 57.58 1.18 1.6008 0 4 5 57.69 14.26 1.5979 5 3 3 57.75 3.17 1.5963 -6 0 7 57.82 4.79 1.5948 3 3 5 58.09 2.48 1.5880 -1 1 8 58.10 5.62 1.5878 6 2 3 58.53 1.01 1.5770 6 0 4 58.53 3.10 1.5770 0 0 8 59.42 5.58 1.5555 -7 3 2 59.42 2.77 1.5554 -5 3 6 59.66 1.08 1.5497 -3 5 1 59.75 5.17 1.5477 -7 3 1 60.12 5.00 1.5391 -1 3 7 60.37 1.78 1.5333 -3 5 2 60.87 1.05 1.5219 -8 2 3 61.05 1.28 1.5178 -8 2 1 61.21 3.47 1.5143 3 5 1 61.69 5.40 1.5035 -6 4 1 61.87 1.06 1.4997 -2 4 6 62.05 6.79 1.4958 -3 5 3 62.12 2.63 1.4943 2 4 5 62.34 1.16 1.4895 -6 2 7 62.44 1.23 1.4873 5 3 4 62.53 1.42 1.4855 -6 4 3 62.60 3.10 1.4839 8 2 0 62.73 2.15 1.4812 6 4 0 62.89 3.44 1.4779 -1 5 4 63.00 2.30 1.4755 0 4 6 63.08 3.02 1.4738 0 2 8 63.32 1.01 1.4688 7 3 1 63.42 2.62 1.4668 3 5 2 63.58 1.33 1.4634 -6 0 8 63.67 1.36 1.4614 1 3 7 63.98 1.36 1.4553 3 3 6 64.08 1.71 1.4531 8 0 2 64.28 10.67 1.4491 -7 3 5 64.52 1.55 1.4443 -4 4 6 64.68 1.66 1.4411 -9 1 2 64.82 3.75 1.4384 -9 1 3 64.88 1.16 1.4372 1 5 4 64.96 2.56 1.4356 4 4 4 65.28 2.17 1.4293 -4 0 9 65.35 5.45 1.4280 -3 1 9 65.62 2.51 1.4228 5 1 6 65.98 3.55 1.4158 4 0 7 67.04 2.23 1.3960 -1 3 8 67.12 1.87 1.3945 -6 4 5 67.22 2.20 1.3927 9 1 0 67.47 4.83 1.3882 5 5 0 67.73 5.60 1.3834 -8 2 6 67.89 6.46 1.3807 0 6 0 67.93 2.76 1.3798 -6 2 8 68.00 2.00 1.3786 -5 5 3 68.12 1.76 1.3766 -3 5 5 68.42 1.01 1.3712 8 2 2 68.69 4.43 1.3664 -7 1 8 69.31 1.10 1.3558 1 5 5 69.58 1.06 1.3511 -4 2 9 69.59 2.07 1.3510 -4 4 7 69.67 1.83 1.3496 -2 6 1 69.83 2.89 1.3469 3 1 8 69.85 3.54 1.3467 9 1 1 70.01 2.11 1.3439 -5 5 4 70.41 1.38 1.3372 1 1 9 70.45 2.20 1.3365 7 3 3 70.62 2.95 1.3337 2 6 1 70.73 1.03 1.3319 3 3 7 70.77 1.14 1.3313 -9 1 6 70.88 1.33 1.3295 1 3 8 71.30 4.22 1.3228 6 4 3 71.99 3.42 1.3118 0 6 3 72.40 1.52 1.3052 -3 5 6 72.45 1.24 1.3045 2 6 2 72.82 3.28 1.2988 2 0 9 73.03 1.76 1.2956 -4 0 10 73.20 1.54 1.2931 -9 3 2 73.33 1.65 1.2911 -9 3 3 73.80 2.55 1.2839 -8 4 3 73.83 1.13 1.2836 -3 3 9 73.86 2.42 1.2831 -2 4 8 74.49 2.23 1.2738 -9 1 7 74.49 1.39 1.2737 1 5 6 74.92 1.33 1.2676 -4 6 2 75.00 1.10 1.2664 -2 6 4 75.11 1.14 1.2648 0 6 4 75.14 1.64 1.2644 6 2 6 75.14 2.17 1.2643 -6 4 7 75.20 2.77 1.2635 3 5 5 75.60 2.73 1.2578 9 3 0 75.78 1.07 1.2552 -10 2 3 76.37 2.19 1.2471 4 6 1 76.56 1.34 1.2444 -10 2 4 76.61 3.53 1.2437 -7 5 2 77.14 2.12 1.2365 -4 2 10 77.23 2.56 1.2353 -1 5 7 77.55 1.83 1.2310 8 2 4 78.10 1.95 1.2237 3 3 8 78.11 1.41 1.2235 -8 0 9 78.50 1.63 1.2185 -2 6 5 78.66 1.19 1.2164 -7 5 4 79.00 2.51 1.2120 -9 3 6 79.08 1.10 1.2110 7 1 6 79.08 1.54 1.2110 1 1 10 79.25 1.23 1.2088 8 0 5 80.07 1.29 1.1985 -10 0 7 80.15 1.31 1.1975 -8 4 6 80.80 1.52 1.1895 8 4 2 80.93 2.61 1.1879 5 3 7 81.63 1.25 1.1795 -11 1 4 81.89 1.10 1.1763 -4 4 9 82.54 2.35 1.1688 4 4 7 82.61 2.32 1.1680 -11 1 1 82.81 1.09 1.1656 -7 3 9 83.03 1.32 1.1630 2 6 5 83.27 3.36 1.1604 8 2 5 83.58 1.40 1.1568 6 6 0 85.06 2.12 1.1404 -6 6 4 85.20 3.05 1.1389 -2 2 11 85.59 2.02 1.1347 4 6 4 85.62 1.85 1.1344 2 2 10 86.96 1.65 1.1204 -3 7 3 87.70 2.85 1.1128 -1 7 4 87.99 2.63 1.1099 6 6 2 88.45 1.19 1.1053 0 2 11 88.96 1.97 1.1003 2 4 9 89.15 2.97 1.0984 -4 4 10 89.36 1.63 1.0963 10 2 3 89.87 2.16 1.0915 -4 6 7 89.92 2.37 1.0910 -3 5 9 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.