Joesmithite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120155 Moore P B, Davis A M, Van Derveer D G, Sen Gutpa P K Mineralogy and Petrology 48 (1993) 97-113 Joesmithite, a plumbous amphibole revisited and comments on bond valences Locality: Langban, Sweden _database_code_amcsd 0014625 CELL PARAMETERS: 9.8410 17.9030 5.2410 90.000 105.020 90.000 SPACE GROUP: P2/a ATOM X Y Z OCCUPANCY ISO(B) Pb 0.25000 0.28331 0.00000 0.928 1.530 K 0.25000 0.28331 0.00000 0.072 1.530 Mg 0.75000 0.34250 0.50000 0.291 0.280 Fe 0.75000 0.34250 0.50000 0.709 0.280 Mg 0.75000 0.16190 0.50000 0.879 0.390 Fe 0.75000 0.16190 0.50000 0.121 0.390 Fe 0.75000 0.42766 0.00000 1.000 0.400 Mg 0.75000 0.07250 0.00000 0.864 0.320 Fe 0.75000 0.07250 0.00000 0.136 0.320 Mg 0.75000 0.25590 0.00000 0.517 0.380 Fe 0.75000 0.25590 0.00000 0.483 0.380 Ca 0.25000 0.45780 0.50000 0.980 0.540 Na 0.25000 0.45780 0.50000 0.020 0.540 Ca 0.25000 0.03030 0.50000 0.920 0.550 Na 0.25000 0.03030 0.50000 0.080 0.550 Si 0.46200 0.08020 0.18910 1.000 0.310 Si 0.47160 0.17000 0.69580 1.000 0.330 Si 0.45930 0.42120 0.17680 1.000 0.350 Si 0.47420 0.33620 0.68500 0.153 1.700 Be 0.47420 0.33620 0.68500 0.847 1.700 O 0.63090 0.42620 0.26580 1.000 0.500 O 0.64440 0.34290 -0.22730 1.000 0.600 OH 0.64110 0.25350 0.28900 1.000 0.600 O 0.64000 0.16460 -0.21890 1.000 0.600 O 0.63010 0.07830 0.27200 1.000 0.600 O 0.38210 0.49780 0.20900 1.000 0.600 O 0.39980 0.38790 -0.12560 1.000 0.300 O 0.40860 0.36220 0.37220 1.000 0.600 O 0.41850 0.25260 0.71700 1.000 0.800 O 0.40440 0.11490 -0.11700 1.000 0.600 O 0.40830 0.13750 0.39320 1.000 0.600 O 0.38370 0.00430 0.20780 1.000 0.700 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 16 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 13.76406880 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 4.94 55.24 17.9030 0 1 0 9.88 18.73 8.9515 0 2 0 10.54 13.86 8.3950 1 1 0 13.59 2.88 6.5165 1 2 0 14.84 10.83 5.9677 0 3 0 17.52 29.43 5.0619 0 0 1 17.55 23.86 5.0541 1 3 0 18.21 7.14 4.8710 0 1 1 18.28 20.38 4.8540 -1 1 1 18.67 48.90 4.7524 2 0 0 19.32 14.63 4.5933 2 1 0 20.15 17.88 4.4062 0 2 1 20.21 12.02 4.3936 -1 2 1 21.17 19.83 4.1975 2 2 0 21.95 19.20 4.0493 1 4 0 22.09 15.32 4.0240 -2 0 1 22.49 32.29 3.9532 1 1 1 22.65 2.94 3.9260 -2 1 1 23.04 8.20 3.8603 0 3 1 23.09 3.76 3.8518 -1 3 1 23.94 25.82 3.7176 2 3 0 24.10 1.27 3.6924 1 2 1 24.25 20.96 3.6702 -2 2 1 24.87 5.09 3.5806 0 5 0 26.58 12.55 3.3530 0 4 1 26.58 87.45 3.3530 1 3 1 26.60 6.53 3.3507 1 5 0 26.63 34.06 3.3474 -1 4 1 26.72 5.02 3.3363 -2 3 1 27.37 35.80 3.2582 2 4 0 28.61 4.52 3.1198 3 1 0 28.91 3.77 3.0883 2 0 1 29.55 15.52 3.0227 -3 1 1 29.74 10.11 3.0044 1 4 1 29.86 7.85 2.9924 -2 4 1 29.92 1.26 2.9867 3 2 0 29.95 3.76 2.9838 0 6 0 30.58 12.15 2.9232 0 5 1 30.62 50.26 2.9194 2 2 1 31.28 10.70 2.8598 2 5 0 31.42 12.51 2.8468 1 6 0 31.98 28.14 2.7983 3 3 0 32.65 1.35 2.7428 2 3 1 32.84 49.83 2.7276 -3 3 1 33.39 31.53 2.6835 1 5 1 33.50 8.22 2.6749 -2 5 1 34.59 3.16 2.5928 -1 1 2 34.69 7.95 2.5859 3 4 0 34.90 36.78 2.5705 0 6 1 34.94 7.78 2.5680 -1 6 1 35.09 9.30 2.5576 0 7 0 35.31 8.58 2.5419 2 4 1 35.47 1.92 2.5310 0 0 2 35.48 6.80 2.5298 -3 4 1 35.61 59.37 2.5214 -2 0 2 35.83 2.20 2.5061 0 1 2 36.91 5.03 2.4355 0 2 2 37.04 2.12 2.4270 -2 2 2 37.41 1.97 2.4039 -4 0 1 37.43 4.07 2.4029 1 6 1 37.48 4.65 2.3993 -1 3 2 37.53 4.94 2.3967 3 1 1 37.86 9.49 2.3762 4 0 0 37.92 8.29 2.3728 3 5 0 38.50 6.19 2.3386 2 5 1 38.56 1.55 2.3348 3 2 1 38.64 5.70 2.3301 0 3 2 38.66 10.13 2.3292 -3 5 1 38.77 2.05 2.3226 -2 3 2 38.79 22.10 2.3217 -4 2 1 39.23 4.62 2.2967 4 2 0 39.47 2.83 2.2831 1 1 2 39.48 11.15 2.2827 0 7 1 39.51 3.87 2.2810 -1 7 1 39.86 2.89 2.2614 -1 4 2 40.03 9.46 2.2521 2 7 0 40.23 10.26 2.2414 3 3 1 40.88 2.18 2.2076 4 3 0 40.97 3.69 2.2031 0 4 2 41.09 11.69 2.1968 -2 4 2 41.45 7.63 2.1783 1 8 0 41.58 5.70 2.1722 3 6 0 41.85 7.26 2.1585 -2 7 1 42.07 3.13 2.1477 1 3 2 42.11 27.93 2.1459 2 6 1 42.26 3.75 2.1386 -3 6 1 42.31 10.84 2.1360 -3 3 2 42.49 7.36 2.1277 3 4 1 42.69 4.29 2.1178 -4 4 1 42.76 7.32 2.1146 -1 5 2 43.10 2.74 2.0988 4 4 0 43.80 3.96 2.0668 0 5 2 43.92 2.22 2.0616 -2 5 2 44.25 4.23 2.0470 1 4 2 44.28 1.49 2.0455 -1 8 1 44.48 3.78 2.0369 -3 4 2 44.72 23.88 2.0266 2 0 2 45.06 24.07 2.0120 -4 0 2 45.25 8.58 2.0041 3 5 1 45.36 1.56 1.9994 -4 1 2 45.44 3.63 1.9958 -4 5 1 45.58 2.62 1.9901 3 7 0 45.60 2.28 1.9892 0 9 0 45.83 2.13 1.9799 4 5 0 45.91 2.29 1.9766 2 2 2 46.08 8.29 1.9698 2 7 1 46.10 4.20 1.9689 -1 6 2 46.22 2.13 1.9641 4 0 1 46.25 1.93 1.9630 -4 2 2 46.35 3.80 1.9591 1 8 1 46.76 2.14 1.9425 -5 1 1 47.14 3.88 1.9277 -3 5 2 47.19 2.11 1.9259 -2 6 2 47.37 1.67 1.9190 2 3 2 47.39 1.11 1.9185 4 2 1 47.70 3.81 1.9065 -4 3 2 48.14 9.62 1.8903 5 1 0 48.45 2.00 1.8788 3 6 1 48.64 5.51 1.8720 -4 6 1 48.81 1.60 1.8656 4 3 1 49.01 1.26 1.8588 4 6 0 49.06 4.06 1.8570 -5 3 1 49.21 4.36 1.8514 0 9 1 49.24 4.57 1.8505 -1 9 1 49.68 3.10 1.8351 -4 4 2 49.69 1.11 1.8350 2 9 0 49.82 1.62 1.8303 -1 7 2 49.89 2.74 1.8279 3 8 0 50.05 3.47 1.8226 1 6 2 50.26 2.77 1.8154 -3 6 2 50.49 2.89 1.8077 -3 8 1 50.75 5.24 1.7990 0 7 2 50.76 1.93 1.7985 4 4 1 50.85 5.45 1.7956 -2 7 2 51.00 4.03 1.7908 -5 4 1 51.23 4.37 1.7832 -2 9 1 51.84 1.52 1.7637 2 5 2 51.98 2.09 1.7594 1 10 0 52.01 3.29 1.7582 3 1 2 52.15 2.40 1.7540 -4 5 2 52.22 4.70 1.7516 -4 7 1 52.28 1.02 1.7497 5 4 0 52.57 4.61 1.7408 4 7 0 52.65 1.56 1.7385 -2 0 3 52.84 3.03 1.7326 -1 1 3 53.19 3.16 1.7220 4 5 1 53.71 1.87 1.7066 -2 2 3 53.87 3.12 1.7018 -1 8 2 54.35 5.17 1.6878 0 10 1 54.38 1.51 1.6871 -1 10 1 54.54 1.19 1.6827 -5 3 2 54.66 1.85 1.6790 5 5 0 54.85 4.36 1.6737 -2 8 2 54.86 1.21 1.6736 -3 1 3 54.90 4.56 1.6723 2 9 1 54.94 10.29 1.6711 -1 3 3 55.41 9.20 1.6581 0 2 3 56.06 14.40 1.6406 4 6 1 56.15 1.75 1.6379 5 1 1 56.17 3.79 1.6377 1 10 1 56.17 1.35 1.6376 -6 0 1 56.24 1.35 1.6357 -2 10 1 56.28 1.60 1.6347 -5 6 1 56.34 1.45 1.6329 -5 4 2 56.49 5.05 1.6291 4 8 0 56.55 2.07 1.6275 0 11 0 56.74 1.28 1.6224 -1 4 3 56.81 1.61 1.6205 -2 4 3 56.91 1.01 1.6180 -3 3 3 57.43 1.67 1.6046 1 8 2 57.44 14.18 1.6042 1 11 0 57.48 1.98 1.6032 5 6 0 57.62 2.09 1.5997 -3 8 2 58.07 3.13 1.5884 2 7 2 58.18 2.29 1.5857 5 3 1 58.23 1.44 1.5844 3 5 2 58.24 8.29 1.5841 6 0 0 58.36 2.64 1.5813 -4 7 2 58.46 1.88 1.5788 0 4 3 58.67 2.97 1.5736 -3 4 3 59.00 7.64 1.5656 -1 5 3 59.07 2.04 1.5639 -2 5 3 59.16 1.95 1.5617 -2 9 2 59.28 1.10 1.5588 -4 2 3 59.29 1.28 1.5587 3 10 0 59.33 2.77 1.5577 4 7 1 59.82 3.01 1.5461 -3 10 1 59.90 10.13 1.5441 4 0 2 59.91 1.49 1.5439 5 4 1 60.09 1.17 1.5398 2 11 0 60.16 2.09 1.5381 1 3 3 60.37 11.80 1.5333 -6 0 2 60.40 2.95 1.5326 -4 9 1 60.46 1.20 1.5311 6 3 0 60.67 1.27 1.5263 0 5 3 60.72 1.32 1.5253 4 9 0 60.94 1.29 1.5202 3 6 2 61.31 1.57 1.5120 -5 6 2 61.38 1.83 1.5103 1 11 1 61.62 1.03 1.5051 1 9 2 61.76 15.47 1.5021 -2 6 3 61.86 2.19 1.4998 1 4 3 62.09 1.05 1.4949 4 3 2 62.10 1.77 1.4947 5 5 1 62.20 1.26 1.4924 -4 4 3 62.23 1.82 1.4919 0 12 0 62.35 1.78 1.4893 -6 5 1 62.87 1.40 1.4782 -1 10 2 63.32 1.51 1.4687 0 6 3 63.76 2.94 1.4597 4 4 2 63.77 1.20 1.4594 -5 1 3 64.30 1.85 1.4488 5 8 0 64.35 1.01 1.4478 -4 5 3 64.35 5.91 1.4477 3 11 0 64.79 1.32 1.4389 3 10 1 64.85 2.64 1.4378 -2 7 3 64.96 16.99 1.4356 -6 6 1 65.58 1.60 1.4234 2 12 0 65.65 4.03 1.4221 -5 3 3 65.78 1.02 1.4196 2 9 2 66.37 1.93 1.4084 0 7 3 66.91 1.10 1.3984 -4 6 3 66.95 1.04 1.3976 4 9 1 67.15 2.58 1.3940 6 2 1 67.55 1.74 1.3867 3 8 2 67.78 1.38 1.3826 -1 11 2 67.90 1.23 1.3804 -5 8 2 67.97 1.84 1.3791 -6 7 1 68.58 2.05 1.3683 -7 3 1 68.63 1.96 1.3674 -2 11 2 68.88 1.20 1.3632 2 5 3 68.89 1.61 1.3629 1 13 0 69.28 1.89 1.3562 5 1 2 69.33 1.49 1.3553 -5 5 3 69.84 1.81 1.3467 6 7 0 69.88 1.62 1.3460 -4 7 3 69.89 1.31 1.3459 6 4 1 70.08 1.18 1.3428 4 11 0 70.92 5.99 1.3289 1 11 2 70.94 1.54 1.3285 -1 13 1 71.06 1.63 1.3265 -6 2 3 71.09 6.51 1.3262 -3 11 2 71.09 3.84 1.3261 5 3 2 71.22 1.89 1.3240 7 3 0 71.35 1.60 1.3219 4 7 2 71.37 3.82 1.3217 2 6 3 71.78 1.70 1.3151 -6 7 2 72.09 1.24 1.3102 -2 0 4 72.19 3.66 1.3086 -7 5 1 72.53 1.21 1.3033 5 10 0 73.18 2.26 1.2933 -3 1 4 73.61 1.71 1.2868 0 9 3 73.71 3.51 1.2852 0 12 2 73.80 1.90 1.2840 -2 12 2 74.26 1.02 1.2772 2 7 3 74.78 2.97 1.2695 -1 3 4 75.06 3.46 1.2655 0 0 4 75.10 1.17 1.2649 -6 8 2 75.15 1.08 1.2642 -7 5 2 75.24 1.26 1.2630 3 13 0 75.40 4.43 1.2607 -4 0 4 75.62 1.11 1.2575 3 10 2 76.30 1.22 1.2481 -1 10 3 76.89 2.15 1.2398 0 14 1 76.98 1.24 1.2386 -4 9 3 77.21 1.24 1.2356 6 7 1 78.26 1.75 1.2216 4 2 3 78.48 3.87 1.2187 -2 14 1 78.51 1.45 1.2183 -8 2 1 78.55 1.36 1.2177 0 4 4 79.21 1.88 1.2092 6 0 2 79.28 1.31 1.2084 -6 10 1 79.29 1.83 1.2083 7 3 1 80.18 1.23 1.1970 3 11 2 80.21 1.03 1.1967 3 13 1 80.51 6.60 1.1930 -5 11 2 80.91 3.35 1.1881 8 0 0 81.09 1.43 1.1859 -4 10 3 81.43 1.74 1.1818 1 13 2 83.17 3.20 1.1614 -1 15 1 83.23 1.56 1.1608 -8 4 2 84.10 1.25 1.1510 6 9 1 84.10 5.00 1.1510 2 0 4 85.29 1.83 1.1380 2 10 3 88.16 2.09 1.1082 -6 4 4 88.39 2.44 1.1059 5 3 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.