Krupkaite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R100098 Topa D, Makovicky E, Balic-Zunic T The Canadian Mineralogist 40 (2002) 1147-1159 The structural role of excess Cu and Pb in gladite and krupkaite based on new refinements of their structure Sample: bd50 _database_code_amcsd 0005783 CELL PARAMETERS: 4.0190 11.2360 11.5700 90.000 90.000 90.000 SPACE GROUP: Pmc2_1 ATOM X Y Z OCCUPANCY ISO(B) Bi 0.00000 0.92106 0.42767 1.000 2.550 Bi 0.50000 0.56344 0.39079 1.000 2.606 Bi 0.50000 0.21048 0.56429 1.000 2.779 Pb 0.00000 0.25070 0.23570 1.000 3.008 Cu 0.00000 0.46120 0.63860 1.000 3.079 S 0.50000 0.80210 0.53040 1.000 2.448 S 0.50000 0.11040 0.36290 1.000 2.369 S 0.50000 0.44470 0.19200 1.000 2.606 S 0.00000 0.69010 0.28820 1.000 2.290 S 0.00000 0.37510 0.45630 1.000 2.527 S 0.00000 0.05310 0.62410 1.000 2.211 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 3 +/- 10 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 78.11174614 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.87 1.91 11.2360 0 1 0 10.98 2.88 8.0605 0 1 1 15.32 12.37 5.7850 0 0 2 15.77 1.76 5.6180 0 2 0 17.24 19.10 5.1433 0 1 2 22.06 52.04 4.0303 0 2 2 22.12 1.13 4.0190 1 0 0 23.51 24.63 3.7842 1 1 0 23.76 11.34 3.7453 0 3 0 24.40 100.00 3.6478 0 1 3 24.75 52.48 3.5967 1 1 1 24.99 84.76 3.5633 0 3 1 27.01 21.07 3.3006 1 0 2 28.06 11.57 3.1796 0 2 3 28.18 63.03 3.1668 1 1 2 28.37 89.60 3.1456 1 2 1 28.39 6.00 3.1439 0 3 2 30.91 4.59 2.8925 0 0 4 31.43 90.66 2.8458 1 2 2 31.86 4.62 2.8090 0 4 0 31.95 2.78 2.8012 0 1 4 32.68 17.18 2.7400 1 3 0 32.81 4.29 2.7297 0 4 1 33.35 2.51 2.6868 0 3 3 33.61 38.95 2.6662 1 3 1 34.89 47.57 2.5717 0 2 4 35.53 16.30 2.5269 0 4 2 36.02 21.00 2.4936 1 2 3 36.28 4.70 2.4763 1 3 2 38.34 26.72 2.3477 1 0 4 39.20 25.80 2.2981 1 1 4 39.36 2.75 2.2893 0 3 4 39.70 5.70 2.2706 0 4 3 39.77 1.07 2.2664 0 1 5 39.92 23.69 2.2581 1 4 1 40.38 7.14 2.2337 1 3 3 40.91 3.25 2.2060 0 5 1 41.70 10.54 2.1662 1 2 4 42.24 7.75 2.1396 0 2 5 42.25 20.97 2.1392 1 4 2 43.19 4.34 2.0947 0 5 2 44.99 3.24 2.0151 0 4 4 45.12 35.42 2.0095 2 0 0 45.60 1.72 1.9892 1 3 4 45.90 33.43 1.9769 1 4 3 45.97 9.71 1.9742 1 1 5 46.11 10.99 1.9686 0 3 5 46.29 13.34 1.9614 1 5 0 46.79 22.76 1.9416 0 5 3 46.99 4.37 1.9338 1 5 1 47.13 10.08 1.9283 0 0 6 47.86 1.71 1.9005 0 1 6 47.92 1.21 1.8982 2 0 2 48.18 9.61 1.8886 1 2 5 48.62 7.90 1.8727 0 6 0 48.65 1.91 1.8717 2 1 2 49.04 4.75 1.8575 1 5 2 49.29 2.70 1.8486 0 6 1 50.01 2.70 1.8239 0 2 6 50.68 1.63 1.8014 1 4 4 50.77 9.11 1.7984 2 2 2 51.28 2.65 1.7816 0 6 2 51.50 3.29 1.7746 0 5 4 51.62 2.04 1.7707 2 3 0 51.71 12.03 1.7679 1 3 5 51.95 19.74 1.7601 2 1 3 52.26 18.00 1.7503 2 3 1 52.33 4.86 1.7483 1 5 3 52.64 9.86 1.7386 1 0 6 53.32 5.34 1.7181 1 1 6 53.44 2.00 1.7144 0 3 6 53.98 2.60 1.6987 2 2 3 54.02 1.32 1.6974 1 6 0 54.17 1.38 1.6932 2 3 2 54.65 5.02 1.6795 1 6 1 55.31 2.47 1.6609 1 2 6 55.70 1.30 1.6503 2 0 4 56.29 1.32 1.6344 2 4 0 56.37 5.05 1.6321 1 4 5 56.90 1.41 1.6183 2 4 1 58.01 2.55 1.5899 0 7 1 58.01 1.43 1.5898 0 4 6 58.18 1.06 1.5857 0 2 7 58.27 15.51 1.5834 2 2 4 58.53 2.72 1.5770 1 3 6 58.70 5.37 1.5728 2 4 2 58.74 2.78 1.5720 0 6 4 59.79 2.70 1.5467 0 7 2 61.19 8.75 1.5147 1 1 7 61.30 5.78 1.5122 0 3 7 61.39 1.08 1.5102 2 3 4 61.63 2.32 1.5048 2 4 3 62.03 1.84 1.4962 1 5 5 62.52 1.44 1.4855 2 5 1 62.86 2.53 1.4784 1 7 1 63.02 2.67 1.4750 1 2 7 63.51 3.39 1.4648 2 2 5 63.55 4.31 1.4640 1 6 4 63.58 1.52 1.4634 0 5 6 63.96 1.05 1.4557 0 6 5 64.23 1.94 1.4501 2 5 2 64.56 7.44 1.4435 1 7 2 65.02 1.50 1.4344 0 1 8 65.53 2.72 1.4245 0 4 7 65.61 1.56 1.4229 2 4 4 66.49 5.52 1.4062 2 3 5 66.79 1.21 1.4006 0 2 8 67.02 11.29 1.3963 2 5 3 67.29 5.19 1.3913 2 0 6 67.35 3.59 1.3904 1 7 3 68.20 3.22 1.3751 1 5 6 68.49 4.17 1.3700 2 6 0 68.56 2.16 1.3687 1 6 5 68.78 1.77 1.3649 0 8 2 69.03 1.48 1.3605 2 6 1 69.61 1.36 1.3505 2 2 6 70.04 2.64 1.3434 0 6 6 70.08 1.16 1.3427 1 4 7 70.66 1.52 1.3331 2 6 2 70.84 1.88 1.3302 2 5 4 71.10 1.12 1.3259 1 8 0 71.16 7.47 1.3250 1 7 4 71.31 4.29 1.3226 1 2 8 71.37 1.59 1.3215 3 1 1 71.49 1.07 1.3197 0 8 3 71.64 1.79 1.3172 1 8 1 72.47 1.22 1.3043 2 3 6 72.98 2.44 1.2964 3 1 2 73.07 3.36 1.2949 3 2 1 74.25 2.37 1.2772 0 1 9 74.47 1.58 1.2741 1 6 6 74.66 3.88 1.2713 3 2 2 75.17 4.47 1.2639 1 5 7 75.20 1.47 1.2634 0 8 4 75.87 1.81 1.2540 3 3 1 76.38 1.61 1.2468 2 7 1 76.79 1.47 1.2412 0 9 1 77.02 1.88 1.2381 2 6 4 77.28 1.27 1.2346 3 2 3 77.95 1.85 1.2257 2 7 2 78.02 2.75 1.2247 1 4 8 78.72 1.79 1.2156 3 0 4 79.27 1.94 1.2086 3 1 4 79.29 4.06 1.2083 2 3 7 79.74 1.80 1.2026 3 4 1 80.57 1.54 1.1922 1 9 0 81.09 1.16 1.1860 1 9 1 81.24 1.17 1.1842 1 6 7 81.28 1.62 1.1836 3 4 2 81.34 1.12 1.1830 2 5 6 82.52 1.31 1.1690 0 4 9 82.65 1.12 1.1675 2 1 8 82.95 1.51 1.1640 1 5 8 82.97 1.34 1.1638 1 3 9 83.11 2.15 1.1621 2 4 7 83.85 3.29 1.1538 3 4 3 84.13 1.30 1.1507 3 5 0 85.52 1.04 1.1355 3 2 5 86.13 1.45 1.1291 2 8 2 86.76 1.44 1.1224 1 4 9 87.30 2.21 1.1168 2 6 6 87.79 2.43 1.1118 1 0 10 88.22 1.49 1.1075 3 3 5 88.97 1.26 1.1002 3 0 6 89.12 1.19 1.0987 0 9 5 89.76 2.18 1.0925 1 8 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.