Caledonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070321 Giacovazzo C, Menchetti S, Scordari F Acta Crystallographica B29 (1973) 1986-1990 The crystal structure of caledonite, Cu2Pb5(SO4)3CO3(OH)6 CELL PARAMETERS: 20.0990 7.1420 6.5630 90.000 90.000 90.000 SPACE GROUP: Pmn2_1 ATOM X Y Z OCCUPANCY ISO(B) Pb 0.50000 0.09180 0.50000 1.000 1.300 Pb 0.39960 0.41460 0.03980 1.000 1.000 Pb 0.33860 0.88700 0.06840 1.000 0.900 Cu 0.25110 0.49100 0.31210 1.000 0.900 Sl 0.50000 0.55880 0.55520 1.000 0.900 S 0.33670 0.12550 0.55660 1.000 0.900 OH 0.16400 0.37200 0.35200 1.000 0.200 OH 0.34000 0.60800 0.27400 1.000 1.200 OH 0.27500 0.35600 0.06000 1.000 0.500 O 0.50000 0.43000 0.72800 1.000 3.000 O 0.50000 0.43500 0.35800 1.000 0.300 O 0.44100 0.68400 0.55600 1.000 0.600 O 0.28400 0.27400 0.56600 1.000 1.200 O 0.30300 0.95000 0.51600 1.000 1.300 O 0.37500 0.10900 0.76300 1.000 2.300 O 0.38500 0.17200 0.39300 1.000 1.400 O 0.44600 0.75300 0.05100 1.000 1.000 O 0.50000 0.01500 0.13600 1.000 1.800 C 0.50000 0.84100 0.09700 1.000 1.300 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 18 +/- 6 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 74.59973123 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.16 7.01 6.7298 1 1 0 14.20 33.91 6.2388 1 0 1 17.65 6.49 5.0248 4 0 0 18.16 10.98 4.8863 3 1 0 18.36 16.42 4.8325 0 1 1 18.89 35.62 4.6986 1 1 1 18.93 97.57 4.6883 3 0 1 20.39 4.20 4.3551 2 1 1 22.69 9.69 3.9193 3 1 1 24.93 13.05 3.5710 0 2 0 25.33 4.68 3.5159 1 2 0 25.43 4.05 3.5031 5 1 0 25.57 1.86 3.4831 4 1 1 25.99 31.14 3.4279 5 0 1 26.61 5.02 3.3498 6 0 0 27.17 49.66 3.2815 0 0 2 28.32 28.38 3.1513 3 2 0 28.45 100.00 3.1367 0 2 1 28.62 6.29 3.1194 2 0 2 28.81 1.17 3.0992 1 2 1 28.89 16.25 3.0904 5 1 1 29.45 63.00 3.0328 6 1 0 29.84 4.03 2.9943 2 2 1 29.97 6.45 2.9818 0 1 2 30.30 3.06 2.9495 1 1 2 31.29 13.38 2.8586 2 1 2 31.49 7.31 2.8408 3 2 1 32.52 43.35 2.7531 6 1 1 32.59 11.30 2.7475 4 0 2 32.88 2.10 2.7242 3 1 2 33.57 6.52 2.6697 5 2 0 33.68 16.27 2.6608 4 2 1 34.99 13.84 2.5643 4 1 2 35.74 3.70 2.5124 8 0 0 36.33 8.21 2.4729 5 2 1 36.40 3.80 2.4684 7 1 1 37.49 10.50 2.3990 1 2 2 37.56 1.53 2.3949 5 1 2 37.79 2.50 2.3807 0 3 0 37.97 1.42 2.3700 8 1 0 38.06 6.11 2.3641 1 3 0 38.31 4.02 2.3493 2 2 2 38.40 5.05 2.3442 6 0 2 39.35 6.90 2.2896 6 2 1 39.65 39.61 2.2729 3 2 2 40.20 7.26 2.2433 3 3 0 40.50 32.70 2.2273 6 1 2 41.47 5.08 2.1776 4 2 2 41.52 5.83 2.1748 1 0 3 42.41 13.48 2.1315 9 1 0 42.59 2.15 2.1227 3 3 1 42.77 1.71 2.1142 9 0 1 43.50 6.89 2.0805 1 1 3 43.52 7.65 2.0796 3 0 3 43.71 9.29 2.0709 5 2 2 43.77 1.62 2.0683 7 1 2 44.07 2.96 2.0548 8 2 0 44.22 3.89 2.0484 5 3 0 44.23 1.76 2.0478 2 1 3 44.31 3.88 2.0444 4 3 1 44.70 22.84 2.0272 9 1 1 45.42 2.88 1.9967 3 1 3 46.30 2.10 1.9609 8 2 1 46.33 1.09 1.9597 6 2 2 46.96 1.61 1.9347 10 1 0 47.06 1.19 1.9311 4 1 3 47.31 6.60 1.9215 5 0 3 47.39 5.61 1.9182 1 3 2 48.82 18.43 1.8654 0 2 3 48.95 30.46 1.8609 6 3 1 49.09 4.23 1.8558 10 1 1 49.10 3.90 1.8556 5 1 3 49.20 3.46 1.8519 3 3 2 49.29 1.32 1.8487 7 2 2 49.71 1.94 1.8341 2 2 3 50.74 2.60 1.7992 4 3 2 50.81 1.08 1.7971 3 2 3 51.10 8.00 1.7875 9 1 2 51.16 4.39 1.7855 0 4 0 51.51 7.80 1.7742 6 1 3 52.31 5.05 1.7488 4 2 3 52.59 1.31 1.7401 7 0 3 52.68 5.12 1.7376 5 3 2 53.08 2.18 1.7253 3 4 0 53.16 4.31 1.7229 0 4 1 53.37 1.25 1.7166 1 4 1 53.46 2.97 1.7140 10 0 2 53.62 3.82 1.7091 11 1 1 54.00 1.28 1.6981 2 4 1 54.20 1.39 1.6923 10 2 1 54.21 1.73 1.6921 5 2 3 54.26 2.66 1.6907 7 1 3 54.54 3.65 1.6824 4 4 0 54.81 5.29 1.6749 12 0 0 54.97 6.31 1.6703 6 3 2 55.03 8.80 1.6686 3 4 1 55.10 9.89 1.6666 10 1 2 56.05 8.55 1.6408 0 0 4 56.39 2.79 1.6318 5 4 0 56.46 2.44 1.6298 6 2 3 56.50 8.18 1.6288 9 3 0 56.86 1.45 1.6193 2 0 4 57.61 1.35 1.6000 7 3 2 57.98 1.61 1.5905 2 3 3 58.30 2.05 1.5826 12 1 1 58.38 1.60 1.5808 9 3 1 58.59 3.41 1.5757 6 4 0 58.88 6.61 1.5684 0 4 2 59.24 1.38 1.5597 4 0 4 59.32 1.09 1.5579 11 1 2 59.86 3.33 1.5452 10 2 2 60.34 1.76 1.5339 4 3 3 60.64 3.17 1.5271 3 4 2 60.66 8.14 1.5267 9 1 3 60.79 2.33 1.5238 4 1 4 61.11 1.50 1.5164 12 2 0 61.96 1.24 1.4977 8 2 3 62.07 5.40 1.4954 10 3 1 62.23 2.34 1.4918 12 0 2 62.27 1.22 1.4909 0 2 4 62.46 2.66 1.4868 1 2 4 62.90 8.10 1.4775 12 2 1 63.14 1.06 1.4725 13 1 1 63.69 3.84 1.4611 5 4 2 63.73 4.43 1.4603 12 1 2 63.80 6.70 1.4589 9 3 2 63.97 3.84 1.4553 3 2 4 64.15 8.87 1.4517 6 3 3 64.26 1.36 1.4495 11 3 0 64.27 2.30 1.4493 10 1 3 64.58 8.32 1.4431 6 1 4 66.42 1.75 1.4075 14 1 0 66.94 2.51 1.3979 5 2 4 67.24 1.47 1.3924 1 5 1 67.74 2.25 1.3833 0 4 3 67.92 1.11 1.3800 1 4 3 68.14 1.92 1.3761 11 1 3 68.64 1.33 1.3673 10 2 3 68.69 1.88 1.3664 3 5 1 69.37 2.65 1.3547 3 4 3 69.71 1.47 1.3490 8 1 4 69.77 2.08 1.3479 1 3 4 69.96 1.38 1.3448 4 5 1 70.19 2.52 1.3410 12 3 1 71.10 1.95 1.3259 11 3 2 71.27 1.15 1.3232 7 2 4 71.85 2.62 1.3139 6 5 0 71.92 5.17 1.3129 15 0 1 72.11 1.12 1.3098 1 0 5 72.22 1.81 1.3081 10 4 1 72.73 2.23 1.3002 9 1 4 73.51 1.33 1.2883 1 1 5 73.52 1.16 1.2881 3 0 5 74.03 2.55 1.2806 5 3 4 74.68 1.01 1.2710 10 0 4 75.66 3.51 1.2570 10 3 3 75.83 3.10 1.2545 15 2 0 76.06 1.71 1.2514 10 1 4 76.32 1.38 1.2478 5 0 5 76.42 4.47 1.2463 12 2 3 77.46 1.07 1.2322 15 2 1 77.47 2.41 1.2320 0 2 5 77.69 1.69 1.2291 5 1 5 78.20 1.28 1.2224 7 3 4 78.26 1.18 1.2216 12 4 0 78.40 7.79 1.2198 6 5 2 79.28 1.59 1.2084 14 3 1 79.30 1.26 1.2081 0 4 4 79.58 1.59 1.2046 6 1 5 79.87 1.10 1.2009 12 4 1 80.22 2.24 1.1966 4 2 5 80.44 1.04 1.1939 1 5 3 81.29 4.49 1.1836 9 5 1 82.04 2.26 1.1746 4 4 4 82.16 1.53 1.1732 16 0 2 82.25 1.67 1.1721 12 0 4 82.28 5.29 1.1718 15 2 2 82.33 1.02 1.1712 0 6 1 82.76 1.63 1.1661 16 2 1 82.92 1.38 1.1643 10 5 0 83.57 1.18 1.1570 5 4 4 83.66 2.61 1.1559 9 3 4 83.86 1.62 1.1537 3 6 1 84.66 3.20 1.1448 12 4 2 84.86 2.29 1.1426 15 0 3 85.15 1.21 1.1395 10 4 3 85.43 1.24 1.1365 6 4 4 86.56 2.27 1.1245 5 6 1 86.94 1.32 1.1205 4 3 5 87.09 2.15 1.1190 0 6 2 87.22 1.30 1.1177 9 1 5 88.42 1.13 1.1056 6 6 1 89.27 1.20 1.0973 10 5 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.