Caledonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060506 Giacovazzo C, Menchetti S, Scordari F Acta Crystallographica B29 (1973) 1986-1990 The crystal structure of caledonite, Cu2Pb5(SO4)3CO3(OH)6 CELL PARAMETERS: 20.1000 7.1490 6.5670 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 WAVELENGTHS: 1.540562 1.544390 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 18 +/- 6 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 74.66981772 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.13 / 13.17 7.01 / 3.50 6.7356 1 1 0 14.18 / 14.21 33.86 / 16.93 6.2423 1 0 1 17.64 / 17.68 6.47 / 3.24 5.0250 4 0 0 18.13 / 18.18 10.96 / 5.48 4.8886 3 1 0 18.33 / 18.38 16.41 / 8.20 4.8363 0 1 1 18.86 / 18.90 35.59 / 17.79 4.7021 1 1 1 18.91 / 18.95 97.40 / 48.70 4.6899 3 0 1 20.36 / 20.41 4.20 / 2.10 4.3579 2 1 1 22.66 / 22.71 9.68 / 4.84 3.9214 3 1 1 24.89 / 24.95 13.05 / 6.53 3.5745 0 2 0 25.29 / 25.35 4.68 / 2.34 3.5193 1 2 0 25.40 / 25.46 4.05 / 2.02 3.5040 5 1 0 25.54 / 25.61 1.86 / 0.93 3.4846 4 1 1 25.97 / 26.03 31.09 / 15.54 3.4286 5 0 1 26.59 / 26.65 5.00 / 2.50 3.3500 6 0 0 27.14 / 27.20 49.62 / 24.81 3.2835 0 0 2 28.27 / 28.35 28.37 / 14.18 3.1537 3 2 0 28.40 / 28.48 100.00 / 50.00 3.1395 0 2 1 28.58 / 28.65 6.29 / 3.14 3.1211 2 0 2 28.76 / 28.83 1.17 / 0.58 3.1019 1 2 1 28.86 / 28.93 16.23 / 8.11 3.0915 5 1 1 29.42 / 29.49 62.89 / 31.44 3.0335 6 1 0 29.79 / 29.86 4.03 / 2.02 2.9967 2 2 1 29.92 / 30.00 6.45 / 3.23 2.9838 0 1 2 30.26 / 30.33 3.06 / 1.53 2.9515 1 1 2 31.24 / 31.32 13.37 / 6.69 2.8604 2 1 2 31.44 / 31.52 7.31 / 3.65 2.8429 3 2 1 32.49 / 32.57 43.29 / 21.64 2.7539 6 1 1 32.55 / 32.63 11.28 / 5.64 2.7487 4 0 2 32.83 / 32.91 2.09 / 1.05 2.7257 3 1 2 33.52 / 33.61 6.51 / 3.26 2.6712 5 2 0 33.63 / 33.72 16.26 / 8.13 2.6626 4 2 1 34.94 / 35.03 13.82 / 6.91 2.5656 4 1 2 35.71 / 35.80 3.69 / 1.85 2.5125 8 0 0 36.28 / 36.37 8.20 / 4.10 2.4744 5 2 1 36.36 / 36.45 3.79 / 1.89 2.4690 7 1 1 37.43 / 37.52 10.50 / 5.25 2.4008 1 2 2 37.51 / 37.60 1.53 / 0.76 2.3959 5 1 2 37.72 / 37.82 2.50 / 1.25 2.3830 0 3 0 37.93 / 38.02 1.42 / 0.71 2.3704 8 1 0 37.99 / 38.09 6.11 / 3.06 2.3664 1 3 0 38.25 / 38.35 4.02 / 2.01 2.3510 2 2 2 38.35 / 38.45 5.04 / 2.52 2.3449 6 0 2 39.30 / 39.40 6.90 / 3.45 2.2908 6 2 1 39.59 / 39.69 39.61 / 19.80 2.2745 3 2 2 40.13 / 40.23 7.26 / 3.63 2.2452 3 3 0 40.45 / 40.55 32.66 / 16.33 2.2281 6 1 2 41.40 / 41.51 5.08 / 2.54 2.1790 4 2 2 41.46 / 41.57 5.83 / 2.91 2.1761 1 0 3 42.37 / 42.48 13.45 / 6.73 2.1317 9 1 0 42.52 / 42.63 2.15 / 1.07 2.1245 3 3 1 42.73 / 42.84 1.71 / 0.85 2.1144 9 0 1 43.43 / 43.55 6.89 / 3.45 2.0818 1 1 3 43.45 / 43.57 7.65 / 3.82 2.0808 3 0 3 43.65 / 43.76 9.29 / 4.65 2.0721 5 2 2 43.71 / 43.83 1.62 / 0.81 2.0690 7 1 2 44.02 / 44.13 2.96 / 1.48 2.0555 8 2 0 44.14 / 44.26 3.89 / 1.95 2.0499 5 3 0 44.16 / 44.28 1.76 / 0.88 2.0491 2 1 3 44.23 / 44.35 3.88 / 1.94 2.0460 4 3 1 44.66 / 44.77 22.80 / 11.40 2.0276 9 1 1 45.36 / 45.48 2.88 / 1.44 1.9979 3 1 3 46.24 / 46.36 2.10 / 1.05 1.9617 8 2 1 46.27 / 46.39 1.09 / 0.55 1.9607 6 2 2 46.92 / 47.04 1.61 / 0.81 1.9350 10 1 0 46.99 / 47.11 1.19 / 0.59 1.9322 4 1 3 47.24 / 47.37 6.59 / 3.30 1.9225 5 0 3 47.31 / 47.43 5.62 / 2.81 1.9198 1 3 2 48.74 / 48.87 18.43 / 9.22 1.8668 0 2 3 48.87 / 49.00 30.47 / 15.23 1.8621 6 3 1 49.03 / 49.16 3.89 / 1.95 1.8565 5 1 3 49.04 / 49.17 4.23 / 2.11 1.8561 10 1 1 49.12 / 49.25 3.46 / 1.73 1.8534 3 3 2 49.22 / 49.35 1.32 / 0.66 1.8496 7 2 2 49.63 / 49.76 1.94 / 0.97 1.8354 2 2 3 50.66 / 50.79 2.60 / 1.30 1.8006 4 3 2 50.73 / 50.86 1.08 / 0.54 1.7983 3 2 3 51.04 / 51.17 7.99 / 3.99 1.7880 9 1 2 51.06 / 51.20 4.39 / 2.20 1.7873 0 4 0 51.44 / 51.57 7.80 / 3.90 1.7751 6 1 3 52.23 / 52.37 5.05 / 2.53 1.7499 4 2 3 52.52 / 52.66 1.31 / 0.65 1.7408 7 0 3 52.59 / 52.73 5.12 / 2.56 1.7389 5 3 2 52.98 / 53.12 2.18 / 1.09 1.7269 3 4 0 53.06 / 53.20 4.31 / 2.15 1.7245 0 4 1 53.27 / 53.41 1.25 / 0.62 1.7182 1 4 1 53.40 / 53.54 2.97 / 1.48 1.7143 10 0 2 53.57 / 53.71 3.81 / 1.91 1.7093 11 1 1 53.90 / 54.04 1.28 / 0.64 1.6997 2 4 1 54.12 / 54.27 1.73 / 0.87 1.6931 5 2 3 54.13 / 54.28 1.39 / 0.70 1.6928 10 2 1 54.18 / 54.33 2.66 / 1.33 1.6914 7 1 3 54.44 / 54.59 3.65 / 1.83 1.6839 4 4 0 54.76 / 54.90 5.28 / 2.64 1.6750 12 0 0 54.88 / 55.03 6.31 / 3.15 1.6714 6 3 2 54.93 / 55.08 8.81 / 4.41 1.6701 3 4 1 55.04 / 55.19 9.88 / 4.94 1.6670 10 1 2 55.96 / 56.11 8.55 / 4.28 1.6417 0 0 4 56.28 / 56.44 2.80 / 1.40 1.6331 5 4 0 56.38 / 56.53 2.44 / 1.22 1.6307 6 2 3 56.42 / 56.57 8.18 / 4.09 1.6295 9 3 0 56.77 / 56.92 1.45 / 0.72 1.6203 2 0 4 57.52 / 57.67 1.35 / 0.67 1.6010 7 3 2 57.88 / 58.04 1.61 / 0.80 1.5917 2 3 3 58.24 / 58.40 2.05 / 1.02 1.5828 12 1 1 58.29 / 58.45 1.60 / 0.80 1.5816 9 3 1 58.48 / 58.64 3.42 / 1.71 1.5769 6 4 0 58.77 / 58.93 6.62 / 3.31 1.5698 0 4 2 59.15 / 59.32 1.38 / 0.69 1.5606 4 0 4 59.25 / 59.41 1.09 / 0.55 1.5583 11 1 2 59.78 / 59.94 3.33 / 1.66 1.5457 10 2 2 60.24 / 60.40 1.76 / 0.88 1.5350 4 3 3 60.53 / 60.69 3.18 / 1.59 1.5284 3 4 2 60.58 / 60.75 8.14 / 4.07 1.5272 9 1 3 60.69 / 60.86 2.33 / 1.16 1.5247 4 1 4 61.04 / 61.21 1.50 / 0.75 1.5167 12 2 0 61.87 / 62.04 1.24 / 0.62 1.4984 8 2 3 61.98 / 62.15 5.40 / 2.70 1.4960 10 3 1 62.16 / 62.33 2.33 / 1.17 1.4921 12 0 2 62.17 / 62.34 1.22 / 0.61 1.4919 0 2 4 62.36 / 62.53 2.66 / 1.33 1.4878 1 2 4 62.83 / 63.00 8.09 / 4.05 1.4778 12 2 1 63.07 / 63.25 1.05 / 0.53 1.4727 13 1 1 63.58 / 63.75 3.84 / 1.92 1.4622 5 4 2 63.66 / 63.83 4.43 / 2.21 1.4606 12 1 2 63.70 / 63.88 6.69 / 3.35 1.4597 9 3 2 63.87 / 64.05 3.84 / 1.92 1.4562 3 2 4 64.05 / 64.22 8.87 / 4.44 1.4526 6 3 3 64.17 / 64.35 1.36 / 0.68 1.4500 11 3 0 64.19 / 64.37 2.29 / 1.15 1.4498 10 1 3 64.48 / 64.66 8.32 / 4.16 1.4439 6 1 4 66.35 / 66.54 1.74 / 0.87 1.4076 14 1 0 66.83 / 67.02 2.51 / 1.25 1.3987 5 2 4 67.10 / 67.29 1.47 / 0.73 1.3937 1 5 1 67.61 / 67.80 2.25 / 1.12 1.3844 0 4 3 67.80 / 67.99 1.11 / 0.55 1.3811 1 4 3 68.05 / 68.25 1.92 / 0.96 1.3765 11 1 3 68.55 / 68.74 1.33 / 0.67 1.3678 10 2 3 68.56 / 68.75 1.89 / 0.94 1.3677 3 5 1 69.24 / 69.44 2.66 / 1.33 1.3558 3 4 3 69.60 / 69.80 1.47 / 0.73 1.3496 8 1 4 69.65 / 69.84 2.08 / 1.04 1.3489 1 3 4 69.82 / 70.02 1.38 / 0.69 1.3460 4 5 1 70.09 / 70.29 2.52 / 1.26 1.3415 12 3 1 71.00 / 71.20 1.94 / 0.97 1.3265 11 3 2 71.16 / 71.36 1.15 / 0.57 1.3239 7 2 4 71.71 / 71.92 2.62 / 1.31 1.3150 6 5 0 71.84 / 72.05 5.16 / 2.58 1.3129 15 0 1 71.99 / 72.20 1.12 / 0.56 1.3106 1 0 5 72.11 / 72.31 1.81 / 0.90 1.3088 10 4 1 72.63 / 72.84 2.23 / 1.12 1.3007 9 1 4 73.39 / 73.60 1.33 / 0.66 1.2891 1 1 5 73.40 / 73.61 1.16 / 0.58 1.2889 3 0 5 73.90 / 74.11 2.55 / 1.27 1.2814 5 3 4 74.57 / 74.79 1.01 / 0.50 1.2715 10 0 4 75.54 / 75.76 3.51 / 1.75 1.2576 10 3 3 75.74 / 75.97 3.10 / 1.55 1.2547 15 2 0 75.95 / 76.17 1.71 / 0.86 1.2519 10 1 4 76.19 / 76.42 1.38 / 0.69 1.2485 5 0 5 76.32 / 76.54 4.46 / 2.23 1.2467 12 2 3 77.34 / 77.57 2.41 / 1.20 1.2328 0 2 5 77.37 / 77.59 1.06 / 0.53 1.2324 15 2 1 77.56 / 77.79 1.69 / 0.84 1.2298 5 1 5 78.06 / 78.29 1.28 / 0.64 1.2232 7 3 4 78.14 / 78.37 1.18 / 0.59 1.2222 12 4 0 78.25 / 78.48 7.80 / 3.90 1.2208 6 5 2 79.15 / 79.39 1.26 / 0.63 1.2091 0 4 4 79.17 / 79.41 1.59 / 0.80 1.2088 14 3 1 79.45 / 79.68 1.59 / 0.79 1.2053 6 1 5 79.75 / 79.98 1.10 / 0.55 1.2015 12 4 1 80.08 / 80.32 2.24 / 1.12 1.1973 4 2 5 80.27 / 80.51 1.04 / 0.52 1.1949 1 5 3 81.14 / 81.38 4.49 / 2.24 1.1844 9 5 1 81.88 / 82.13 2.26 / 1.13 1.1755 4 4 4 82.07 / 82.32 1.53 / 0.76 1.1733 16 0 2 82.14 / 82.39 1.67 / 0.83 1.1725 12 0 4 82.15 / 82.40 1.02 / 0.51 1.1724 0 6 1 82.17 / 82.42 5.28 / 2.64 1.1721 15 2 2 82.66 / 82.92 1.63 / 0.81 1.1663 16 2 1 82.77 / 83.02 1.38 / 0.69 1.1651 10 5 0 83.41 / 83.66 1.18 / 0.59 1.1578 5 4 4 83.52 / 83.77 2.60 / 1.30 1.1566 9 3 4 83.67 / 83.93 1.62 / 0.81 1.1548 3 6 1 84.52 / 84.78 3.20 / 1.60 1.1454 12 4 2 84.75 / 85.01 2.28 / 1.14 1.1429 15 0 3 85.00 / 85.26 1.21 / 0.60 1.1401 10 4 3 85.27 / 85.53 1.24 / 0.62 1.1373 6 4 4 86.38 / 86.65 2.27 / 1.13 1.1255 5 6 1 86.78 / 87.05 1.31 / 0.66 1.1213 4 3 5 86.90 / 87.17 2.15 / 1.08 1.1200 0 6 2 87.08 / 87.35 1.30 / 0.65 1.1182 9 1 5 88.23 / 88.51 1.13 / 0.56 1.1066 6 6 1 89.10 / 89.38 1.20 / 0.60 1.0980 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.