Schmiederite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110005 Effenberger H Mineralogy and Petrology 36 (1987) 3-12 Crystal structure and chemical formula of schmiederite, Pb2Cu2(OH)4(SeO3)(SeO4), with a comparison to linarite PbCu(OH)2(SO4) Locality: synthetic _database_code_amcsd 0014612 CELL PARAMETERS: 9.8650 5.6830 9.3550 90.000 102.290 90.000 SPACE GROUP: P2_1/m ATOM X Y Z OCCUPANCY ISO(B) Pb 0.31200 0.25000 0.41110 1.000 1.684 Pb 0.32800 0.25000 0.96680 1.000 2.759 Cu -0.01000 -0.00070 0.24380 1.000 1.256 Se 0.35000 0.75000 0.20930 1.000 1.412 Se 0.33470 0.75000 0.68900 1.000 1.221 O 0.36500 0.75000 0.03400 1.000 3.316 O 0.24600 0.51400 0.21000 1.000 1.421 O 0.50000 0.75000 0.75500 1.000 2.448 O 0.31600 0.75000 0.50600 1.000 2.211 O 0.26400 0.98900 0.73200 1.000 1.974 OH 0.03400 0.75000 0.38800 1.000 0.553 OH 0.07700 0.25000 0.37800 1.000 0.869 OH 0.05200 0.75000 0.89900 1.000 0.711 OH 0.08900 0.25000 0.89300 1.000 0.947 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 5 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 61.39163027 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.17 20.41 9.6389 1 0 0 9.68 1.78 9.1406 0 0 1 11.84 1.28 7.4743 -1 0 1 14.71 4.90 6.0232 1 0 1 18.12 42.92 4.8955 1 1 0 18.38 6.29 4.8263 0 1 1 18.41 20.94 4.8195 2 0 0 19.62 2.86 4.5239 -1 1 1 19.65 48.45 4.5187 -1 0 2 22.61 2.90 3.9318 2 0 1 23.81 7.41 3.7372 -2 0 2 24.21 7.15 3.6757 2 1 0 25.00 67.82 3.5615 0 1 2 25.18 12.65 3.5369 -1 1 2 27.59 3.35 3.2334 2 1 1 27.77 99.53 3.2130 3 0 0 28.11 88.99 3.1740 1 1 2 28.59 100.00 3.1225 -2 1 2 29.31 4.88 3.0469 0 0 3 29.66 10.82 3.0116 2 0 2 31.21 2.56 2.8656 -2 0 3 31.48 30.15 2.8415 0 2 0 32.00 3.40 2.7969 3 1 0 32.65 4.05 2.7423 1 0 3 32.86 31.96 2.7255 1 2 0 32.90 6.68 2.7222 -1 1 3 33.37 1.76 2.6853 0 1 3 33.68 1.18 2.6611 2 1 2 34.35 17.25 2.6107 -3 1 2 34.91 2.12 2.5699 1 2 1 36.05 1.39 2.4914 -3 0 3 36.38 2.99 2.4698 1 1 3 36.72 20.38 2.4477 2 2 0 37.26 22.10 2.4131 0 2 2 37.39 1.62 2.4054 -1 2 2 38.34 14.94 2.3477 -4 0 2 38.50 13.61 2.3380 -1 0 4 39.43 3.14 2.2852 0 0 4 39.49 2.13 2.2818 -3 1 3 39.50 12.63 2.2813 1 2 2 39.90 10.78 2.2594 -2 0 4 40.67 7.84 2.2185 4 1 0 40.83 16.55 2.2103 3 1 2 41.45 6.24 2.1784 2 1 3 41.62 4.61 2.1698 -4 1 2 41.78 2.11 2.1622 -1 1 4 42.47 20.16 2.1285 3 2 0 42.56 11.20 2.1243 1 0 4 42.64 2.82 2.1202 0 1 4 43.08 1.24 2.0995 -2 1 4 43.43 3.66 2.0834 -3 0 4 43.55 5.16 2.0781 0 2 3 43.80 1.16 2.0668 2 2 2 44.34 14.23 2.0429 -3 2 2 44.92 2.10 2.0177 -2 2 3 45.16 2.87 2.0077 3 0 3 45.62 1.72 1.9885 -4 1 3 45.99 1.23 1.9732 1 2 3 46.42 2.13 1.9561 -3 1 4 47.10 3.11 1.9294 -5 0 2 47.14 2.79 1.9278 5 0 0 47.53 3.01 1.9132 2 0 4 48.73 3.57 1.8686 -4 0 4 49.01 3.40 1.8588 1 3 0 49.03 13.50 1.8579 4 1 2 49.60 8.92 1.8378 4 2 0 49.74 3.99 1.8331 3 2 2 49.88 3.32 1.8281 0 0 5 49.92 19.53 1.8270 -5 1 2 50.32 1.87 1.8132 2 1 4 50.55 23.16 1.8054 -1 2 4 51.31 1.38 1.7807 0 2 4 51.43 2.42 1.7767 -1 1 5 51.69 2.57 1.7685 -2 2 4 52.02 2.02 1.7579 -3 0 5 52.14 4.58 1.7543 -2 1 5 52.28 7.04 1.7500 0 3 2 52.35 2.25 1.7478 4 2 1 52.37 1.17 1.7470 -1 3 2 52.59 1.05 1.7403 0 1 5 53.10 2.48 1.7247 5 1 1 53.25 1.28 1.7203 4 0 3 54.01 11.05 1.6977 1 3 2 54.29 13.28 1.6897 -2 3 2 55.43 3.78 1.6576 -5 0 4 55.53 5.19 1.6550 1 1 5 55.54 1.90 1.6546 5 0 2 55.84 1.04 1.6465 4 1 3 56.09 4.30 1.6397 3 2 3 56.96 6.89 1.6167 4 2 2 56.96 1.14 1.6166 -1 3 3 57.35 5.96 1.6065 6 0 0 57.80 9.99 1.5953 5 2 0 57.91 3.57 1.5923 -3 3 2 57.95 1.44 1.5913 -5 1 4 58.13 8.10 1.5870 2 2 4 58.82 1.37 1.5699 -4 1 5 59.03 1.43 1.5649 -6 1 2 59.18 15.62 1.5613 -4 2 4 59.83 2.42 1.5459 6 1 0 60.19 1.93 1.5374 0 2 5 60.80 1.20 1.5234 0 0 6 61.59 3.76 1.5058 4 0 4 61.79 3.57 1.5014 -1 1 6 62.09 1.86 1.4949 -3 2 5 62.35 1.77 1.4893 4 3 0 62.47 3.50 1.4867 3 3 2 62.93 1.46 1.4769 2 3 3 63.06 1.08 1.4743 -4 3 2 63.19 2.24 1.4715 0 1 6 63.28 1.39 1.4696 -6 0 4 63.70 1.26 1.4609 3 0 5 63.94 3.76 1.4560 -3 1 6 64.59 1.12 1.4430 5 1 3 65.15 1.25 1.4318 -5 2 4 65.72 8.20 1.4208 0 4 0 66.03 1.68 1.4149 3 1 5 66.16 2.86 1.4125 -6 2 2 66.91 3.33 1.3985 6 2 0 67.14 1.02 1.3942 2 2 5 67.41 2.69 1.3893 -4 1 6 67.86 2.32 1.3811 6 1 2 68.83 3.95 1.3641 4 3 2 68.91 1.39 1.3626 -7 1 2 69.33 2.05 1.3553 -1 4 2 69.55 6.09 1.3517 -5 3 2 70.67 1.38 1.3329 2 1 6 70.71 1.39 1.3323 -1 0 7 71.38 1.40 1.3215 -2 3 5 72.78 7.93 1.2994 3 4 0 72.82 1.89 1.2988 -2 1 7 73.26 2.96 1.2920 4 1 5 73.73 1.16 1.2849 2 4 2 74.24 1.82 1.2774 1 3 5 74.57 1.17 1.2726 0 1 7 77.51 1.18 1.2315 -8 0 2 77.70 1.37 1.2290 1 1 7 78.52 1.31 1.2182 7 1 2 78.62 2.42 1.2168 -6 1 6 78.73 1.82 1.2155 -4 4 2 78.83 1.84 1.2142 -1 4 4 79.02 1.80 1.2117 5 2 4 79.45 1.62 1.2063 -1 2 7 79.67 2.78 1.2035 -8 1 2 79.73 2.21 1.2027 -2 4 4 79.73 1.45 1.2027 -1 3 6 80.14 1.20 1.1977 2 0 7 80.75 1.59 1.1901 6 2 3 80.85 4.81 1.1889 -7 2 4 81.50 2.34 1.1810 1 4 4 81.53 1.26 1.1806 -5 1 7 81.67 1.51 1.1790 -3 3 6 82.10 1.14 1.1739 -8 0 4 84.11 1.21 1.1509 1 2 7 84.85 1.30 1.1427 -4 3 6 84.92 1.50 1.1420 7 2 2 85.28 1.04 1.1381 6 3 2 86.25 1.06 1.1277 -7 1 6 88.05 2.31 1.1093 8 2 0 88.62 1.15 1.1036 2 2 7 88.68 1.14 1.1030 0 5 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.