Schmiederite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100089 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: 9.9080 5.6930 9.3610 90.000 102.110 90.000 SPACE GROUP: P2_1/m ATOM X Y Z OCCUPANCY ISO(B) Pb 0.31200 0.25000 0.41110 1.000 1.682 Pb 0.32800 0.25000 0.96680 1.000 2.757 Cu -0.01000 -0.00070 0.24380 1.000 1.255 Se 0.35000 0.75000 0.20930 1.000 1.412 Se 0.33470 0.75000 0.68900 1.000 1.220 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: 61.05283455 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.13 20.44 9.6875 1 0 0 9.66 1.77 9.1527 0 0 1 11.83 1.27 7.4826 -1 0 1 14.64 4.91 6.0495 1 0 1 18.07 42.78 4.9082 1 1 0 18.32 21.00 4.8438 2 0 0 18.35 6.26 4.8342 0 1 1 19.59 2.85 4.5307 -1 1 1 19.64 48.04 4.5203 -1 0 2 22.50 2.91 3.9521 2 0 1 23.78 7.36 3.7413 -2 0 2 24.12 7.15 3.6891 2 1 0 24.96 67.46 3.5668 0 1 2 25.16 12.56 3.5401 -1 1 2 27.47 3.35 3.2465 2 1 1 27.62 100.00 3.2292 3 0 0 28.04 88.84 3.1827 1 1 2 28.55 99.44 3.1266 -2 1 2 29.27 4.85 3.0509 0 0 3 29.53 10.85 3.0248 2 0 2 31.20 2.54 2.8669 -2 0 3 31.43 30.02 2.8465 0 2 0 31.86 3.41 2.8088 3 1 0 32.57 4.04 2.7494 1 0 3 32.79 31.86 2.7310 1 2 0 32.88 6.64 2.7242 -1 1 3 33.32 1.75 2.6891 0 1 3 33.55 1.18 2.6711 2 1 2 34.28 17.20 2.6161 -3 1 2 34.83 2.11 2.5756 1 2 1 36.01 1.38 2.4942 -3 0 3 36.28 2.98 2.4758 1 1 3 36.62 20.35 2.4541 2 2 0 37.20 22.02 2.4171 0 2 2 37.33 1.61 2.4087 -1 2 2 38.22 14.95 2.3545 -4 0 2 38.48 13.51 2.3394 -1 0 4 39.38 3.13 2.2882 0 0 4 39.41 12.61 2.2864 1 2 2 39.44 2.12 2.2846 -3 1 3 39.89 10.69 2.2601 -2 0 4 40.48 7.89 2.2286 4 1 0 40.64 16.64 2.2201 3 1 2 41.30 6.25 2.1858 2 1 3 41.50 4.61 2.1758 -4 1 2 41.74 2.10 2.1638 -1 1 4 42.33 20.20 2.1353 3 2 0 42.45 11.18 2.1292 1 0 4 42.58 2.81 2.1231 0 1 4 43.06 1.23 2.1007 -2 1 4 43.41 3.63 2.0846 -3 0 4 43.48 5.14 2.0813 0 2 3 43.67 1.16 2.0729 2 2 2 44.25 14.20 2.0469 -3 2 2 44.87 2.09 2.0200 -2 2 3 44.95 2.89 2.0165 3 0 3 45.54 1.71 1.9921 -4 1 3 45.89 1.23 1.9776 1 2 3 46.39 2.12 1.9575 -3 1 4 46.89 2.81 1.9375 5 0 0 46.93 3.12 1.9359 -5 0 2 47.37 3.01 1.9193 2 0 4 48.68 3.55 1.8706 -4 0 4 48.78 13.62 1.8668 4 1 2 48.91 3.39 1.8623 1 3 0 49.41 8.96 1.8446 4 2 0 49.55 4.01 1.8397 3 2 2 49.75 19.58 1.8329 -5 1 2 49.81 3.30 1.8305 0 0 5 50.16 1.88 1.8187 2 1 4 50.50 23.04 1.8073 -1 2 4 51.22 1.38 1.7834 0 2 4 51.39 2.41 1.7781 -1 1 5 51.64 2.55 1.7700 -2 2 4 52.00 2.01 1.7586 -3 0 5 52.11 4.55 1.7552 -2 1 5 52.12 2.27 1.7547 4 2 1 52.18 7.02 1.7529 0 3 2 52.28 1.16 1.7497 -1 3 2 52.51 1.04 1.7427 0 1 5 52.82 2.51 1.7333 5 1 1 52.98 1.29 1.7285 4 0 3 53.90 11.04 1.7011 1 3 2 54.20 13.24 1.6924 -2 3 2 55.22 1.93 1.6633 5 0 2 55.33 3.77 1.6604 -5 0 4 55.40 5.19 1.6584 1 1 5 55.56 1.05 1.6539 4 1 3 55.88 4.33 1.6455 3 2 3 56.71 6.94 1.6233 4 2 2 56.88 1.14 1.6188 -1 3 3 57.04 6.03 1.6146 6 0 0 57.54 10.06 1.6017 5 2 0 57.80 3.56 1.5953 -3 3 2 57.85 1.44 1.5939 -5 1 4 57.95 8.12 1.5913 2 2 4 58.77 1.36 1.5711 -4 1 5 58.79 1.44 1.5705 -6 1 2 59.09 15.56 1.5633 -4 2 4 59.51 2.45 1.5533 6 1 0 60.09 1.93 1.5396 0 2 5 60.71 1.20 1.5254 0 0 6 61.29 3.80 1.5124 4 0 4 61.73 3.55 1.5027 -1 1 6 62.03 1.85 1.4961 -3 2 5 62.14 1.78 1.4937 4 3 0 62.26 3.52 1.4912 3 3 2 62.75 1.46 1.4806 2 3 3 62.90 1.08 1.4775 -4 3 2 63.09 2.23 1.4735 0 1 6 63.13 1.39 1.4728 -6 0 4 63.45 1.26 1.4660 3 0 5 63.91 3.73 1.4566 -3 1 6 64.24 1.13 1.4499 5 1 3 65.03 1.24 1.4342 -5 2 4 65.59 8.19 1.4232 0 4 0 65.78 1.69 1.4197 3 1 5 65.92 2.88 1.4171 -6 2 2 66.59 3.36 1.4044 6 2 0 66.94 1.02 1.3978 2 2 5 67.36 2.67 1.3901 -4 1 6 67.47 2.35 1.3881 6 1 2 68.56 3.97 1.3687 4 3 2 68.61 1.40 1.3678 -7 1 2 69.20 2.05 1.3575 -1 4 2 69.34 6.10 1.3552 -5 3 2 70.47 1.38 1.3363 2 1 6 70.64 1.38 1.3334 -1 0 7 71.29 1.40 1.3229 -2 3 5 72.59 7.94 1.3024 3 4 0 72.77 1.88 1.2995 -2 1 7 72.93 2.99 1.2970 4 1 5 73.54 1.16 1.2878 2 4 2 74.07 1.82 1.2799 1 3 5 74.45 1.17 1.2743 0 1 7 77.14 1.19 1.2366 -8 0 2 77.52 1.37 1.2313 1 1 7 78.04 1.33 1.2245 7 1 2 78.52 2.41 1.2182 -6 1 6 78.53 1.83 1.2180 -4 4 2 78.63 1.82 1.2168 5 2 4 78.70 1.84 1.2159 -1 4 4 79.28 2.80 1.2084 -8 1 2 79.35 1.62 1.2075 -1 2 7 79.60 2.20 1.2044 -2 4 4 79.62 1.44 1.2041 -1 3 6 79.90 1.21 1.2006 2 0 7 80.31 1.61 1.1955 6 2 3 80.61 4.82 1.1918 -7 2 4 81.31 2.34 1.1832 1 4 4 81.47 1.25 1.1814 -5 1 7 81.58 1.50 1.1800 -3 3 6 81.81 1.14 1.1773 -8 0 4 83.91 1.21 1.1531 1 2 7 84.42 1.52 1.1474 7 2 2 84.75 1.29 1.1438 -4 3 6 84.85 1.05 1.1427 6 3 2 86.09 1.06 1.1294 -7 1 6 87.55 2.34 1.1143 8 2 0 88.36 1.15 1.1062 2 2 7 88.49 1.13 1.1049 0 5 2 89.86 1.99 1.0916 1 5 2 90.00 1.41 1.0903 4 3 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.