Pearceite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060689 Bindi L, Evain M, Menchetti S Acta Crystallographica B62 (2006) 212-219 Temperature dependence of the silver distribution in the crystal structure of natural pearceite, (Ag,Cu)16(As,Sb)2S11 Sample: T = 15 K Locality: Clara mine, Black Forest, Germany _database_code_amcsd 0009933 CELL PARAMETERS: 7.4160 7.4160 11.7950 90.000 90.000 120.000 SPACE GROUP: P-3m1 ATOM X Y Z OCCUPANCY ISO(B) As 0.33333 0.66667 0.40976 0.596 1.137 Sb 0.33333 0.66667 0.40976 0.404 1.137 Ag 0.29890 0.14946 0.38540 0.538 2.377 Cu 0.29892 0.14946 0.38540 0.462 2.377 Ag 0.36060 0.22150 0.12390 0.152 1.382 Ag 0.33410 0.36750 0.11090 0.225 2.732 Ag 0.44750 0.55250 0.11330 0.106 5.448 Ag 0.35680 0.29540 0.12280 0.102 1.279 Ag 0.25100 0.38210 0.12110 0.218 3.948 Cu 0.00000 0.00000 0.00000 1.000 1.540 S 0.00000 0.00000 0.18290 1.000 1.642 S 0.01520 0.50762 0.31195 1.000 1.611 S 0.66667 0.33333 0.02100 1.000 2.827 S 0.08610 0.00000 0.50000 0.167 1.421 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 5 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 43.50246914 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.50 52.96 11.7950 0 0 1 13.79 8.15 6.4224 1 0 0 15.02 11.08 5.8975 0 0 2 15.71 1.55 5.6405 0 1 1 15.71 3.56 5.6405 1 0 1 20.45 1.23 4.3439 0 1 2 24.00 7.22 3.7080 1 1 0 25.18 8.69 3.5373 1 1 1 26.58 2.93 3.3532 1 0 3 27.78 3.76 3.2112 2 0 0 28.43 11.29 3.1391 1 1 2 28.81 7.23 3.0984 0 2 1 28.81 42.37 3.0984 2 0 1 30.31 93.28 2.9488 0 0 4 31.73 21.57 2.8202 0 2 2 31.73 78.43 2.8202 2 0 2 33.21 3.55 2.6976 1 1 3 36.11 14.00 2.4871 0 2 3 36.11 26.07 2.4871 2 0 3 37.03 1.26 2.4275 2 1 0 37.84 4.50 2.3776 1 2 1 37.84 29.04 2.3776 2 1 1 39.03 32.72 2.3079 1 1 4 40.75 3.78 2.2144 0 1 5 40.75 1.37 2.2144 1 0 5 41.58 31.80 2.1720 0 2 4 41.58 2.02 2.1720 2 0 4 42.21 7.96 2.1408 3 0 0 42.94 2.91 2.1064 0 3 1 42.94 9.50 2.1064 3 0 1 43.83 9.43 2.0655 1 2 3 43.83 2.08 2.0655 2 1 3 45.05 7.78 2.0123 0 3 2 45.58 21.88 1.9904 1 1 5 46.18 1.01 1.9658 0 0 6 47.85 8.87 1.9012 2 0 5 48.41 5.02 1.8802 0 3 3 48.42 2.53 1.8797 1 0 6 48.58 1.58 1.8741 1 2 4 49.14 34.51 1.8540 2 2 0 49.79 8.40 1.8315 2 2 1 51.91 1.10 1.7613 3 1 1 54.22 3.19 1.6917 2 1 5 54.45 1.88 1.6850 0 0 7 54.74 7.44 1.6769 2 2 3 54.75 12.95 1.6766 2 0 6 57.39 1.45 1.6056 4 0 0 57.97 3.56 1.5909 0 4 1 57.97 1.90 1.5909 4 0 1 58.84 7.78 1.5695 2 2 4 59.68 5.34 1.5492 0 4 2 60.61 1.86 1.5277 2 1 6 62.22 3.83 1.4921 0 2 7 62.22 3.79 1.4921 2 0 7 62.48 6.43 1.4864 0 4 3 62.48 1.79 1.4864 4 0 3 63.05 4.56 1.4744 0 0 8 63.64 1.38 1.4620 3 2 1 63.86 6.69 1.4577 2 2 5 64.34 1.32 1.4480 0 3 6 65.27 1.12 1.4295 3 2 2 66.28 5.69 1.4101 4 0 4 66.28 1.12 1.4101 0 4 4 67.94 1.35 1.3797 2 3 3 68.48 1.95 1.3700 1 1 8 68.86 1.73 1.3635 4 1 2 70.25 5.79 1.3399 0 2 8 71.22 1.98 1.3241 0 3 7 73.79 1.13 1.2841 0 1 9 74.27 1.74 1.2769 0 5 1 76.18 2.15 1.2497 2 3 5 76.18 1.86 1.2497 3 2 5 76.62 2.50 1.2435 0 4 6 79.36 1.21 1.2074 4 2 1 79.56 1.43 1.2049 1 4 5 79.56 2.45 1.2049 4 1 5 80.85 1.19 1.1888 4 2 2 81.63 1.60 1.1795 0 0 10 83.09 1.53 1.1624 0 4 7 83.09 1.47 1.1624 4 0 7 83.90 1.49 1.1532 2 1 9 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.