Thometzekite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130618 Krause W, Belendorff K, Bernhardt H J, McCammon C A, Effenberger H, Mikenda W European Journal of Mineralogy 10 (1998) 179-206 Crystal chemistry of the tsumcorite-group minerals. New data on ferrilotharmeyerite, tsumcorite, thometzekite, mounanaite, helmutwinklerite, and a redefinition of gartrellite Locality: Tsumeb mine, Namibia _database_code_amcsd 0006709 CELL PARAMETERS: 9.0730 6.3000 7.6570 90.000 116.940 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Pb 0.00000 0.00000 0.00000 1.000 2.380 Cu 0.25000 0.25000 0.50000 1.000 1.440 As 0.91670 0.50000 0.20970 0.617 1.450 S 0.91670 0.50000 0.20970 0.383 1.450 OH 0.34260 0.50000 0.42040 1.000 1.910 O 0.30830 0.00000 0.32670 1.000 2.310 O 0.03080 0.28870 0.26230 1.000 1.830 O 0.20840 0.50000 0.01800 1.000 2.820 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 5 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 51.79247455 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.97 12.29 6.8261 0 0 1 17.85 11.70 4.9702 1 1 0 18.94 100.00 4.6865 -1 1 1 19.81 49.03 4.4820 -2 0 1 21.98 9.63 4.0442 2 0 0 24.92 7.59 3.5725 1 1 1 25.40 3.79 3.5063 -2 0 2 26.11 17.31 3.4130 0 0 2 27.27 93.66 3.2703 -1 1 2 28.33 18.43 3.1500 0 2 0 30.37 62.86 2.9434 2 0 1 31.27 73.39 2.8602 0 2 1 32.91 54.04 2.7218 -3 1 1 34.76 32.98 2.5808 -3 1 2 34.81 2.80 2.5772 -2 2 1 35.43 16.62 2.5333 -2 0 3 35.82 32.49 2.5067 1 1 2 36.14 29.14 2.4851 2 2 0 36.24 15.23 2.4787 3 1 0 38.42 30.50 2.3433 -2 2 2 38.66 8.30 2.3287 -1 1 3 40.24 7.59 2.2410 -4 0 2 41.19 6.96 2.1915 -3 1 3 42.01 11.76 2.1506 2 2 1 43.74 3.78 2.0696 3 1 1 44.45 2.88 2.0379 -4 0 3 44.58 3.30 2.0326 1 3 0 44.82 9.38 2.0221 4 0 0 45.07 9.47 2.0117 -1 3 1 47.53 4.48 1.9131 -2 0 4 48.41 15.32 1.8802 1 1 3 49.41 11.46 1.8445 0 2 3 49.51 10.47 1.8409 -1 3 2 50.06 7.88 1.8222 -4 2 1 50.77 1.28 1.7984 -3 1 4 51.14 12.21 1.7862 2 2 2 51.56 1.20 1.7727 -1 1 4 52.17 11.65 1.7531 -4 0 4 52.49 1.55 1.7433 -5 1 2 53.13 12.87 1.7237 -3 3 1 53.56 25.62 1.7111 -4 2 3 53.71 10.31 1.7065 0 0 4 53.99 6.61 1.6983 -5 1 1 54.02 1.40 1.6974 3 1 2 54.41 5.02 1.6862 -3 3 2 54.50 2.47 1.6837 2 0 3 55.16 5.16 1.6650 1 3 2 55.46 5.18 1.6567 3 3 0 56.26 14.29 1.6351 -2 2 4 57.23 2.49 1.6096 -1 3 3 58.61 11.41 1.5750 0 4 0 58.95 4.54 1.5669 5 1 0 59.14 1.34 1.5622 -3 3 3 60.14 1.36 1.5385 -5 1 4 60.92 12.83 1.5207 4 2 1 61.01 3.85 1.5187 -2 0 5 62.13 4.83 1.4940 -6 0 3 62.24 1.16 1.4915 1 1 4 62.51 2.95 1.4859 -2 4 1 62.52 2.84 1.4856 -3 1 5 63.18 5.45 1.4717 4 0 2 64.06 2.47 1.4536 -6 0 1 64.90 5.79 1.4368 1 3 3 65.24 2.31 1.4301 0 4 2 66.34 4.37 1.4091 3 1 3 66.87 1.01 1.3991 5 1 1 67.44 8.95 1.3887 2 4 1 68.54 4.25 1.3690 -5 1 5 69.01 8.95 1.3609 -6 2 2 69.62 3.32 1.3505 -5 3 1 69.65 1.61 1.3499 -6 2 3 70.01 1.50 1.3439 -4 2 5 70.39 3.51 1.3376 -2 4 3 70.65 1.83 1.3334 4 2 2 72.94 1.26 1.2970 -6 0 5 73.37 1.34 1.2904 -6 2 4 73.49 2.30 1.2886 -4 4 2 73.96 2.41 1.2815 5 3 0 75.92 1.35 1.2533 2 2 4 75.97 6.34 1.2526 0 2 5 76.15 4.13 1.2500 -3 1 6 76.69 2.08 1.2426 4 4 0 76.87 1.20 1.2401 -1 5 1 76.93 1.27 1.2393 6 2 0 77.18 1.35 1.2359 -3 3 5 77.42 2.75 1.2328 -7 1 4 78.69 1.07 1.2159 -2 4 4 79.47 1.07 1.2060 -5 1 6 80.21 2.91 1.1968 -1 5 2 80.54 2.05 1.1926 3 1 4 80.69 2.46 1.1908 3 3 3 81.34 1.16 1.1829 -1 1 6 82.29 3.59 1.1716 -4 4 4 82.75 2.40 1.1663 -5 3 5 82.77 1.37 1.1661 4 2 3 82.83 1.42 1.1654 -7 1 5 82.92 1.22 1.1644 -2 2 6 83.06 1.87 1.1627 -3 5 1 83.53 3.37 1.1574 0 4 4 84.10 1.64 1.1510 -3 5 2 84.58 1.30 1.1457 2 0 5 84.72 1.72 1.1442 1 5 2 85.42 2.12 1.1365 7 1 0 89.42 2.08 1.0958 -6 2 6 89.69 1.83 1.0932 -2 4 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.