Simonite Engel P, Nowacki W, Balic-Zunic T, Scavnicar S Zeitschrift fur Kristallographie 161 (1982) 159-166 The crystal structure of simonite, TlHgAs3S6 _database_code_amcsd 0010851 CELL PARAMETERS: 5.9480 11.4040 15.9790 90.000 90.150 90.000 SPACE GROUP: P2_1/n X-RAY WAVELENGTH: 1.541838 Cell Volume: 1083.868 Density (g/cm3): 5.037 MAX. ABS. INTENSITY / VOLUME**2: 85.00465598 RIR: 5.495 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 9.53 23.11 9.2824 0 1 1 4 11.07 3.15 7.9895 0 0 2 2 13.53 1.29 6.5434 0 1 2 4 15.89 2.25 5.5791 -1 0 1 2 15.91 1.06 5.5695 1 0 1 2 16.51 14.28 5.3703 0 2 1 4 16.81 2.06 5.2738 1 1 0 4 17.72 4.49 5.0046 1 1 1 4 18.38 6.69 4.8259 0 1 3 4 19.12 1.82 4.6412 0 2 2 4 20.20 22.42 4.3967 1 1 2 4 21.59 2.22 4.1161 1 2 0 4 22.25 4.73 3.9947 0 0 4 2 22.29 2.07 3.9878 -1 2 1 4 22.31 6.84 3.9843 1 2 1 4 22.38 5.03 3.9731 -1 0 3 2 22.44 9.23 3.9628 1 0 3 2 22.85 1.12 3.8923 0 2 3 4 23.60 12.25 3.7701 0 1 4 4 23.77 17.05 3.7432 1 1 3 4 24.31 100.00 3.6618 -1 2 2 4 24.34 6.15 3.6564 1 2 2 4 27.36 1.12 3.2598 -1 2 3 4 28.05 3.45 3.1808 1 1 4 4 28.41 5.11 3.1414 -1 3 1 4 28.43 2.56 3.1397 1 3 1 4 28.85 1.50 3.0941 0 3 3 4 29.02 11.64 3.0772 0 1 5 4 30.04 1.42 2.9745 -1 3 2 4 30.05 4.67 2.9740 2 0 0 2 30.07 5.23 2.9716 1 3 2 4 31.08 17.02 2.8777 2 1 0 4 31.38 41.58 2.8510 0 4 0 2 31.58 2.93 2.8334 -2 1 1 4 31.60 26.95 2.8309 2 1 1 4 31.82 2.33 2.8121 1 0 5 2 31.89 4.82 2.8067 0 4 1 4 32.11 12.02 2.7878 0 2 5 4 32.14 4.84 2.7848 2 0 2 2 32.51 9.31 2.7538 0 3 4 4 32.64 16.99 2.7432 1 3 3 4 32.73 3.95 2.7359 -1 1 5 4 33.65 7.04 2.6632 0 0 6 2 34.46 1.29 2.6027 -2 2 1 4 34.49 3.19 2.6007 2 2 1 4 34.59 10.44 2.5934 0 1 6 4 35.36 1.34 2.5387 -1 4 1 4 36.73 2.08 2.4465 1 4 2 4 36.74 1.00 2.4462 0 3 5 4 37.66 9.78 2.3885 -2 0 4 2 37.81 7.88 2.3795 -1 1 6 4 37.88 4.76 2.3750 1 1 6 4 38.04 2.59 2.3653 -2 2 3 4 38.12 1.95 2.3610 2 2 3 4 38.43 8.68 2.3423 2 3 0 4 38.51 2.29 2.3378 -2 1 4 4 38.61 3.05 2.3322 2 1 4 4 38.81 1.74 2.3206 0 4 4 4 38.87 4.99 2.3169 2 3 1 4 38.88 2.45 2.3163 -1 4 3 4 38.92 2.58 2.3143 1 4 3 4 39.82 1.28 2.2639 -1 3 5 4 39.93 2.18 2.2579 0 5 1 4 40.37 3.45 2.2341 1 2 6 4 41.40 4.72 2.1811 0 3 6 4 42.21 1.04 2.1412 -2 1 5 4 42.32 2.22 2.1358 2 1 5 4 42.38 4.28 2.1330 -1 0 7 2 42.45 1.94 2.1293 1 0 7 2 43.15 1.58 2.0967 -1 1 7 4 43.15 1.32 2.0967 0 5 3 4 43.22 1.01 2.0931 1 1 7 4 44.00 1.78 2.0581 2 4 0 4 44.02 2.89 2.0573 1 5 2 4 44.20 2.09 2.0492 -1 3 6 4 44.26 1.02 2.0464 1 3 6 4 44.37 1.29 2.0417 -2 4 1 4 44.49 4.54 2.0362 -2 2 5 4 44.60 3.07 2.0316 2 2 5 4 44.90 2.33 2.0188 2 3 4 4 45.53 1.90 1.9921 2 4 2 4 45.79 3.14 1.9814 2 0 6 2 46.14 2.29 1.9674 0 1 8 4 46.15 1.34 1.9669 3 0 1 2 46.67 2.38 1.9462 0 4 6 4 46.84 3.00 1.9395 -3 1 1 4 47.91 2.54 1.8986 -3 1 2 4 47.97 2.17 1.8963 3 1 2 4 48.46 1.29 1.8785 1 5 4 4 48.62 3.18 1.8727 3 2 0 4 48.71 2.03 1.8693 -1 1 8 4 48.97 4.68 1.8602 -1 3 7 4 49.04 2.01 1.8577 1 3 7 4 49.07 5.12 1.8565 0 5 5 4 49.76 1.47 1.8324 3 1 3 4 49.80 6.66 1.8309 -2 4 4 4 50.00 2.12 1.8243 -3 2 2 4 50.74 1.48 1.7991 -1 6 1 4 50.75 2.67 1.7988 1 6 1 4 50.77 2.94 1.7983 -1 2 8 4 50.78 7.54 1.7980 2 5 1 4 50.85 1.61 1.7957 1 2 8 4 51.70 1.92 1.7681 0 3 8 4 51.77 7.79 1.7660 -1 6 2 4 51.81 1.04 1.7645 2 5 2 4 52.14 1.22 1.7543 0 1 9 4 52.35 4.49 1.7478 -3 3 1 4 52.85 1.73 1.7323 0 5 6 4 53.13 2.43 1.7239 2 2 7 4 53.44 1.43 1.7146 -1 6 3 4 53.66 3.12 1.7079 -1 4 7 4 53.73 1.52 1.7060 1 4 7 4 53.93 1.05 1.7000 1 0 9 2 54.10 1.12 1.6952 0 2 9 4 54.14 2.16 1.6940 3 2 4 4 55.05 1.39 1.6682 3 3 3 4 55.20 1.67 1.6640 -1 5 6 4 55.49 3.99 1.6561 2 0 8 2 55.73 1.08 1.6495 -2 5 4 4 55.97 1.27 1.6428 -2 1 8 4 56.32 2.37 1.6336 0 6 5 4 56.56 1.92 1.6270 2 4 6 4 56.87 1.71 1.6190 3 4 1 4 58.66 1.18 1.5738 2 5 5 4 60.35 5.89 1.5337 -3 2 6 4 60.51 3.25 1.5301 3 2 6 4 61.47 1.12 1.5085 0 7 4 4 61.55 3.42 1.5068 1 7 3 4 62.38 1.85 1.4887 1 2 10 4 63.05 1.18 1.4743 -2 2 9 4 63.20 1.38 1.4713 -3 5 2 4 63.25 1.05 1.4702 3 5 2 4 63.86 1.18 1.4575 -1 5 8 4 65.10 1.34 1.4327 4 2 1 4 65.11 1.07 1.4326 -2 6 5 4 65.14 3.19 1.4320 2 4 8 4 65.48 1.22 1.4255 0 8 0 2 65.66 1.22 1.4220 -4 1 3 4 65.87 1.11 1.4179 1 6 7 4 69.28 1.04 1.3562 -3 5 5 4 73.09 1.38 1.2947 -1 7 7 4 75.80 1.69 1.2550 -3 7 1 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.