Realgar Kyono A American Mineralogist 94 (2009) 451-460 Molecular conformation and anion configuration variations for As4S4 and As4Se4 in an anion-substituted solid solution Locality: synthetic Note: S1Se1-9 _database_code_amcsd 0004867 CELL PARAMETERS: 9.4598 13.6531 6.6604 90.000 106.511 90.000 SPACE GROUP: P2_1/n X-RAY WAVELENGTH: 1.541838 Cell Volume: 824.757 Density (g/cm3): 4.069 MAX. ABS. INTENSITY / VOLUME**2: 18.26956915 RIR: 1.462 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 11.71 6.94 7.5547 1 1 0 4 12.97 8.98 6.8266 0 2 0 2 14.52 36.25 6.1010 -1 0 1 2 15.32 57.40 5.7843 0 1 1 4 15.91 25.81 5.5702 -1 1 1 4 16.25 100.00 5.4542 1 2 0 4 19.03 11.18 4.6635 0 2 1 4 19.14 6.88 4.6377 1 0 1 2 19.51 1.23 4.5490 -1 2 1 4 19.58 3.75 4.5349 2 0 0 2 20.64 1.12 4.3037 2 1 0 4 21.56 15.25 4.1209 -2 1 1 4 21.85 1.30 4.0677 1 3 0 4 23.19 2.67 3.8362 1 2 1 4 23.55 12.17 3.7774 2 2 0 4 24.01 5.82 3.7061 0 3 1 4 24.37 7.30 3.6520 -2 2 1 4 26.11 2.16 3.4133 0 4 0 2 27.64 10.12 3.2277 -1 1 2 4 27.77 40.24 3.2123 2 3 0 4 27.93 45.40 3.1945 1 4 0 4 27.94 44.00 3.1929 0 0 2 2 28.71 13.53 3.1090 0 1 2 4 28.86 44.65 3.0936 -3 0 1 2 29.28 1.18 3.0505 -2 0 2 2 29.61 13.15 3.0171 -3 1 1 4 29.68 18.03 3.0102 0 4 1 4 29.91 24.55 2.9870 -1 2 2 4 30.02 21.79 2.9771 -2 1 2 4 30.21 49.38 2.9587 2 2 1 4 30.28 2.44 2.9517 3 1 0 4 30.92 16.23 2.8922 0 2 2 4 31.76 24.45 2.8178 -3 2 1 4 32.14 3.46 2.7851 -2 2 2 4 32.39 15.86 2.7643 3 2 0 4 32.57 58.40 2.7490 1 4 1 4 32.84 18.89 2.7271 2 4 0 4 32.94 24.33 2.7192 1 1 2 4 33.45 10.06 2.6788 -2 4 1 4 33.66 2.84 2.6626 2 3 1 4 34.30 18.31 2.6147 1 5 0 4 34.31 7.92 2.6138 0 3 2 4 34.90 1.95 2.5706 1 2 2 4 35.07 5.40 2.5585 -3 3 1 4 35.22 20.60 2.5484 -3 1 2 4 35.65 11.64 2.5182 3 3 0 4 36.04 18.93 2.4924 -1 5 1 4 36.31 6.96 2.4740 3 0 1 2 36.92 9.35 2.4344 3 1 1 4 37.08 9.19 2.4248 -3 2 2 4 37.79 9.05 2.3806 -1 4 2 4 38.03 1.20 2.3662 2 4 1 4 38.48 1.84 2.3393 2 5 0 4 38.71 5.37 2.3260 3 2 1 4 38.84 1.72 2.3189 2 0 2 2 39.61 17.37 2.2755 0 6 0 2 39.75 2.49 2.2674 4 0 0 2 39.83 5.12 2.2631 3 4 0 4 40.01 7.26 2.2536 -3 3 2 4 40.32 2.81 2.2368 4 1 0 4 40.46 3.49 2.2292 -4 2 1 4 40.69 17.09 2.2172 -1 0 3 2 40.89 11.04 2.2071 1 6 0 4 41.11 4.23 2.1956 2 2 2 4 41.25 6.23 2.1885 -1 1 3 4 41.80 10.26 2.1613 -4 0 2 2 41.97 14.09 2.1526 -2 1 3 4 41.99 4.89 2.1518 4 2 0 4 42.34 3.90 2.1347 -4 1 2 4 42.40 4.67 2.1320 -1 6 1 4 42.87 1.28 2.1094 -1 5 2 4 43.01 1.96 2.1032 0 1 3 4 43.59 6.07 2.0765 -2 2 3 4 43.84 1.11 2.0653 -3 4 2 4 43.94 5.69 2.0605 -4 2 2 4 44.55 2.20 2.0338 2 6 0 4 44.55 3.63 2.0337 -3 0 3 2 44.72 1.90 2.0264 3 5 0 4 45.02 1.46 2.0135 -2 6 1 4 45.07 1.14 2.0115 -3 1 3 4 45.27 6.50 2.0032 3 4 1 4 45.51 2.33 1.9932 -1 3 3 4 46.17 1.11 1.9660 -2 3 3 4 46.67 5.41 1.9463 1 5 2 4 47.01 3.46 1.9329 1 1 3 4 47.69 1.82 1.9068 1 7 0 4 48.09 1.86 1.8920 -5 0 1 2 48.13 2.57 1.8907 4 2 1 4 48.49 5.41 1.8773 -1 6 2 4 48.49 14.85 1.8772 1 2 3 4 48.58 2.47 1.8741 -5 1 1 4 48.69 16.94 1.8702 2 6 1 4 48.86 2.23 1.8639 3 2 2 4 49.17 10.23 1.8531 0 6 2 4 49.74 16.11 1.8330 -3 6 1 4 49.95 2.35 1.8260 -4 4 2 4 50.03 21.14 1.8232 -5 2 1 4 50.18 1.12 1.8181 3 6 0 4 50.53 4.30 1.8062 0 4 3 4 50.54 14.10 1.8061 4 3 1 4 50.89 3.95 1.7944 1 3 3 4 51.18 7.14 1.7849 -4 5 1 4 51.25 1.97 1.7827 3 3 2 4 51.40 1.69 1.7778 -2 7 1 4 51.72 2.05 1.7675 2 5 2 4 51.97 2.79 1.7595 1 6 2 4 52.18 1.84 1.7531 5 2 0 4 52.37 8.11 1.7471 -3 4 3 4 52.37 2.80 1.7470 -5 3 1 4 52.88 1.57 1.7314 2 1 3 4 53.22 14.21 1.7212 -1 5 3 4 53.57 7.99 1.7106 -3 6 2 4 53.71 6.40 1.7066 0 8 0 2 53.91 7.31 1.7007 -4 3 3 4 54.11 17.01 1.6948 1 4 3 4 54.12 4.32 1.6947 -4 5 2 4 54.24 11.04 1.6911 2 2 3 4 54.45 3.49 1.6851 -5 3 2 4 54.67 4.42 1.6788 0 5 3 4 54.73 3.55 1.6772 1 8 0 4 54.81 4.16 1.6748 3 6 1 4 55.18 1.32 1.6645 0 7 2 4 55.31 5.13 1.6609 -2 0 4 2 55.53 7.29 1.6548 -5 4 1 4 55.71 1.37 1.6499 -3 7 1 4 55.96 3.29 1.6433 -2 7 2 4 56.02 1.02 1.6415 4 0 2 2 56.12 3.05 1.6390 3 7 0 4 56.17 6.20 1.6376 -4 6 1 4 56.97 2.66 1.6163 -5 1 3 4 56.98 6.28 1.6161 5 1 1 4 57.01 2.55 1.6153 -4 4 3 4 57.72 1.26 1.5973 2 8 0 4 57.75 2.19 1.5964 4 5 1 4 57.77 8.20 1.5960 4 2 2 4 58.09 3.73 1.5880 -1 6 3 4 58.28 1.82 1.5832 5 2 1 4 58.65 1.84 1.5741 -2 6 3 4 58.94 3.59 1.5671 -4 6 2 4 59.28 3.38 1.5589 -3 7 2 4 60.21 2.45 1.5370 -6 1 2 4 60.32 6.13 1.5344 -6 2 1 4 60.44 1.06 1.5317 3 7 1 4 60.72 6.33 1.5253 -4 0 4 2 61.12 2.28 1.5163 -3 6 3 4 61.14 3.55 1.5158 -4 1 4 4 61.21 6.64 1.5143 2 8 1 4 61.50 1.57 1.5077 3 2 3 4 61.62 2.55 1.5051 0 8 2 4 62.15 3.39 1.4935 -2 4 4 4 62.19 2.13 1.4926 2 7 2 4 62.22 3.85 1.4921 1 1 4 4 62.38 1.58 1.4885 -4 2 4 4 62.40 4.49 1.4881 -6 3 1 4 62.82 7.59 1.4793 4 4 2 4 62.98 1.16 1.4759 6 2 0 4 63.23 1.16 1.4707 2 5 3 4 63.30 2.64 1.4692 -5 4 3 4 63.30 5.38 1.4691 5 4 1 4 63.45 1.06 1.4661 1 2 4 4 63.52 1.77 1.4645 -6 3 2 4 63.80 3.18 1.4589 -3 4 4 4 64.06 1.42 1.4535 -2 7 3 4 64.80 4.58 1.4386 2 9 0 4 64.84 2.18 1.4380 0 7 3 4 65.46 1.51 1.4257 -3 8 2 4 65.47 1.03 1.4256 1 3 4 4 65.81 1.86 1.4190 -2 5 4 4 65.84 1.01 1.4185 -5 6 2 4 66.48 1.46 1.4065 5 1 2 4 66.56 1.06 1.4048 3 8 1 4 67.67 3.20 1.3846 5 2 2 4 67.93 4.08 1.3799 -1 9 2 4 69.89 1.85 1.3459 -6 5 2 4 70.28 3.47 1.3394 -4 8 2 4 70.54 1.29 1.3351 0 10 1 4 70.76 1.11 1.3315 0 8 3 4 71.14 2.55 1.3253 6 3 1 4 73.32 1.38 1.2912 -6 1 4 4 73.45 1.01 1.2893 4 8 1 4 74.96 1.33 1.2670 -4 6 4 4 75.74 1.11 1.2558 -5 5 4 4 76.23 1.97 1.2490 3 2 4 4 76.35 1.09 1.2473 -6 3 4 4 77.53 1.29 1.2313 -4 3 5 4 77.63 1.89 1.2299 -3 4 5 4 78.36 1.06 1.2203 2 8 3 4 78.69 1.41 1.2160 -3 9 3 4 79.86 1.36 1.2011 -5 6 4 4 80.04 2.35 1.1989 1 2 5 4 80.79 2.32 1.1896 1 7 4 4 80.92 1.14 1.1879 -1 8 4 4 81.29 1.53 1.1835 -5 9 1 4 81.45 2.21 1.1816 -4 10 1 4 82.22 1.07 1.1725 -3 8 4 4 83.12 1.01 1.1620 -8 2 2 4 83.40 1.35 1.1589 -6 7 3 4 84.26 1.60 1.1492 0 10 3 4 84.56 2.55 1.1459 -7 3 4 4 84.66 1.62 1.1448 5 7 2 4 85.30 1.74 1.1379 -8 3 1 4 85.36 1.27 1.1373 -4 8 4 4 86.14 2.51 1.1289 1 12 0 4 86.34 1.25 1.1268 6 5 2 4 86.98 1.11 1.1201 0 12 1 4 87.10 1.20 1.1189 1 10 3 4 87.38 1.16 1.1161 3 10 2 4 87.58 2.14 1.1140 -5 5 5 4 87.74 2.39 1.1124 2 3 5 4 87.97 1.76 1.1101 -8 3 3 4 88.01 1.66 1.1097 5 9 1 4 88.99 1.20 1.1000 -2 7 5 4 89.21 3.16 1.0978 4 4 4 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.