Realgar Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100026 Kyono A, Kimata M, Hatta T American Mineralogist 90 (2005) 1563-1570 Light-induced degradation dynamics in realgar: in situ structural investigation using single crystal X-ray diffraction and X-ray photoelectron spectroscopy Sample: Getchell mine, Nevada; t = 0 hours Note: space group corrected CELL PARAMETERS: 9.3280 13.5650 6.5920 90.000 106.180 90.000 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) As 0.12110 -0.02060 0.76350 1.000 3.300 As 0.42400 0.13880 0.85620 1.000 3.206 As 0.32080 0.12640 0.17800 1.000 3.198 As 0.03950 0.16090 0.71470 1.000 3.387 S 0.34400 -0.00640 0.70070 1.000 3.364 S 0.21380 -0.02340 0.11470 1.000 3.364 S 0.23800 0.22610 0.63930 1.000 3.474 S 0.10710 0.21030 0.05220 1.000 3.514 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 12 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 19.58389932 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.84 8.20 7.4754 1 1 0 13.05 5.88 6.7825 0 2 0 14.71 41.61 6.0211 -1 0 1 15.45 44.63 5.7369 0 1 1 16.11 25.91 5.5033 -1 1 1 16.39 100.00 5.4075 1 2 0 19.18 10.07 4.6280 0 2 1 19.29 2.20 4.6011 1 0 1 19.72 1.23 4.5028 -1 2 1 20.89 4.20 4.2534 2 1 0 21.87 21.01 4.0631 -2 1 1 22.02 2.91 4.0366 1 3 0 23.36 3.87 3.8076 1 2 1 23.81 7.01 3.7377 2 2 0 24.19 4.90 3.6795 0 3 1 24.68 9.03 3.6067 -2 2 1 27.66 2.39 3.2250 1 3 1 27.94 1.09 3.1937 -1 1 2 28.04 29.88 3.1822 2 3 0 28.14 23.48 3.1716 1 4 0 28.19 40.10 3.1654 0 0 2 28.20 2.93 3.1642 2 1 1 28.80 1.53 3.1001 -2 3 1 28.97 6.32 3.0826 0 1 2 29.30 31.20 3.0484 -3 0 1 29.89 18.96 2.9894 0 4 1 30.05 6.27 2.9742 -3 1 1 30.22 22.06 2.9573 -1 2 2 30.41 14.37 2.9390 -2 1 2 30.47 48.71 2.9338 2 2 1 30.66 1.50 2.9163 3 1 0 31.18 8.23 2.8684 0 2 2 32.19 10.34 2.7805 -3 2 1 32.54 1.38 2.7516 -2 2 2 32.77 11.32 2.7330 3 2 0 32.81 38.91 2.7299 1 4 1 33.13 9.07 2.7038 2 4 0 33.20 13.32 2.6983 1 1 2 33.79 5.49 2.6529 -2 4 1 34.54 15.69 2.5965 1 5 0 34.59 2.07 2.5932 0 3 2 35.52 2.02 2.5276 -3 3 1 35.74 11.56 2.5125 -3 1 2 35.83 1.55 2.5059 -2 3 2 36.04 12.26 2.4918 3 3 0 36.32 14.19 2.4735 -1 5 1 36.68 8.77 2.4502 3 0 1 37.29 4.17 2.4112 3 1 1 37.60 8.20 2.3924 -3 2 2 38.13 5.94 2.3599 -1 4 2 38.34 1.47 2.3479 2 4 1 39.09 2.32 2.3044 3 2 1 39.16 1.30 2.3005 2 0 2 39.87 11.86 2.2608 0 6 0 40.24 4.46 2.2411 3 4 0 40.27 1.71 2.2396 4 0 0 40.53 9.87 2.2256 -3 3 2 40.84 1.83 2.2097 4 1 0 41.04 1.73 2.1993 -4 2 1 41.12 10.83 2.1951 -1 0 3 41.18 8.53 2.1921 1 6 0 41.45 2.80 2.1786 2 2 2 41.68 6.11 2.1669 -1 1 3 42.45 8.53 2.1293 -4 0 2 42.48 9.99 2.1278 -2 1 3 42.51 4.24 2.1267 4 2 0 42.72 3.70 2.1165 -1 6 1 43.00 3.55 2.1036 -4 1 2 43.40 2.52 2.0852 0 1 3 44.10 4.13 2.0534 -2 2 3 44.37 1.52 2.0415 -3 4 2 44.60 3.72 2.0316 -4 2 2 44.91 2.28 2.0183 2 6 0 45.15 1.86 2.0080 3 5 0 45.18 1.73 2.0070 -3 0 3 45.68 4.04 1.9861 3 4 1 45.70 1.08 1.9854 -3 1 3 45.96 1.94 1.9747 -1 3 3 47.02 2.75 1.9325 1 5 2 47.41 1.26 1.9177 1 1 3 48.64 1.70 1.8720 4 2 1 48.82 1.66 1.8656 -5 0 1 48.90 7.23 1.8627 1 2 3 48.90 4.14 1.8626 -1 6 2 49.07 10.53 1.8567 2 6 1 49.30 1.20 1.8486 3 2 2 49.31 2.37 1.8482 -5 1 1 49.55 6.19 1.8398 0 6 2 50.24 8.88 1.8159 -3 6 1 50.62 1.48 1.8033 -4 4 2 50.64 1.53 1.8025 3 6 0 50.75 8.54 1.7988 -5 2 1 50.96 1.15 1.7919 -4 1 3 50.97 2.46 1.7917 0 4 3 51.06 5.40 1.7888 4 3 1 51.31 1.99 1.7806 1 3 3 51.69 1.45 1.7683 3 3 2 51.79 3.98 1.7654 -4 5 1 51.83 1.04 1.7638 -2 7 1 52.13 1.31 1.7546 2 5 2 52.36 1.51 1.7473 1 6 2 52.85 1.51 1.7323 5 2 0 53.02 3.91 1.7272 -3 4 3 53.11 1.90 1.7246 -5 3 1 53.32 1.37 1.7181 2 1 3 53.71 9.54 1.7065 -1 5 3 54.09 3.63 1.6956 0 8 0 54.15 5.07 1.6936 -3 6 2 54.56 9.96 1.6821 1 4 3 54.68 3.45 1.6786 -4 3 3 54.69 7.54 1.6782 2 2 3 54.81 2.56 1.6750 -4 5 2 55.13 1.10 1.6660 1 8 0 55.14 2.50 1.6657 0 5 3 55.27 2.40 1.6622 -5 3 2 55.29 2.25 1.6616 3 6 1 55.97 1.90 1.6430 -2 0 4 56.25 1.74 1.6354 -3 7 1 56.28 4.74 1.6346 -5 4 1 56.47 1.23 1.6295 -2 7 2 56.62 1.29 1.6256 3 7 0 56.80 2.52 1.6208 -4 6 1 57.12 1.07 1.6125 2 6 2 57.64 3.21 1.5992 5 1 1 57.80 1.12 1.5953 -4 4 3 58.32 1.30 1.5822 4 5 1 58.32 3.77 1.5821 4 2 2 58.62 2.26 1.5749 -1 6 3 58.95 1.26 1.5669 5 2 1 59.24 1.22 1.5597 -2 6 3 59.65 1.49 1.5501 -4 6 2 59.89 1.97 1.5444 -3 7 2 60.96 1.45 1.5199 3 7 1 61.19 1.81 1.5147 -6 1 2 61.22 3.53 1.5139 -6 2 1 61.61 3.14 1.5053 -4 0 4 61.68 3.09 1.5037 2 8 1 61.81 1.58 1.5009 -3 6 3 62.03 1.93 1.4961 -4 1 4 62.10 1.44 1.4947 0 8 2 62.77 2.28 1.4802 1 1 4 63.31 3.03 1.4689 -6 3 1 63.41 5.07 1.4669 4 4 2 64.00 3.31 1.4547 5 4 1 64.24 1.14 1.4500 -5 4 3 64.52 1.04 1.4443 -6 3 2 64.60 1.38 1.4428 -3 4 4 64.70 1.06 1.4408 -2 7 3 65.32 2.93 1.4285 2 9 0 65.38 1.38 1.4273 0 7 3 66.06 1.00 1.4144 1 3 4 66.53 1.19 1.4054 -2 5 4 68.38 1.91 1.3719 5 2 2 68.49 1.80 1.3700 -1 9 2 71.07 2.04 1.3264 -4 8 2 72.00 1.32 1.3115 6 3 1 78.63 1.14 1.2168 -3 4 5 86.06 1.14 1.1297 -7 3 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.