Alacranite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R150030 Zoppi M, Pratesi G American Mineralogist 97 (2012) 890-896 The dual behavior of the beta-As4S4 altered by light Locality: synthetic _database_code_amcsd 0019016 CELL PARAMETERS: 9.9540 9.5450 9.1280 90.000 102.230 90.000 SPACE GROUP: P2/c ATOM X Y Z OCCUPANCY ISO(B) As 0.01860 0.21900 0.94500 1.000 4.027 As 0.16560 0.42550 0.86270 1.000 4.343 As 0.45890 0.31540 0.43670 1.000 6.790 As 0.37120 0.03590 0.17930 1.000 4.737 S 0.00000 0.09440 0.75000 1.000 1.421 S 0.00000 0.54820 0.75000 1.000 2.527 S 0.19610 0.31620 0.64890 1.000 1.184 S 0.28370 0.17330 0.32590 1.000 2.369 S 0.50000 0.43850 0.25000 1.000 1.579 S 0.38330 0.17250 -0.00230 1.000 3.790 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 17.44892787 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.09 3.49 9.7281 1 0 0 9.27 1.18 9.5450 0 1 0 12.99 29.61 6.8131 1 1 0 15.15 100.00 5.8494 -1 1 1 17.51 58.04 5.0643 1 1 1 18.24 25.54 4.8640 2 0 0 18.59 3.96 4.7725 0 2 0 20.07 4.65 4.4252 -1 0 2 20.73 2.89 4.2847 1 2 0 21.11 11.10 4.2081 0 2 1 22.14 50.82 4.0147 -1 1 2 23.64 1.38 3.7637 1 0 2 24.47 2.19 3.6376 2 1 1 25.44 2.36 3.5013 1 1 2 26.16 9.70 3.4066 2 2 0 26.59 5.51 3.3525 -2 2 1 27.37 56.09 3.2587 0 2 2 29.08 64.88 3.0704 3 1 0 29.42 66.01 3.0359 2 2 1 29.54 20.46 3.0240 1 3 0 29.91 18.61 2.9873 2 0 2 30.57 82.85 2.9247 -2 2 2 30.58 14.83 2.9231 -1 3 1 30.98 32.80 2.8869 -1 1 3 31.38 1.07 2.8509 2 1 2 31.51 2.48 2.8390 0 1 3 31.90 1.15 2.8055 -3 1 2 32.69 3.46 2.7391 3 1 1 33.15 12.96 2.7025 -3 2 1 34.00 1.74 2.6366 -2 3 1 34.66 5.32 2.5882 1 1 3 34.73 4.06 2.5833 -1 3 2 36.31 2.13 2.4740 2 3 1 36.64 1.00 2.4528 3 2 1 37.00 10.29 2.4298 1 3 2 37.06 2.65 2.4256 -2 2 3 37.41 2.74 2.4037 -4 1 1 38.19 2.53 2.3567 4 1 0 38.21 1.26 2.3552 -4 0 2 38.43 7.51 2.3427 1 2 3 38.80 6.32 2.3210 3 1 2 39.08 1.32 2.3052 0 4 1 39.46 4.05 2.2833 -3 3 1 39.50 1.48 2.2816 -1 0 4 39.69 6.13 2.2710 3 3 0 40.72 5.08 2.2160 1 4 1 40.78 12.55 2.2126 -2 0 4 40.96 2.22 2.2032 -4 2 1 41.15 17.67 2.1937 -1 3 3 41.58 1.51 2.1717 0 1 4 41.60 2.13 2.1711 4 1 1 41.68 9.55 2.1669 4 2 0 41.87 5.98 2.1574 -3 3 2 42.18 1.81 2.1423 2 4 0 42.25 9.03 2.1390 3 2 2 42.47 1.14 2.1287 -2 4 1 42.51 2.96 2.1267 3 3 1 42.88 1.69 2.1089 -2 3 3 43.07 7.00 2.1003 -1 4 2 43.85 1.73 2.0648 -4 1 3 44.59 3.33 2.0323 1 1 4 44.87 4.29 2.0200 4 2 1 45.17 3.85 2.0074 -2 2 4 45.21 4.36 2.0058 -3 1 4 46.38 3.29 1.9578 -4 3 1 46.58 6.39 1.9498 -3 3 3 46.59 2.96 1.9495 3 1 3 46.69 4.84 1.9456 5 0 0 47.03 1.18 1.9322 4 3 0 47.17 3.23 1.9268 4 1 2 47.30 2.46 1.9219 3 4 0 47.64 1.10 1.9090 0 5 0 47.84 2.39 1.9014 -5 1 2 48.06 3.91 1.8930 -4 3 2 48.60 1.09 1.8733 1 5 0 48.85 1.18 1.8644 2 4 2 48.94 7.23 1.8611 0 4 3 49.14 2.11 1.8542 -1 3 4 49.24 1.57 1.8506 -4 0 4 49.30 3.95 1.8485 -1 5 1 49.36 1.74 1.8463 2 1 4 49.77 1.63 1.8321 3 4 1 49.94 1.49 1.8262 0 3 4 49.95 1.20 1.8259 4 3 1 50.16 2.27 1.8188 4 2 2 50.95 2.01 1.7924 -1 1 5 51.02 4.72 1.7899 5 1 1 51.28 2.58 1.7817 -5 1 3 52.57 2.43 1.7410 1 3 4 53.23 9.55 1.7208 -4 4 1 53.85 5.67 1.7025 1 5 2 53.85 1.02 1.7024 5 2 1 54.02 11.27 1.6976 -3 1 5 54.35 1.19 1.6881 3 3 3 54.36 1.07 1.6876 -5 3 1 54.67 5.36 1.6790 3 0 4 54.94 8.60 1.6712 0 2 5 55.11 1.33 1.6664 1 1 5 55.13 14.40 1.6660 2 4 3 55.47 4.11 1.6566 -5 3 2 55.89 1.35 1.6451 3 5 0 56.28 1.23 1.6347 5 1 2 56.31 4.70 1.6337 -6 1 1 56.63 3.63 1.6253 -5 1 4 56.78 2.62 1.6213 6 0 0 56.84 1.69 1.6197 2 3 4 57.03 2.11 1.6150 -1 5 3 57.27 2.86 1.6086 2 5 2 57.36 2.05 1.6065 0 5 3 57.60 2.68 1.6003 -3 5 2 58.29 1.27 1.5829 -1 3 5 58.30 5.62 1.5827 -4 4 3 58.40 1.99 1.5802 -2 5 3 58.82 2.49 1.5700 1 6 0 58.93 2.67 1.5672 5 2 2 59.37 2.47 1.5566 1 5 3 59.65 1.20 1.5500 2 1 5 59.68 1.78 1.5493 -6 1 3 61.04 1.12 1.5179 4 4 2 61.20 1.58 1.5144 -2 0 6 61.87 1.72 1.4997 -1 1 6 62.25 1.40 1.4915 -6 2 3 63.03 1.47 1.4748 2 6 1 63.49 1.08 1.4653 1 6 2 63.67 2.19 1.4615 -2 6 2 65.26 1.00 1.4297 6 0 2 65.48 1.28 1.4255 4 2 4 65.58 1.44 1.4236 3 1 5 66.38 1.62 1.4082 -4 0 6 67.64 1.04 1.3851 -2 6 3 69.98 1.26 1.3445 2 0 6 72.76 1.88 1.2997 -6 2 5 75.66 1.03 1.2570 3 7 0 80.97 1.22 1.1874 0 6 5 84.81 1.08 1.1431 -2 4 7 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.