Alacranite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R140323 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: 9.9480 9.5790 9.1400 90.000 102.420 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: 17.42849743 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.10 3.46 9.7152 1 0 0 9.23 1.18 9.5790 0 1 0 12.98 29.51 6.8210 1 1 0 15.11 100.00 5.8637 -1 1 1 17.52 57.67 5.0634 1 1 1 18.26 25.30 4.8576 2 0 0 18.53 3.97 4.7895 0 2 0 20.03 4.65 4.4334 -1 0 2 20.68 2.89 4.2958 1 2 0 21.05 11.12 4.2203 0 2 1 22.09 50.82 4.0234 -1 1 2 23.66 1.37 3.7604 1 0 2 24.50 2.17 3.6334 2 1 1 25.45 2.34 3.5003 1 1 2 26.13 9.68 3.4105 2 2 0 26.53 5.52 3.3595 -2 2 1 27.31 56.11 3.2652 0 2 2 29.11 64.33 3.0678 3 1 0 29.41 65.68 3.0367 2 2 1 29.45 20.55 3.0334 1 3 0 29.96 18.40 2.9824 2 0 2 30.48 14.90 2.9327 -1 3 1 30.49 83.03 2.9319 -2 2 2 30.92 32.80 2.8919 -1 1 3 31.42 1.06 2.8476 2 1 2 31.48 2.47 2.8414 0 1 3 31.85 1.15 2.8094 -3 1 2 32.74 3.43 2.7350 3 1 1 33.11 12.93 2.7055 -3 2 1 33.91 1.75 2.6436 -2 3 1 34.62 4.07 2.5910 -1 3 2 34.66 5.28 2.5878 1 1 3 36.26 2.13 2.4774 2 3 1 36.93 10.30 2.4339 1 3 2 36.97 2.66 2.4313 -2 2 3 37.42 2.72 2.4034 -4 1 1 38.19 1.26 2.3568 -4 0 2 38.23 2.51 2.3543 4 1 0 38.41 7.48 2.3439 1 2 3 38.86 6.24 2.3173 3 1 2 38.94 1.33 2.3130 0 4 1 39.39 4.06 2.2875 -3 3 1 39.44 1.48 2.2847 -1 0 4 39.64 6.12 2.2737 3 3 0 40.60 5.11 2.2223 1 4 1 40.70 12.56 2.2167 -2 0 4 40.94 2.21 2.2042 -4 2 1 41.04 17.74 2.1992 -1 3 3 41.55 1.51 2.1733 0 1 4 41.66 2.10 2.1677 4 1 1 41.70 9.48 2.1662 4 2 0 41.77 6.00 2.1623 -3 3 2 42.07 1.81 2.1479 2 4 0 42.29 8.95 2.1373 3 2 2 42.33 1.14 2.1350 -2 4 1 42.48 2.95 2.1278 3 3 1 42.76 1.70 2.1145 -2 3 3 42.92 7.05 2.1070 -1 4 2 43.78 1.73 2.0679 -4 1 3 44.59 3.31 2.0322 1 1 4 44.91 4.25 2.0182 4 2 1 45.07 3.86 2.0117 -2 2 4 45.11 4.37 2.0099 -3 1 4 46.32 3.29 1.9600 -4 3 1 46.46 6.42 1.9546 -3 3 3 46.66 2.93 1.9468 3 1 3 46.75 4.78 1.9430 5 0 0 47.01 1.18 1.9331 4 3 0 47.20 2.46 1.9255 3 4 0 47.26 3.19 1.9234 4 1 2 47.46 1.11 1.9158 0 5 0 47.82 2.38 1.9022 -5 1 2 47.98 3.92 1.8962 -4 3 2 48.43 1.10 1.8796 1 5 0 48.77 1.18 1.8673 2 4 2 48.82 7.26 1.8656 0 4 3 49.03 2.12 1.8581 -1 3 4 49.12 3.99 1.8549 -1 5 1 49.15 1.57 1.8539 -4 0 4 49.40 1.72 1.8450 2 1 4 49.70 1.63 1.8344 3 4 1 49.86 1.49 1.8291 0 3 4 49.95 1.19 1.8258 4 3 1 50.22 2.25 1.8167 4 2 2 50.88 2.01 1.7947 -1 1 5 51.11 4.65 1.7871 5 1 1 51.22 2.57 1.7837 -5 1 3 52.52 2.43 1.7425 1 3 4 53.14 9.57 1.7236 -4 4 1 53.69 5.70 1.7070 1 5 2 53.90 11.31 1.7010 -3 1 5 53.92 1.01 1.7005 5 2 1 54.33 1.06 1.6886 -5 3 1 54.36 1.18 1.6878 3 3 3 54.75 5.30 1.6767 3 0 4 54.88 8.59 1.6728 0 2 5 55.06 14.39 1.6679 2 4 3 55.11 1.32 1.6665 1 1 5 55.40 4.11 1.6585 -5 3 2 55.75 1.36 1.6489 3 5 0 56.35 4.66 1.6328 -6 1 1 56.39 1.21 1.6317 5 1 2 56.53 3.63 1.6278 -5 1 4 56.83 1.68 1.6202 2 3 4 56.84 2.13 1.6198 -1 5 3 56.86 2.59 1.6192 6 0 0 57.14 2.87 1.6119 2 5 2 57.19 2.06 1.6108 0 5 3 57.42 2.71 1.6049 -3 5 2 58.15 5.65 1.5864 -4 4 3 58.17 1.28 1.5858 -1 3 5 58.20 2.01 1.5850 -2 5 3 58.60 2.52 1.5754 1 6 0 59.02 2.64 1.5650 5 2 2 59.23 2.48 1.5600 1 5 3 59.63 1.77 1.5505 -6 1 3 59.69 1.19 1.5492 2 1 5 61.03 1.12 1.5183 4 4 2 61.10 1.59 1.5167 -2 0 6 61.79 1.72 1.5015 -1 1 6 62.18 1.40 1.4929 -6 2 3 62.83 1.49 1.4789 2 6 1 63.28 1.09 1.4695 1 6 2 63.44 2.21 1.4663 -2 6 2 65.57 1.27 1.4238 4 2 4 65.65 1.43 1.4222 3 1 5 66.24 1.63 1.4110 -4 0 6 67.39 1.05 1.3895 -2 6 3 68.86 1.00 1.3634 -5 5 2 70.01 1.25 1.3438 2 0 6 72.62 1.89 1.3019 -6 2 5 75.41 1.04 1.2605 3 7 0 80.75 1.23 1.1900 0 6 5 84.61 1.09 1.1453 -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.