Alacranite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R061028 Burns P C, Percival J B The Canadian Mineralogist 39 (2001) 809-818 Alacranite, As4S4: A new occurrence, new formula, and determination of the crystal structure CELL PARAMETERS: 9.8900 9.3300 8.9000 90.000 102.280 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) As 0.00010 0.20580 0.05620 1.000 3.569 As -0.15960 0.40240 0.12780 1.000 3.577 S 0.00000 0.05600 0.25000 1.000 3.869 S 0.20230 0.30440 0.16060 1.000 4.027 S 0.00000 0.55270 0.25000 1.000 4.501 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 23.93540961 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.19 10.72 6.7122 1 1 0 15.44 100.00 5.7395 -1 1 1 17.85 35.38 4.9702 1 1 1 18.36 23.23 4.8319 2 0 0 19.02 12.88 4.6650 0 2 0 21.62 14.37 4.1109 0 2 1 22.66 39.90 3.9234 -1 1 2 26.01 4.33 3.4257 1 1 2 26.56 5.45 3.3561 2 2 0 27.03 6.94 3.2990 -2 2 1 28.05 24.54 3.1807 0 2 2 29.33 42.93 3.0449 3 1 0 29.92 58.26 2.9863 2 2 1 30.19 6.77 2.9605 1 3 0 30.44 18.78 2.9365 2 0 2 31.17 60.74 2.8697 -2 2 2 31.28 14.64 2.8600 -1 3 1 31.77 26.94 2.8170 -1 1 3 32.33 2.23 2.7694 -3 1 2 32.58 7.27 2.7484 1 3 1 33.07 5.56 2.7090 3 1 1 35.50 17.70 2.5287 1 1 3 35.56 4.43 2.5248 -1 3 2 36.14 5.66 2.4851 2 2 2 36.49 3.15 2.4622 0 2 3 37.22 5.84 2.4159 4 0 0 37.86 6.16 2.3762 1 3 2 37.90 12.60 2.3741 -2 2 3 38.59 3.31 2.3330 -4 0 2 40.10 6.03 2.2485 -3 3 1 40.31 17.41 2.2374 3 3 0 41.40 13.06 2.1808 -4 2 1 41.54 2.28 2.1741 0 0 4 41.74 2.98 2.1641 -1 1 4 41.78 5.36 2.1622 -2 0 4 42.12 6.87 2.1453 4 2 0 42.19 10.12 2.1422 -1 3 3 42.63 3.77 2.1210 -3 3 2 43.06 5.11 2.1006 2 4 0 43.22 5.16 2.0935 3 3 1 43.36 1.18 2.0866 -4 2 2 43.37 2.20 2.0863 -2 4 1 45.18 2.03 2.0069 1 3 3 45.34 1.80 2.0001 2 4 1 45.42 1.18 1.9970 4 2 1 45.73 1.42 1.9842 1 1 4 46.17 5.15 1.9661 -3 1 4 46.23 6.61 1.9639 -2 4 2 47.45 2.87 1.9159 3 1 3 47.53 8.14 1.9132 -3 3 3 48.28 1.47 1.8849 -5 1 2 49.50 3.95 1.8415 2 0 4 49.77 9.21 1.8322 1 5 0 49.93 1.02 1.8264 2 4 2 50.12 4.11 1.8200 -4 0 4 50.20 10.97 1.8173 0 4 3 50.43 1.41 1.8095 -1 3 4 50.90 8.55 1.7941 4 2 2 51.51 5.70 1.7741 5 1 1 51.91 8.17 1.7615 -5 1 3 54.11 3.37 1.6949 -4 4 1 54.70 3.57 1.6780 4 4 0 55.02 2.08 1.6690 -5 3 1 55.18 12.11 1.6645 1 5 2 55.31 8.76 1.6609 -3 1 5 55.46 4.81 1.6567 3 3 3 55.83 2.19 1.6468 -2 2 5 56.42 7.70 1.6308 2 4 3 56.46 8.25 1.6297 0 2 5 56.56 1.18 1.6273 -6 0 2 56.59 3.03 1.6263 1 1 5 56.76 1.56 1.6219 3 1 4 56.97 3.03 1.6165 5 1 2 57.19 7.92 1.6106 6 0 0 57.99 1.91 1.5904 0 4 4 58.12 2.19 1.5870 4 2 3 58.85 1.36 1.5692 -3 5 2 59.43 5.53 1.5553 -4 4 3 59.90 4.61 1.5442 -1 3 5 60.23 2.54 1.5365 -6 2 2 60.48 1.21 1.5307 0 6 1 62.17 1.46 1.4932 4 4 2 63.00 1.12 1.4755 -6 2 3 63.01 2.40 1.4752 -2 6 1 63.65 1.34 1.4620 -1 1 6 64.16 1.53 1.4516 5 3 2 64.81 1.07 1.4386 -5 1 5 65.25 2.00 1.4300 -2 6 2 67.13 3.47 1.3943 3 1 5 67.98 1.40 1.3790 -4 0 6 69.66 1.03 1.3498 -7 1 3 70.26 3.62 1.3397 -5 5 2 70.90 1.25 1.3292 5 3 3 71.88 2.07 1.3135 2 0 6 72.23 1.27 1.3080 -4 4 5 73.13 1.51 1.2940 -6 4 3 74.05 1.64 1.2802 -6 2 5 77.50 1.64 1.2316 3 7 0 85.78 1.31 1.1327 6 4 3 85.92 1.24 1.1312 -7 3 5 87.44 1.37 1.1155 -2 4 7 88.00 1.53 1.1098 7 5 0 88.16 1.23 1.1082 -4 6 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.