Pararealgar Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R150123 Bonazzi P, Menchetti S, Pratesi G American Mineralogist 80 (1995) 400-403 The crystal structure of pararealgar _database_code_amcsd 0001734 CELL PARAMETERS: 9.9370 9.6870 8.5320 90.000 97.160 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) As 0.31870 0.63550 0.04320 1.000 3.000 As 0.08190 0.54270 0.32520 1.000 2.763 As 0.36980 0.36070 0.34310 1.000 3.948 As 0.14550 0.34390 0.16430 1.000 3.237 S 0.16450 0.71870 0.19230 1.000 3.158 S 0.25370 0.47820 0.50990 1.000 3.632 S 0.47030 0.52760 0.21920 1.000 4.106 S 0.19640 0.44830 -0.04920 1.000 3.316 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 8 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 16.56245702 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.97 8.89 9.8595 1 0 0 12.81 3.33 6.9099 1 1 0 13.89 3.27 6.3744 0 1 1 15.83 77.71 5.5980 -1 1 1 17.26 100.00 5.1377 1 1 1 17.99 22.78 4.9298 2 0 0 18.32 18.66 4.8435 0 2 0 20.99 3.76 4.2327 0 0 2 21.13 5.95 4.2040 0 2 1 21.79 1.50 4.0781 -1 0 2 22.47 3.32 3.9565 -1 2 1 22.93 6.24 3.8786 0 1 2 23.51 21.01 3.7836 1 2 1 23.67 56.12 3.7586 -1 1 2 23.83 14.97 3.7337 2 1 1 23.89 5.49 3.7248 1 0 2 25.62 4.82 3.4766 1 1 2 25.79 4.16 3.4550 2 2 0 25.98 7.00 3.4296 -2 0 2 27.01 74.84 3.3013 -2 2 1 27.59 2.90 3.2330 -2 1 2 28.61 4.45 3.1196 -1 2 2 28.68 3.41 3.1123 3 1 0 28.75 34.05 3.1053 2 2 1 29.10 2.05 3.0686 1 3 0 29.38 16.89 3.0396 -3 1 1 29.48 28.47 3.0302 2 0 2 29.61 18.46 3.0170 0 3 1 30.27 13.18 2.9527 1 2 2 30.60 33.81 2.9215 -1 3 1 30.92 14.27 2.8920 2 1 2 31.39 4.31 2.8497 1 3 1 31.78 34.55 2.8155 3 1 1 31.98 64.31 2.7990 -2 2 2 33.06 7.58 2.7092 0 1 3 33.67 8.99 2.6618 -3 1 2 34.15 6.67 2.6258 -2 3 1 35.46 11.02 2.5315 -1 3 2 35.57 1.66 2.5239 2 3 1 36.45 9.64 2.4649 4 0 0 36.65 14.69 2.4520 3 0 2 36.84 5.01 2.4399 1 3 2 36.86 1.13 2.4382 0 2 3 37.01 4.07 2.4286 -1 2 3 37.12 2.69 2.4218 0 4 0 37.42 5.29 2.4035 -3 2 2 37.66 5.17 2.3888 4 1 0 37.85 7.81 2.3771 3 1 2 37.88 1.13 2.3752 -4 1 1 38.27 3.67 2.3518 1 4 0 38.67 13.19 2.3283 0 4 1 39.00 1.64 2.3097 1 2 3 39.11 1.75 2.3033 3 3 0 39.43 21.71 2.2855 -2 2 3 39.46 4.68 2.2836 -1 4 1 39.84 4.37 2.2628 2 1 3 40.46 1.61 2.2297 4 1 1 40.54 6.75 2.2253 -3 1 3 40.84 4.76 2.2096 2 3 2 41.08 2.65 2.1970 -4 1 2 41.09 3.99 2.1968 4 2 0 41.55 2.43 2.1736 2 4 0 42.68 6.11 2.1185 -1 3 3 43.04 2.74 2.1017 -3 3 2 43.13 1.98 2.0976 2 2 3 43.71 17.56 2.0711 4 2 1 43.78 1.65 2.0676 0 1 4 44.43 7.73 2.0390 -2 0 4 44.45 29.67 2.0381 1 3 3 44.63 1.05 2.0303 1 4 2 44.80 6.15 2.0232 4 0 2 44.84 3.15 2.0214 -2 3 3 44.91 1.42 2.0183 1 0 4 45.87 5.90 1.9783 -2 4 2 45.89 6.23 1.9776 3 1 3 45.93 6.01 1.9758 1 1 4 46.03 1.17 1.9719 5 0 0 46.34 6.82 1.9593 4 3 0 46.53 1.20 1.9518 -4 3 1 46.58 5.62 1.9496 3 4 0 46.85 1.01 1.9393 0 2 4 47.03 1.39 1.9323 5 1 0 47.85 1.07 1.9010 1 5 0 48.10 2.15 1.8918 2 4 2 48.44 2.44 1.8793 -2 2 4 48.70 1.02 1.8699 3 4 1 48.80 10.00 1.8660 -3 3 3 48.89 1.78 1.8630 1 2 4 48.90 1.56 1.8624 2 0 4 49.40 3.68 1.8450 -5 1 2 49.86 1.10 1.8289 2 1 4 49.94 1.08 1.8263 5 2 0 50.62 3.59 1.8031 2 5 0 51.32 2.96 1.7802 -2 5 1 51.49 1.41 1.7747 -1 3 4 51.64 3.51 1.7701 0 3 4 52.21 2.57 1.7521 -5 2 2 52.28 12.97 1.7500 -1 5 2 52.46 2.89 1.7442 5 2 1 52.65 4.69 1.7383 2 2 4 53.01 4.55 1.7275 4 4 0 53.14 5.17 1.7234 4 1 3 53.30 4.11 1.7188 1 5 2 53.43 16.16 1.7148 -4 0 4 53.51 6.53 1.7126 3 3 3 53.54 2.32 1.7114 1 3 4 54.15 1.70 1.6937 -5 1 3 54.29 2.10 1.6897 -4 3 3 54.45 17.43 1.6852 -5 3 1 54.53 1.21 1.6829 5 3 0 54.68 3.55 1.6787 -1 1 5 55.02 9.40 1.6690 3 5 0 55.19 1.73 1.6644 4 4 1 55.25 1.53 1.6625 -3 4 3 55.82 1.21 1.6470 4 2 3 55.99 1.72 1.6422 -2 1 5 56.51 2.11 1.6286 -6 1 1 56.67 3.47 1.6243 -5 3 2 56.97 1.12 1.6165 -4 2 4 57.04 1.84 1.6145 0 6 0 57.09 1.50 1.6133 2 3 4 57.58 1.72 1.6006 -6 0 2 57.68 6.79 1.5983 0 2 5 57.72 1.62 1.5972 0 5 3 57.73 1.25 1.5970 -1 4 4 57.91 1.58 1.5925 3 2 4 58.11 3.10 1.5873 -3 5 2 58.17 5.67 1.5859 0 6 1 58.75 2.69 1.5716 -1 6 1 58.94 2.28 1.5669 -3 1 5 59.24 3.25 1.5598 -2 4 4 59.39 3.62 1.5563 6 1 1 59.39 2.66 1.5561 6 2 0 60.33 1.21 1.5342 -4 4 3 60.77 1.56 1.5241 2 1 5 60.95 6.22 1.5202 3 5 2 61.87 1.24 1.4995 2 6 1 61.88 1.09 1.4995 0 3 5 62.56 1.00 1.4847 -5 4 2 62.96 2.99 1.4763 2 4 4 63.20 1.94 1.4712 6 0 2 63.24 3.27 1.4704 2 2 5 64.93 3.76 1.4362 -6 2 3 65.17 2.71 1.4315 -1 5 4 65.51 1.23 1.4249 2 6 2 65.67 1.35 1.4218 -1 0 6 66.24 2.60 1.4109 0 0 6 69.08 1.58 1.3598 6 4 0 69.50 1.02 1.3525 7 2 0 69.80 2.35 1.3474 5 1 4 71.48 2.45 1.3198 4 6 1 71.54 1.15 1.3188 -3 6 3 71.73 1.55 1.3158 -7 1 3 72.92 1.21 1.2972 1 7 2 73.19 1.00 1.2931 5 4 3 75.05 1.31 1.2657 -4 4 5 75.63 1.19 1.2574 6 4 2 77.49 1.02 1.2318 -8 1 1 78.04 1.69 1.2244 1 7 3 78.19 1.07 1.2225 4 3 5 80.54 1.04 1.1927 7 1 3 82.48 1.61 1.1695 -2 8 1 82.57 1.02 1.1684 0 6 5 85.07 1.09 1.1403 -1 3 7 85.71 1.27 1.1335 -5 7 1 86.13 1.38 1.1290 -7 5 2 87.70 1.67 1.1128 -3 5 6 88.51 1.02 1.1047 6 1 5 89.29 1.43 1.0971 -2 8 3 89.73 1.52 1.0928 -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.