Pararealgar Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R140447 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 9.7060 8.5310 90.000 97.370 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: 16.47737582 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.97 8.91 9.8549 1 0 0 12.80 3.35 6.9152 1 1 0 13.89 3.28 6.3777 0 1 1 15.80 78.21 5.6073 -1 1 1 17.28 100.00 5.1327 1 1 1 18.00 22.81 4.9275 2 0 0 18.28 18.81 4.8530 0 2 0 21.00 3.76 4.2303 0 0 2 21.10 5.98 4.2096 0 2 1 21.77 1.51 4.0817 -1 0 2 22.43 3.34 3.9637 -1 2 1 22.93 6.25 3.8779 0 1 2 23.50 21.08 3.7850 1 2 1 23.65 56.41 3.7625 -1 1 2 23.86 14.96 3.7287 2 1 1 23.93 5.47 3.7182 1 0 2 25.66 4.81 3.4722 1 1 2 25.77 4.18 3.4576 2 2 0 25.94 7.05 3.4348 -2 0 2 26.96 75.37 3.3066 -2 2 1 27.55 2.92 3.2380 -2 1 2 28.58 4.48 3.1237 -1 2 2 28.69 3.42 3.1116 3 1 0 28.76 34.10 3.1043 2 2 1 29.05 2.07 3.0739 1 3 0 29.35 16.98 3.0426 -3 1 1 29.54 28.34 3.0237 2 0 2 29.56 18.59 3.0219 0 3 1 30.28 13.20 2.9515 1 2 2 30.54 34.10 2.9270 -1 3 1 30.98 14.22 2.8869 2 1 2 31.36 4.34 2.8527 1 3 1 31.83 34.48 2.8118 3 1 1 31.92 64.82 2.8036 -2 2 2 33.08 7.59 2.7082 0 1 3 33.62 9.06 2.6659 -3 1 2 34.09 6.72 2.6303 -2 3 1 35.40 11.10 2.5354 -1 3 2 35.55 1.66 2.5250 2 3 1 36.47 9.65 2.4637 4 0 0 36.73 14.62 2.4469 3 0 2 36.83 5.03 2.4407 1 3 2 36.86 1.13 2.4384 0 2 3 36.98 4.09 2.4307 -1 2 3 37.05 2.71 2.4265 0 4 0 37.35 5.33 2.4074 -3 2 2 37.67 5.17 2.3880 4 1 0 37.85 1.14 2.3768 -4 1 1 37.92 7.78 2.3727 3 1 2 38.20 3.71 2.3561 1 4 0 38.60 13.30 2.3325 0 4 1 39.03 1.64 2.3080 1 2 3 39.08 1.76 2.3051 3 3 0 39.37 21.87 2.2886 -2 2 3 39.38 4.72 2.2880 -1 4 1 39.91 4.36 2.2588 2 1 3 40.47 6.81 2.2287 -3 1 3 40.51 1.61 2.2270 4 1 1 40.85 4.77 2.2091 2 3 2 41.03 2.68 2.1999 -4 1 2 41.09 4.00 2.1968 4 2 0 41.48 2.45 2.1769 2 4 0 42.63 6.15 2.1208 -1 3 3 42.96 2.76 2.1053 -3 3 2 43.18 1.97 2.0950 2 2 3 43.74 17.55 2.0695 4 2 1 43.81 1.65 2.0666 0 1 4 44.39 7.78 2.0408 -2 0 4 44.46 29.73 2.0379 1 3 3 44.59 1.06 2.0321 1 4 2 44.77 3.18 2.0245 -2 3 3 44.89 6.12 2.0193 4 0 2 44.97 1.42 2.0157 1 0 4 45.78 5.96 1.9819 -2 4 2 45.98 6.19 1.9737 3 1 3 45.99 6.00 1.9736 1 1 4 46.05 1.17 1.9710 5 0 0 46.32 6.85 1.9601 4 3 0 46.48 1.21 1.9539 -4 3 1 46.53 5.66 1.9518 3 4 0 46.86 1.01 1.9390 0 2 4 47.05 1.40 1.9316 5 1 0 47.75 1.08 1.9046 1 5 0 48.08 2.16 1.8925 2 4 2 48.38 2.46 1.8813 -2 2 4 48.67 1.02 1.8708 3 4 1 48.72 10.09 1.8691 -3 3 3 48.93 1.78 1.8615 1 2 4 49.00 1.55 1.8591 2 0 4 49.34 3.70 1.8470 -5 1 2 49.94 1.08 1.8261 5 2 0 49.95 1.09 1.8259 2 1 4 50.53 3.62 1.8061 2 5 0 51.22 2.99 1.7835 -2 5 1 51.45 1.42 1.7760 -1 3 4 51.63 3.52 1.7704 0 3 4 52.14 2.59 1.7542 -5 2 2 52.18 13.10 1.7530 -1 5 2 52.51 2.89 1.7428 5 2 1 52.73 4.67 1.7361 2 2 4 52.97 4.58 1.7288 4 4 0 53.23 4.14 1.7208 1 5 2 53.26 5.14 1.7200 4 1 3 53.34 16.31 1.7174 -4 0 4 53.56 6.52 1.7109 3 3 3 53.57 2.32 1.7108 1 3 4 54.07 1.71 1.6961 -5 1 3 54.19 2.12 1.6925 -4 3 3 54.40 17.53 1.6866 -5 3 1 54.52 1.22 1.6832 5 3 0 54.67 3.56 1.6789 -1 1 5 54.94 9.48 1.6712 3 5 0 55.15 1.55 1.6654 -3 4 3 55.18 1.74 1.6647 4 4 1 55.92 1.20 1.6443 4 2 3 55.95 1.73 1.6433 -2 1 5 56.49 2.12 1.6291 -6 1 1 56.59 3.49 1.6264 -5 3 2 56.87 1.13 1.6190 -4 2 4 56.92 1.86 1.6177 0 6 0 57.14 1.50 1.6119 2 3 4 57.53 1.73 1.6020 -6 0 2 57.65 1.63 1.5990 0 5 3 57.67 1.26 1.5985 -1 4 4 57.70 6.79 1.5978 0 2 5 58.00 3.14 1.5902 -3 5 2 58.01 1.57 1.5900 3 2 4 58.05 5.74 1.5889 0 6 1 58.63 2.72 1.5746 -1 6 1 58.87 2.30 1.5687 -3 1 5 59.15 3.28 1.5619 -2 4 4 59.41 2.66 1.5558 6 2 0 59.45 3.61 1.5547 6 1 1 60.22 1.23 1.5368 -4 4 3 60.88 1.55 1.5218 2 1 5 60.92 6.24 1.5208 3 5 2 61.78 1.25 1.5017 2 6 1 61.88 1.09 1.4994 0 3 5 62.46 1.01 1.4868 -5 4 2 62.99 2.99 1.4758 2 4 4 63.31 1.93 1.4689 6 0 2 63.33 3.26 1.4686 2 2 5 64.83 3.80 1.4382 -6 2 3 65.09 2.74 1.4331 -1 5 4 65.43 1.24 1.4264 2 6 2 65.68 1.35 1.4217 -1 0 6 66.28 2.60 1.4101 0 0 6 69.05 1.58 1.3602 6 4 0 69.52 1.02 1.3521 7 2 0 69.97 2.33 1.3446 5 1 4 71.39 1.17 1.3212 -3 6 3 71.41 2.46 1.3209 4 6 1 71.64 1.56 1.3173 -7 1 3 72.80 1.22 1.2992 1 7 2 73.27 1.00 1.2919 5 4 3 74.91 1.33 1.2676 -4 4 5 75.69 1.18 1.2566 6 4 2 77.48 1.02 1.2319 -8 1 1 77.93 1.71 1.2259 1 7 3 78.33 1.06 1.2207 4 3 5 80.71 1.04 1.1906 7 1 3 82.29 1.63 1.1717 -2 8 1 82.49 1.03 1.1693 0 6 5 85.06 1.10 1.1405 -1 3 7 85.56 1.28 1.1351 -5 7 1 86.01 1.39 1.1303 -7 5 2 87.57 1.69 1.1141 -3 5 6 88.74 1.01 1.1024 6 1 5 89.08 1.45 1.0991 -2 8 3 89.54 1.54 1.0946 -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.