Kleinite Diffraction data computed using the structure determined in our lab for sample R060179 CELL PARAMETERS: 6.7507 11.5025 11.2270 90.000 90.041 90.000 SPACE GROUP: Cmc2_1 ATOM X Y Z OCCUPANCY ISO(B) Hg 0.00000 0.00000 0.00000 1.000 1.000 Hg 0.00000 0.00000 0.00000 1.000 1.000 N 0.00000 0.00000 0.00000 1.000 0.400 N 0.00000 0.00000 0.00000 1.000 0.400 Hg 0.00000 0.00000 0.00000 1.000 1.000 N 0.00000 0.00000 0.00000 1.000 0.400 Cl 0.00000 0.00000 0.00000 1.000 1.000 Cl 0.00000 0.00000 0.00000 1.000 1.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 10 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 90.48575436 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.22 100.00 5.8221 1 1 0 15.41 48.63 5.7512 0 2 0 15.79 46.02 5.6135 0 0 2 21.99 42.13 4.0423 -1 1 2 22.00 42.07 4.0398 1 1 2 22.13 41.48 4.0172 0 2 2 26.41 13.23 3.3753 2 0 0 26.74 25.61 3.3340 1 3 0 30.71 17.63 2.9110 2 2 0 30.90 8.66 2.8936 -2 0 2 30.92 8.65 2.8918 2 0 2 31.10 8.51 2.8756 0 4 0 31.20 16.88 2.8669 -1 3 2 31.21 16.86 2.8661 1 3 2 31.88 7.94 2.8067 0 0 4 34.70 12.48 2.5849 -2 2 2 34.72 12.46 2.5836 2 2 2 35.06 12.11 2.5594 0 4 2 35.50 11.68 2.5289 -1 1 4 35.52 11.67 2.5277 1 1 4 35.59 11.59 2.5224 0 2 4 40.86 7.66 2.2084 3 1 0 41.24 7.45 2.1889 2 4 0 41.47 7.32 2.1775 1 5 0 41.84 3.56 2.1589 -2 0 4 41.87 3.55 2.1573 2 0 4 42.07 7.00 2.1475 -1 3 4 42.09 6.99 2.1468 1 3 4 44.05 6.06 2.0556 -3 1 2 44.08 6.05 2.0546 3 1 2 44.41 5.91 2.0397 -2 4 2 44.43 5.90 2.0391 2 4 2 44.63 11.63 2.0303 1 5 2 44.84 5.73 2.0212 -2 2 4 44.87 5.72 2.0199 2 2 4 45.14 5.61 2.0086 0 4 4 46.81 4.99 1.9407 3 3 0 47.42 2.39 1.9171 0 6 0 48.66 2.20 1.8712 0 0 6 49.70 4.11 1.8345 -3 3 2 49.72 4.10 1.8338 3 3 2 50.29 3.95 1.8142 0 6 2 51.28 3.71 1.7817 -1 1 6 51.29 3.70 1.7811 1 1 6 51.35 3.69 1.7794 0 2 6 52.72 3.38 1.7362 -3 1 4 52.76 3.37 1.7350 3 1 4 53.04 3.31 1.7265 -2 4 4 53.07 3.30 1.7257 2 4 4 53.24 6.54 1.7207 1 5 4 54.36 1.52 1.6877 4 0 0 55.09 2.91 1.6670 2 6 0 56.19 1.36 1.6370 -2 0 6 56.23 1.36 1.6360 2 0 6 56.38 5.39 1.6320 1 3 6 56.86 2.62 1.6194 4 2 0 56.97 1.30 1.6165 -4 0 2 56.99 1.30 1.6159 4 0 2 57.27 2.55 1.6086 3 5 0 57.68 4.99 1.5982 2 6 2 57.74 2.49 1.5967 -3 3 4 57.74 2.48 1.5966 1 7 0 57.77 2.48 1.5958 3 3 4 58.28 2.41 1.5831 0 6 4 58.63 2.36 1.5745 -2 2 6 58.67 2.35 1.5736 2 2 6 58.88 2.32 1.5684 0 4 6 59.39 2.26 1.5562 -4 2 2 59.41 2.25 1.5557 4 2 2 59.80 4.41 1.5466 3 5 2 60.26 4.30 1.5358 1 7 2 63.96 1.75 1.4555 4 4 0 65.07 3.31 1.4335 2 6 4 65.34 1.63 1.4281 -3 1 6 65.39 1.62 1.4271 3 1 6 65.62 1.61 1.4226 -2 4 6 65.66 1.60 1.4220 2 4 6 65.80 3.18 1.4193 1 5 6 66.33 3.10 1.4091 4 4 2 66.66 1.52 1.4031 -4 2 4 66.70 1.52 1.4023 4 2 4 67.04 1.49 1.3960 -3 5 4 67.08 1.49 1.3954 3 5 4 67.21 1.48 1.3928 0 8 2 67.49 2.92 1.3879 1 7 4 68.80 2.74 1.3645 1 1 8 68.87 1.36 1.3634 0 2 8 69.80 1.30 1.3474 -3 3 6 69.85 1.30 1.3466 3 3 6 70.19 1.28 1.3409 5 1 0 70.30 1.27 1.3391 0 6 6 71.03 1.23 1.3270 3 7 0 71.29 1.22 1.3228 2 8 0 72.45 2.31 1.3044 5 1 2 73.16 2.23 1.2936 1 3 8 73.24 1.11 1.2924 -4 4 4 73.28 1.11 1.2918 4 4 4 73.29 2.22 1.2916 3 7 2 73.56 2.19 1.2876 2 8 2 74.09 1.07 1.2797 0 8 4 74.51 1.05 1.2735 5 3 0 74.97 1.03 1.2667 4 6 0 75.13 1.03 1.2644 -2 2 8 75.18 1.02 1.2638 2 2 8 75.36 1.02 1.2612 0 4 8 76.52 1.94 1.2449 2 6 6 76.73 1.92 1.2421 5 3 2 77.19 1.88 1.2358 4 6 2 77.96 1.83 1.2255 1 9 2 78.79 1.77 1.2147 1 7 6 79.95 1.69 1.1999 3 7 4 80.21 1.68 1.1967 2 8 4 81.45 1.60 1.1817 2 4 8 81.61 1.60 1.1797 1 5 8 83.76 1.48 1.1548 4 6 4 84.52 1.45 1.1463 1 9 4 85.08 1.42 1.1403 5 5 2 88.73 1.28 1.1025 1 1 10 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.