Braggite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070567 Childs J D, Hall S R Acta Crystallographica B29 (1973) 1446-1451 The crystal structure of braggite, (Pt,Pd,Ni)S Locality: Potgietersrust district, Transvaal, South Africa CELL PARAMETERS: 6.4056 6.4056 6.5863 90.000 90.000 90.000 SPACE GROUP: P4_2/m ATOM X Y Z OCCUPANCY ISO(B) Pd 0.00000 0.50000 0.50000 1.000 0.229 Pt 0.00000 0.00000 0.25000 0.833 0.282 Ni 0.00000 0.00000 0.25000 0.167 0.282 Pt 0.25720 0.46670 0.00000 0.833 0.313 Ni 0.25720 0.46670 0.00000 0.167 0.313 S 0.31210 0.19030 0.22670 1.000 0.382 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 5 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 175.5319535 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 19.33 3.96 4.5920 1 0 1 19.60 3.55 4.5294 1 1 0 23.84 11.85 3.7321 1 1 1 27.08 6.23 3.2931 0 0 2 27.86 14.73 3.2028 2 0 0 30.52 97.18 2.9288 1 0 2 31.05 83.05 2.8803 2 0 1 31.22 37.59 2.8647 1 2 0 31.22 47.34 2.8647 2 1 0 33.65 38.72 2.6636 1 1 2 34.13 74.56 2.6269 2 1 1 34.13 25.44 2.6269 1 2 1 41.79 8.39 2.1614 2 1 2 41.79 5.85 2.1614 1 2 2 43.58 1.60 2.0768 1 0 3 44.61 1.46 2.0311 3 0 1 44.74 7.10 2.0256 3 1 0 46.93 1.89 1.9361 3 1 1 48.80 42.03 1.8660 2 2 2 50.39 21.40 1.8108 2 0 3 50.97 16.00 1.7916 3 0 2 51.43 13.04 1.7766 2 3 0 51.43 7.61 1.7766 3 2 0 52.52 23.43 1.7425 2 1 3 52.52 8.57 1.7425 1 2 3 53.08 37.59 1.7254 1 3 2 53.08 6.43 1.7254 3 1 2 53.42 5.01 1.7153 2 3 1 53.42 14.39 1.7153 3 2 1 55.83 18.77 1.6466 0 0 4 57.55 21.12 1.6014 4 0 0 59.08 1.21 1.5636 2 3 2 59.08 1.79 1.5636 3 2 2 59.50 3.53 1.5536 1 4 0 59.50 3.50 1.5536 4 1 0 61.31 3.39 1.5121 1 4 1 62.37 1.32 1.4888 3 1 3 63.18 3.84 1.4716 3 3 1 63.53 3.57 1.4644 2 0 4 64.73 4.07 1.4402 4 0 2 65.13 3.72 1.4323 2 4 0 65.13 5.14 1.4323 4 2 0 65.37 9.68 1.4276 2 1 4 65.37 10.15 1.4276 1 2 4 66.55 11.67 1.4051 4 1 2 66.55 8.18 1.4051 1 4 2 66.84 6.53 1.3996 2 4 1 66.84 5.57 1.3996 4 2 1 67.86 1.32 1.3811 2 3 3 67.86 4.84 1.3811 3 2 3 68.35 3.78 1.3724 3 3 2 73.99 1.37 1.2811 4 3 0 74.22 2.98 1.2777 3 1 4 74.88 1.92 1.2682 1 4 3 75.11 1.13 1.2649 1 1 5 75.62 2.20 1.2576 4 3 1 75.71 1.03 1.2562 5 1 0 76.59 2.43 1.2440 3 3 3 77.33 2.45 1.2340 1 5 1 77.33 1.13 1.2340 5 1 1 78.52 5.60 1.2182 2 0 5 79.34 7.41 1.2077 2 3 4 79.34 4.00 1.2077 3 2 4 79.98 4.58 1.1996 4 2 3 79.98 2.70 1.1996 2 4 3 80.20 5.38 1.1968 2 1 5 80.20 1.63 1.1968 1 2 5 80.43 6.36 1.1940 3 4 2 80.43 2.70 1.1940 4 3 2 80.43 4.39 1.1940 5 0 2 80.80 2.26 1.1895 5 2 0 82.11 4.31 1.1737 1 5 2 82.39 3.98 1.1706 2 5 1 84.37 13.86 1.1480 4 0 4 85.81 5.29 1.1324 4 4 0 86.04 2.12 1.1300 1 4 4 86.04 2.08 1.1300 4 1 4 88.33 1.50 1.1065 4 3 3 89.14 3.75 1.0986 3 5 0 89.99 1.05 1.0904 5 1 3 89.99 2.06 1.0904 1 5 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.