Gratonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060956 Ribar B, Nowacki W Zeitschrift fur Kristallographie 128 (1969) 321-338 Neubestimmung der kristallstruktur von gratonit, Pb9As4S15 Locality: Wiesloch, Germany CELL PARAMETERS: 17.6640 17.6640 7.7820 90.000 90.000 120.000 SPACE GROUP: R3m ATOM X Y Z OCCUPANCY ISO(B) Pb 0.77540 0.75640 -0.00040 1.000 1.785 Pb 0.75390 0.24610 -0.15810 1.000 1.885 As 0.52250 0.47750 -0.11790 1.000 1.664 As 0.00000 0.00000 0.05690 1.000 1.486 S 0.36630 0.08760 -0.32490 1.000 1.617 S 0.91450 0.08550 -0.28260 1.000 2.231 S 0.60090 0.39910 -0.47040 1.000 1.137 S 0.14840 0.85160 -0.23000 1.000 1.911 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 14 +/- 14 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 131.9857687 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.02 9.43 8.8320 1 1 0 16.25 17.47 5.4550 0 2 1 17.39 1.66 5.0992 3 0 0 19.12 12.65 4.6411 2 1 1 20.11 6.26 4.4160 2 2 0 23.59 37.24 3.7709 0 1 2 23.89 47.58 3.7251 1 3 1 25.69 1.15 3.4680 2 0 2 25.96 100.00 3.4323 4 0 1 26.70 20.91 3.3382 4 1 0 27.63 29.22 3.2281 1 2 2 27.89 3.99 3.1992 3 2 1 31.19 11.32 2.8677 3 1 2 31.42 50.36 2.8473 0 5 1 32.84 40.53 2.7275 0 4 2 33.05 18.61 2.7100 2 4 1 34.41 2.45 2.6061 2 3 2 34.58 2.70 2.5940 0 0 3 34.62 1.41 2.5908 5 1 1 35.20 8.73 2.5496 6 0 0 36.09 8.92 2.4889 1 1 3 37.39 9.10 2.4051 5 0 2 37.59 9.63 2.3930 4 3 1 38.81 7.12 2.3206 4 2 2 38.96 10.36 2.3120 0 3 3 38.96 5.50 2.3120 3 0 3 40.18 1.17 2.2444 1 5 2 40.32 2.02 2.2367 2 2 3 40.36 6.07 2.2346 1 6 1 40.87 34.89 2.2080 4 4 0 42.81 2.30 2.1121 3 4 2 42.99 1.95 2.1040 3 5 1 44.22 19.23 2.0483 4 1 3 44.22 9.96 2.0483 1 4 3 44.25 4.58 2.0467 6 2 1 44.73 4.02 2.0262 7 1 0 45.33 8.24 2.0008 6 1 2 46.67 10.00 1.9463 3 3 3 47.09 7.67 1.9300 1 0 4 47.73 10.33 1.9054 5 3 2 47.73 8.69 1.9054 0 7 2 47.89 3.07 1.8994 5 4 1 49.06 8.09 1.8569 0 8 1 49.43 4.82 1.8439 2 1 4 51.30 1.58 1.7810 2 5 3 51.30 8.15 1.7810 5 2 3 51.75 1.48 1.7664 5 5 0 52.29 12.67 1.7495 4 5 2 52.44 12.12 1.7448 8 1 1 52.79 1.57 1.7340 4 0 4 53.39 4.32 1.7161 8 0 2 53.53 8.07 1.7118 4 6 1 53.88 3.77 1.7015 3 2 4 53.94 1.15 1.6997 9 0 0 54.47 2.66 1.6846 7 2 2 54.61 1.55 1.6805 7 3 1 55.02 4.47 1.6691 8 2 0 56.01 2.98 1.6417 0 5 4 56.59 1.37 1.6265 1 8 2 57.06 2.16 1.6140 2 4 4 57.74 1.28 1.5968 1 7 3 57.74 1.30 1.5968 7 1 3 58.16 4.04 1.5863 7 4 0 58.65 2.09 1.5740 3 7 2 60.13 2.55 1.5388 4 3 4 61.72 1.81 1.5029 1 2 5 61.81 1.10 1.5010 10 0 1 62.12 5.40 1.4941 1 6 4 62.66 3.53 1.4826 5 6 2 62.79 1.33 1.4798 9 2 1 63.69 2.06 1.4612 3 1 5 64.08 2.99 1.4531 3 5 4 64.61 3.72 1.4425 8 3 2 64.66 4.58 1.4416 0 4 5 64.74 3.83 1.4399 5 7 1 65.57 2.15 1.4237 0 10 2 65.67 3.57 1.4217 0 9 3 65.67 1.61 1.4217 9 0 3 65.70 4.13 1.4212 8 4 1 66.06 3.06 1.4143 9 3 0 66.53 1.87 1.4055 2 9 2 67.52 2.97 1.3872 5 0 5 67.91 5.80 1.3803 5 4 4 68.46 2.43 1.3704 4 2 5 68.54 2.67 1.3690 0 11 1 69.45 5.25 1.3533 4 7 3 69.45 3.84 1.3533 7 4 3 69.83 1.18 1.3469 8 5 0 71.25 1.18 1.3235 3 4 5 72.25 3.79 1.3076 4 9 1 72.25 1.23 1.3076 11 1 1 72.94 1.91 1.2970 0 0 6 73.46 1.91 1.2891 7 3 4 74.42 1.04 1.2748 12 0 0 74.96 2.74 1.2670 1 10 3 74.96 1.75 1.2670 10 1 3 75.76 1.16 1.2555 9 4 2 76.56 1.33 1.2444 2 2 6 77.07 1.60 1.2374 6 5 4 78.02 2.21 1.2248 10 4 0 78.86 1.04 1.2138 3 8 4 79.24 1.23 1.2090 1 4 6 79.38 1.22 1.2071 8 0 5 80.23 1.72 1.1965 8 6 2 80.32 1.48 1.1953 8 5 3 80.63 2.53 1.1915 9 2 4 82.04 1.33 1.1746 1 8 5 82.88 1.25 1.1649 12 1 2 82.92 1.06 1.1644 6 4 5 83.80 1.16 1.1544 3 7 5 83.87 1.81 1.1535 12 2 1 84.63 1.01 1.1451 11 3 2 85.60 1.10 1.1346 7 7 3 87.16 3.09 1.1183 4 4 6 89.88 1.22 1.0914 4 11 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.