Bournonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R050111 Edenharter A, Nowacki W, Takeuchi Y Zeitschrift fur Kristallographie 131 (1970) 397-417 Verfeinerung der kristallstruktur von bournonit [SbS3)2|Cu(IV)2Pb(VII)Pb(VIII)] und von seligmannit [(AsS3)2)|Cu(IV)2Pb(VII)Pb(VIII)] Locality: Kanton Graubunden CELL PARAMETERS: 8.1493 8.7000 7.8106 90.000 90.000 90.000 SPACE GROUP: Pn2_1m ATOM X Y Z OCCUPANCY ISO(B) Pb 0.07380 0.99050 0.00000 1.000 1.591 Pb 0.55709 0.17696 0.50000 1.000 1.537 Sb 0.07050 0.04091 0.50000 1.000 1.390 Sb 0.50655 0.14958 0.00000 1.000 1.770 Cu 0.27597 0.42275 0.24384 1.000 1.916 S 0.23995 0.27917 0.00000 1.000 1.514 S 0.23187 0.28860 0.50000 1.000 1.304 S 0.10572 0.63870 0.23753 1.000 1.466 S 0.56333 0.48165 0.26830 1.000 1.663 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 7 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 90.63248719 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.86 2.16 8.1493 1 0 0 14.90 2.64 5.9476 1 1 0 15.24 19.66 5.8120 0 1 1 15.72 11.80 5.6389 1 0 1 18.75 7.55 4.7319 1 1 1 20.42 23.39 4.3500 0 2 0 21.81 23.25 4.0746 2 0 0 22.77 35.85 3.9053 0 0 2 23.18 47.46 3.8375 1 2 0 24.12 24.02 3.6900 2 1 0 24.64 1.14 3.6126 2 0 1 26.72 4.13 3.3364 2 1 1 27.32 21.31 3.2645 1 1 2 30.05 29.98 2.9738 2 2 0 30.77 20.39 2.9060 0 2 2 31.74 34.53 2.8194 2 0 2 32.21 13.87 2.7792 2 2 1 32.72 100.00 2.7372 1 2 2 32.78 12.44 2.7322 1 3 0 32.95 6.16 2.7187 0 3 1 32.97 1.66 2.7164 3 0 0 33.41 47.84 2.6821 2 1 2 34.59 29.08 2.5930 3 1 0 34.79 8.04 2.5789 1 3 1 34.97 7.50 2.5657 3 0 1 36.01 2.14 2.4942 0 1 3 37.72 2.90 2.3850 1 1 3 38.03 9.54 2.3659 2 2 2 38.09 1.36 2.3627 2 3 0 39.10 8.04 2.3041 3 2 0 39.86 2.14 2.2615 2 3 1 40.29 8.38 2.2387 1 3 2 40.45 2.47 2.2300 3 0 2 41.52 4.34 2.1750 0 4 0 41.82 3.43 2.1602 3 1 2 43.04 12.44 2.1014 1 4 0 44.65 2.60 2.0293 1 4 1 44.84 1.07 2.0215 2 3 2 45.72 3.44 1.9844 3 2 2 45.74 6.03 1.9837 4 1 0 45.77 15.77 1.9825 3 3 0 46.35 6.56 1.9589 2 2 3 46.51 22.16 1.9526 0 0 4 46.90 1.48 1.9373 0 3 3 47.87 1.84 1.9002 0 4 2 48.29 2.86 1.8848 1 3 3 48.43 2.28 1.8796 3 0 3 48.88 1.38 1.8634 2 4 1 49.24 24.03 1.8505 1 4 2 50.85 6.64 1.7956 4 2 1 51.29 3.24 1.7814 0 2 4 51.68 23.69 1.7686 4 1 2 51.71 12.73 1.7678 3 3 2 51.93 3.89 1.7609 2 0 4 52.59 9.85 1.7403 1 2 4 53.06 5.43 1.7259 2 1 4 53.19 6.64 1.7221 2 4 2 53.88 1.76 1.7016 1 5 0 54.01 1.06 1.6978 3 4 0 55.05 6.49 1.6682 4 2 2 55.25 5.96 1.6626 1 5 1 55.38 5.71 1.6591 3 4 1 56.37 7.80 1.6322 2 2 4 56.44 1.07 1.6303 4 3 1 56.46 1.83 1.6299 5 0 0 57.60 1.23 1.6002 2 5 0 57.79 1.38 1.5955 5 0 1 58.06 3.74 1.5886 1 3 4 58.84 1.45 1.5693 5 1 1 59.24 9.32 1.5598 3 1 4 59.35 3.04 1.5570 3 4 2 59.88 1.08 1.5446 2 4 3 60.68 1.24 1.5262 5 2 0 61.61 3.84 1.5053 4 2 3 62.33 3.23 1.4897 3 2 4 62.68 1.77 1.4821 5 1 2 62.75 3.91 1.4807 2 5 2 64.09 1.84 1.4530 0 4 4 64.24 1.49 1.4500 0 6 0 65.22 6.05 1.4304 1 4 4 65.53 3.86 1.4244 1 5 3 65.65 3.04 1.4221 3 4 3 65.68 1.54 1.4215 5 2 2 65.72 3.81 1.4208 5 3 0 67.28 3.41 1.3916 4 1 4 67.30 7.94 1.3912 3 3 4 68.38 1.71 1.3718 3 5 2 68.71 3.43 1.3661 2 6 0 68.81 1.13 1.3644 5 1 3 69.10 3.29 1.3593 0 6 2 69.17 1.54 1.3582 6 0 0 69.90 1.00 1.3457 2 6 1 70.13 1.48 1.3420 6 1 0 70.53 4.41 1.3352 5 3 2 71.27 1.84 1.3231 4 5 0 71.31 1.13 1.3226 6 1 1 72.63 1.23 1.3018 0 0 6 73.43 1.14 1.2895 2 6 2 73.63 1.95 1.2865 5 4 1 73.87 1.03 1.2829 1 5 4 74.81 1.27 1.2691 6 1 2 75.28 2.66 1.2624 3 6 1 75.93 3.31 1.2532 4 5 2 76.07 1.19 1.2513 5 0 4 76.88 1.86 1.2400 2 0 6 77.42 5.27 1.2328 1 2 6 77.80 2.67 1.2276 2 1 6 77.82 2.01 1.2274 0 7 1 78.76 1.98 1.2150 6 3 1 80.58 1.21 1.1922 4 2 5 81.93 1.06 1.1760 5 5 1 81.99 1.45 1.1753 2 7 1 82.60 1.04 1.1681 4 6 1 82.77 1.12 1.1661 5 4 3 82.94 1.22 1.1641 0 6 4 84.12 1.21 1.1508 1 5 5 84.23 1.37 1.1496 3 4 5 84.29 3.18 1.1489 5 3 4 84.36 1.40 1.1481 3 6 3 84.96 1.03 1.1415 7 1 1 85.36 1.08 1.1373 2 7 2 86.84 1.27 1.1216 0 7 3 87.06 2.95 1.1193 2 6 4 87.42 1.12 1.1157 7 0 2 87.48 1.37 1.1150 6 0 4 87.77 1.20 1.1121 6 3 3 88.31 3.07 1.1066 1 4 6 88.38 1.37 1.1060 6 1 4 88.48 1.54 1.1050 6 4 2 89.47 1.77 1.0953 4 5 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.