Bornite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R050536 Koto K, Morimoto N Acta Crystallographica B31 (1975) 2268-2273 Superstructure investigation of bornite, Cu5FeS4, by the modified partial Patterson function Locality: Cornwall, England CELL PARAMETERS: 10.9640 21.8740 10.9620 90.000 90.000 90.000 SPACE GROUP: Pbca ATOM X Y Z OCCUPANCY ISO(B) S 0.00460 -0.00060 0.25410 1.000 0.740 S 0.00260 0.25050 0.25300 1.000 1.300 S 0.24460 0.12510 0.25740 1.000 0.900 S 0.25180 0.00150 0.50730 1.000 0.810 S 0.00160 0.12710 0.49630 1.000 1.080 S -0.00660 0.12290 -0.00770 1.000 0.880 S 0.25410 0.12170 0.74750 1.000 0.940 S 0.24520 0.24760 0.49630 1.000 0.980 Cu 0.13310 0.05730 0.36880 0.833 2.410 Fe 0.13310 0.05730 0.36880 0.167 2.410 Cu 0.10530 0.06190 0.62230 0.833 3.170 Fe 0.10530 0.06190 0.62230 0.167 3.170 Cu 0.39120 0.05930 0.37080 0.833 2.740 Fe 0.39120 0.05930 0.37080 0.167 2.740 Cu 0.37660 0.05980 0.63180 0.833 1.790 Fe 0.37660 0.05980 0.63180 0.167 1.790 Cu 0.11920 0.19010 0.37270 0.833 1.840 Fe 0.11920 0.19010 0.37270 0.167 1.840 Cu 0.12480 0.18710 0.64400 0.833 2.770 Fe 0.12480 0.18710 0.64400 0.167 2.770 Cu 0.37770 0.19060 0.35880 0.833 2.860 Fe 0.37770 0.19060 0.35880 0.167 2.860 Cu 0.38040 0.19340 0.61700 0.833 2.380 Fe 0.38040 0.19340 0.61700 0.167 2.380 Cu 0.14420 0.06980 0.89170 0.833 3.250 Fe 0.14420 0.06980 0.89170 0.167 3.250 Cu 0.34240 0.07900 0.09630 0.833 3.990 Fe 0.34240 0.07900 0.09630 0.167 3.990 Cu 0.14090 0.17610 0.10140 0.833 3.480 Fe 0.14090 0.17610 0.10140 0.167 3.480 Cu 0.34950 0.17710 0.89900 0.833 3.790 Fe 0.34950 0.17710 0.89900 0.167 3.790 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 20 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 47.63385624 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.00 4.68 6.3245 1 2 1 18.55 1.25 4.7844 2 1 1 18.55 1.57 4.7839 1 1 2 21.84 5.49 4.0687 2 3 1 21.85 5.55 4.0684 1 3 2 26.98 11.97 3.3050 3 2 1 26.98 12.26 3.3045 1 2 3 27.03 12.07 3.2991 1 6 1 27.32 6.29 3.2643 2 5 1 27.32 6.16 3.2641 1 5 2 28.22 41.86 3.1622 2 4 2 29.66 1.01 3.0115 2 1 3 31.89 11.38 2.8064 3 3 2 31.89 11.36 2.8063 2 3 3 32.67 19.15 2.7410 4 0 0 32.68 19.32 2.7405 0 0 4 32.75 19.79 2.7343 0 8 0 34.02 1.73 2.6352 2 7 1 34.02 2.31 2.6351 1 7 2 35.70 8.92 2.5148 3 2 3 35.74 9.38 2.5124 3 6 1 35.74 9.27 2.5122 1 6 3 35.97 12.30 2.4968 3 5 2 35.97 12.49 2.4967 2 5 3 41.43 1.69 2.1792 3 7 2 41.44 1.41 2.1792 2 7 3 42.90 9.14 2.1082 3 6 3 46.88 49.18 1.9380 4 0 4 46.94 50.04 1.9358 4 8 0 46.94 49.96 1.9356 0 8 4 54.95 1.44 1.6711 5 6 3 54.95 1.35 1.6710 3 6 5 55.00 1.38 1.6695 3 10 3 55.62 5.01 1.6525 6 4 2 55.63 4.96 1.6523 2 4 6 55.73 5.00 1.6495 2 12 2 58.36 5.55 1.5811 4 8 4 60.29 2.01 1.5352 7 2 1 60.30 1.99 1.5349 1 2 7 60.44 2.19 1.5316 1 14 1 63.03 1.60 1.4749 7 3 2 63.04 1.66 1.4746 2 3 7 63.15 1.15 1.4722 3 13 2 63.15 1.12 1.4722 2 13 3 65.38 1.76 1.4273 7 2 3 65.39 1.79 1.4271 3 2 7 65.41 1.80 1.4268 7 6 1 65.42 1.87 1.4266 1 6 7 65.53 1.92 1.4245 3 14 1 65.53 1.95 1.4244 1 14 3 65.56 1.87 1.4240 7 5 2 65.57 1.90 1.4238 2 5 7 68.46 4.34 1.3705 8 0 0 68.47 4.28 1.3702 0 0 8 68.65 4.63 1.3671 0 16 0 70.30 1.04 1.3390 7 6 3 70.31 1.03 1.3388 3 6 7 70.42 1.14 1.3370 3 14 3 75.63 1.18 1.2574 6 4 6 75.72 1.21 1.2562 6 12 2 75.72 1.19 1.2561 2 12 6 87.14 6.17 1.1185 8 8 4 87.15 6.09 1.1184 4 8 8 87.27 6.48 1.1171 4 16 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.