Nuffieldite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110088 Moelo Y, Meerschaut A, Makovicky E The Canadian Mineralogist 35 (1997) 1497-1508 Refinement of the crystal structure of nuffieldite, Pb2Cu1.4(Pb.4Bi.4Sb.2)Bi2S7: Structural relationships and genesis of complex lead sulfosalt structures _database_code_amcsd 0005532 CELL PARAMETERS: 14.5920 21.3170 4.0404 90.000 90.000 90.000 SPACE GROUP: Pbnm ATOM X Y Z OCCUPANCY ISO(B) Pb 0.15580 0.19550 0.25000 1.000 1.998 Bi 0.39050 0.33299 0.25000 1.000 1.169 Pb 0.63260 0.02390 0.25000 1.000 2.658 Bi 0.60000 0.47090 0.25000 0.390 1.621 Pb 0.60000 0.47090 0.25000 0.370 1.621 Sb 0.60000 0.47090 0.25000 0.240 1.621 Bi 0.95400 0.34229 0.25000 1.000 1.358 Cu 0.67180 0.17220 0.25000 1.000 2.000 Cu 0.28100 0.06960 0.25000 0.370 1.900 S 0.51860 0.24370 0.25000 1.000 1.000 S 0.00670 0.11090 0.25000 1.000 1.200 S 0.44290 0.06340 0.25000 1.000 1.100 S 0.80060 0.23110 0.25000 1.000 0.900 S 0.12900 0.37080 0.25000 1.000 1.000 S 0.72690 0.38790 0.25000 1.000 1.400 S 0.31080 0.47090 0.25000 1.000 1.700 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 13 +/- 19 +/- 3 MAX. ABS. INTENSITY / VOLUME**2: 62.38623791 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.13 11.89 7.2960 2 0 0 12.82 1.07 6.9029 2 1 0 16.63 1.60 5.3292 0 4 0 17.42 2.87 5.0904 2 3 0 18.71 2.20 4.7421 3 1 0 20.64 7.17 4.3035 2 4 0 21.72 6.39 4.0923 1 5 0 22.15 62.79 4.0137 3 3 0 22.84 1.15 3.8939 1 0 1 23.22 2.12 3.8305 1 1 1 23.55 12.37 3.7781 0 2 1 24.18 55.59 3.6810 2 5 0 24.34 60.29 3.6575 1 2 1 24.40 48.25 3.6480 4 0 0 24.76 43.88 3.5957 4 1 0 25.06 68.03 3.5528 0 6 0 25.55 34.81 3.4870 2 1 1 25.81 1.00 3.4520 1 6 0 25.81 6.61 3.4514 4 2 0 26.10 10.21 3.4148 1 3 1 26.57 28.02 3.3549 2 2 1 27.71 1.58 3.2197 0 4 1 27.83 13.04 3.2061 3 5 0 27.93 3.57 3.1942 2 6 0 28.20 100.00 3.1647 2 3 1 28.39 14.98 3.1440 1 4 1 28.72 5.76 3.1080 3 0 1 29.03 1.75 3.0755 3 1 1 29.68 11.89 3.0103 4 4 0 29.95 49.67 2.9837 3 2 1 29.97 5.19 2.9811 1 7 0 30.34 28.83 2.9456 2 4 1 30.93 2.78 2.8914 5 1 0 31.11 44.70 2.8752 1 5 1 31.17 2.81 2.8690 3 6 0 31.42 34.66 2.8475 3 3 1 31.79 16.14 2.8148 5 2 0 31.84 8.78 2.8103 2 7 0 32.30 32.00 2.7718 4 5 0 32.92 58.78 2.7211 2 5 1 33.19 3.14 2.6996 5 3 0 33.36 2.93 2.6861 4 1 1 33.37 20.36 2.6848 3 4 1 33.59 14.91 2.6681 0 6 1 33.63 2.46 2.6646 0 8 0 34.21 7.24 2.6213 1 8 0 34.76 1.43 2.5811 3 7 0 35.06 1.27 2.5597 5 4 0 35.26 30.02 2.5452 4 6 0 35.48 18.82 2.5302 4 3 1 35.75 3.39 2.5115 3 5 1 35.84 3.80 2.5058 2 6 1 37.21 3.11 2.4163 6 1 0 37.34 2.79 2.4082 5 5 0 37.49 14.93 2.3988 1 7 1 37.95 5.35 2.3711 6 2 0 38.04 7.62 2.3658 5 0 1 38.28 10.38 2.3514 5 1 1 38.48 2.70 2.3392 3 6 1 38.51 7.63 2.3378 4 7 0 39.00 35.75 2.3096 5 2 1 39.04 4.05 2.3071 2 7 1 39.15 2.99 2.3010 6 3 0 39.42 7.70 2.2857 4 5 1 39.98 1.27 2.2551 5 6 0 40.02 1.49 2.2528 2 9 0 40.17 1.49 2.2447 5 3 1 40.56 22.02 2.2244 0 8 1 41.04 13.91 2.1990 1 8 1 41.52 15.92 2.1752 3 7 1 41.77 10.65 2.1623 5 4 1 41.95 2.54 2.1535 4 6 1 41.99 2.62 2.1517 4 8 0 42.40 1.20 2.1317 0 10 0 42.45 2.51 2.1295 3 9 0 42.49 11.29 2.1277 2 8 1 42.81 3.30 2.1125 6 5 0 42.92 1.14 2.1070 5 7 0 43.65 1.01 2.0738 6 1 1 44.27 4.88 2.0462 2 10 0 44.27 7.28 2.0458 7 2 0 44.29 19.92 2.0449 6 2 1 44.79 9.53 2.0236 1 9 1 44.79 5.16 2.0235 4 7 1 44.80 2.80 2.0229 3 8 1 44.87 52.90 2.0202 0 0 2 45.34 9.83 2.0003 7 3 0 45.67 2.22 1.9866 4 9 0 46.10 5.36 1.9692 5 6 1 46.13 15.30 1.9678 5 8 0 46.13 10.72 1.9676 2 9 1 46.79 10.19 1.9413 7 4 0 46.81 7.67 1.9406 6 4 1 47.87 5.26 1.9004 6 7 0 48.31 16.04 1.8839 3 9 1 48.61 29.63 1.8730 2 11 0 48.64 2.36 1.8720 6 5 1 48.70 1.83 1.8698 1 10 1 48.74 16.69 1.8683 5 7 1 49.57 6.74 1.8391 5 9 0 49.87 1.24 1.8287 2 4 2 49.96 2.10 1.8254 2 10 1 49.97 18.26 1.8252 7 2 1 50.20 2.67 1.8174 8 1 0 50.37 1.31 1.8115 1 5 2 50.58 12.33 1.8045 3 3 2 50.78 1.42 1.7979 8 2 0 50.80 6.35 1.7974 6 6 1 51.24 1.28 1.7827 4 9 1 51.61 13.16 1.7710 2 5 2 51.67 1.76 1.7691 5 8 1 51.72 10.74 1.7673 4 0 2 51.74 2.07 1.7667 8 3 0 51.92 10.16 1.7613 4 1 2 52.02 1.45 1.7579 3 10 1 52.08 16.34 1.7561 0 6 2 52.28 15.12 1.7498 7 4 1 52.48 1.37 1.7435 4 2 2 52.76 1.17 1.7349 1 11 1 53.06 1.27 1.7260 2 12 0 53.25 1.16 1.7202 7 7 0 53.27 1.99 1.7196 6 7 1 53.55 2.22 1.7114 4 11 0 53.62 3.64 1.7092 3 5 2 53.68 1.21 1.7074 2 6 2 53.96 8.03 1.6993 2 11 1 54.04 3.59 1.6968 6 9 0 54.72 3.32 1.6775 4 4 2 54.85 3.04 1.6738 5 9 1 54.90 1.57 1.6724 1 7 2 55.44 8.66 1.6574 8 1 1 55.49 1.17 1.6560 5 1 2 55.98 3.63 1.6426 7 6 1 56.01 1.13 1.6418 7 8 0 56.03 3.43 1.6414 6 8 1 56.03 5.28 1.6412 5 2 2 56.06 2.51 1.6404 2 7 2 56.36 11.08 1.6326 4 5 2 56.47 3.25 1.6295 1 13 0 56.60 1.57 1.6262 0 12 1 56.93 1.15 1.6174 5 3 2 56.96 2.43 1.6167 9 1 0 57.49 2.15 1.6031 6 10 0 57.60 2.42 1.6001 1 8 2 58.31 11.36 1.5823 4 6 2 58.38 1.81 1.5807 9 3 0 59.60 3.45 1.5511 9 4 0 59.66 1.25 1.5499 6 1 2 59.70 4.55 1.5489 8 5 1 59.75 1.28 1.5477 5 5 2 60.18 2.23 1.5377 6 2 2 60.58 3.37 1.5285 4 7 2 60.84 1.94 1.5226 0 14 0 61.04 1.28 1.5181 6 3 2 61.15 1.43 1.5156 6 11 0 61.20 2.72 1.5144 1 14 0 61.34 5.96 1.5112 1 13 1 61.81 9.01 1.5010 9 1 1 62.30 3.06 1.4904 7 10 0 62.54 1.07 1.4853 4 12 1 63.13 1.36 1.4728 4 8 2 63.47 1.41 1.4656 3 9 2 63.74 1.54 1.4600 6 5 2 63.78 3.99 1.4592 7 9 1 64.22 7.35 1.4503 3 13 1 64.48 2.44 1.4451 8 9 0 64.86 2.69 1.4376 2 10 2 64.86 4.21 1.4375 7 2 2 65.19 2.37 1.4311 9 7 0 65.51 3.54 1.4248 0 14 1 65.69 5.27 1.4214 7 3 2 65.81 1.25 1.4190 6 11 1 65.82 1.06 1.4189 9 5 1 65.95 1.18 1.4165 4 9 2 66.31 8.47 1.4096 5 8 2 66.55 1.48 1.4052 4 14 0 66.68 7.25 1.4026 4 13 1 66.84 6.25 1.3998 7 4 2 66.91 1.69 1.3984 2 14 1 66.92 4.53 1.3983 7 10 1 67.69 2.86 1.3842 6 7 2 67.89 1.52 1.3806 10 5 0 68.29 17.82 1.3735 2 11 2 69.06 4.22 1.3600 5 9 2 69.54 3.37 1.3518 6 12 1 69.58 1.60 1.3511 8 1 2 69.65 4.00 1.3500 5 14 0 69.71 7.96 1.3490 9 7 1 69.78 3.20 1.3477 5 13 1 70.30 1.13 1.3391 7 11 1 70.37 2.39 1.3379 9 9 0 70.71 1.09 1.3323 0 16 0 70.81 2.17 1.3306 1 2 3 70.86 1.38 1.3299 8 3 2 71.22 3.21 1.3240 11 1 0 71.35 1.21 1.3219 2 1 3 71.83 1.33 1.3143 2 2 3 72.04 1.27 1.3109 8 10 1 72.37 1.62 1.3058 4 11 2 72.61 5.49 1.3020 2 3 3 72.79 2.39 1.2993 6 9 2 73.24 1.88 1.2924 3 15 1 73.37 1.35 1.2905 9 10 0 73.50 2.52 1.2884 3 2 3 73.58 1.71 1.2873 11 4 0 73.71 1.59 1.2853 2 4 3 73.92 8.85 1.2822 7 12 1 74.05 5.57 1.2802 10 6 1 74.11 2.40 1.2793 1 5 3 74.22 1.30 1.2777 5 15 0 74.28 1.84 1.2768 3 3 3 74.86 2.39 1.2683 1 13 2 75.07 1.14 1.2653 0 16 1 75.11 3.43 1.2648 2 5 3 75.29 1.92 1.2622 9 1 2 75.37 1.23 1.2611 3 4 3 75.41 2.16 1.2606 1 16 1 75.58 1.65 1.2582 11 1 1 75.75 1.59 1.2557 6 10 2 76.52 1.42 1.2449 9 3 2 76.59 1.64 1.2439 4 3 3 77.19 2.86 1.2358 2 17 0 77.60 2.59 1.2303 9 4 2 77.78 1.28 1.2279 7 13 1 77.82 1.15 1.2274 1 7 3 77.85 1.15 1.2270 6 15 0 77.89 2.32 1.2265 11 4 1 78.03 2.66 1.2245 3 16 1 78.32 1.06 1.2209 5 1 3 78.69 1.51 1.2159 0 14 2 78.77 3.05 1.2149 5 2 3 78.97 1.06 1.2123 6 11 2 79.02 2.08 1.2117 1 14 2 79.26 1.72 1.2086 11 5 1 79.79 2.55 1.2020 0 8 3 80.00 2.75 1.1993 7 10 2 80.11 1.36 1.1979 1 8 3 80.31 1.87 1.1954 4 16 1 80.43 1.54 1.1940 3 7 3 80.60 1.09 1.1919 5 4 3 81.09 1.28 1.1860 2 8 3 81.97 2.08 1.1754 8 9 2 82.34 2.27 1.1711 6 2 3 82.62 2.10 1.1678 9 7 2 82.90 1.49 1.1646 11 7 1 83.05 2.27 1.1629 3 17 1 83.52 1.96 1.1575 12 2 1 83.66 1.52 1.1560 2 9 3 83.87 1.27 1.1536 4 14 2 85.12 1.36 1.1398 10 5 2 85.26 2.01 1.1383 3 9 3 85.33 3.76 1.1376 12 4 1 85.59 2.47 1.1348 5 7 3 86.52 2.75 1.1249 7 2 3 86.76 3.70 1.1224 5 14 2 87.44 2.39 1.1155 9 9 2 87.76 1.06 1.1122 0 16 2 88.11 1.61 1.1087 9 13 1 88.24 3.11 1.1074 11 1 2 88.31 2.08 1.1067 3 18 1 88.32 2.45 1.1066 7 4 3 89.66 1.42 1.0935 2 11 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.