Nuffieldite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100113 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: 14.6340 21.3500 4.0505 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: 61.91435295 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.10 11.89 7.3170 2 0 0 12.79 1.07 6.9218 2 1 0 16.61 1.59 5.3375 0 4 0 17.38 2.86 5.1016 2 3 0 18.66 2.20 4.7555 3 1 0 20.60 7.16 4.3121 2 4 0 21.68 6.38 4.0991 1 5 0 22.09 62.77 4.0236 3 3 0 22.78 1.15 3.9037 1 0 1 23.16 2.12 3.8401 1 1 1 23.49 12.36 3.7870 0 2 1 24.13 55.51 3.6880 2 5 0 24.28 60.28 3.6663 1 2 1 24.33 48.30 3.6585 4 0 0 24.69 43.92 3.6059 4 1 0 25.02 67.87 3.5583 0 6 0 25.48 34.82 3.4959 2 1 1 25.74 6.62 3.4609 4 2 0 25.77 1.00 3.4576 1 6 0 26.03 10.21 3.4226 1 3 1 26.50 28.02 3.3633 2 2 1 27.65 1.58 3.2266 0 4 1 27.77 13.04 3.2129 3 5 0 27.88 3.56 3.2000 2 6 0 28.13 100.00 3.1722 2 3 1 28.32 14.98 3.1509 1 4 1 28.65 5.76 3.1162 3 0 1 28.96 1.75 3.0836 3 1 1 29.60 11.90 3.0177 4 4 0 29.87 49.72 2.9914 3 2 1 29.93 5.18 2.9858 1 7 0 30.27 28.84 2.9523 2 4 1 30.84 2.78 2.8997 5 1 0 31.04 44.70 2.8812 1 5 1 31.11 2.81 2.8748 3 6 0 31.34 34.70 2.8546 3 3 1 31.70 16.17 2.8226 5 2 0 31.79 8.77 2.8152 2 7 0 32.22 32.02 2.7782 4 5 0 32.84 58.80 2.7270 2 5 1 33.09 3.14 2.7068 5 3 0 33.27 2.94 2.6933 4 1 1 33.29 20.38 2.6911 3 4 1 33.52 14.91 2.6733 0 6 1 33.58 2.45 2.6688 0 8 0 34.15 7.23 2.6254 1 8 0 34.69 1.43 2.5861 3 7 0 34.96 1.27 2.5663 5 4 0 35.18 30.04 2.5508 4 6 0 35.39 18.84 2.5367 4 3 1 35.67 3.39 2.5172 3 5 1 35.76 3.80 2.5110 2 6 1 37.10 3.12 2.4232 6 1 0 37.25 2.79 2.4141 5 5 0 37.42 14.93 2.4034 1 7 1 37.84 5.36 2.3777 6 2 0 37.93 7.64 2.3723 5 0 1 38.17 10.40 2.3578 5 1 1 38.40 2.70 2.3443 3 6 1 38.43 7.63 2.3427 4 7 0 38.89 35.83 2.3158 5 2 1 38.96 4.05 2.3117 2 7 1 39.04 3.00 2.3073 6 3 0 39.33 7.71 2.2911 4 5 1 39.88 1.27 2.2604 5 6 0 39.95 1.48 2.2566 2 9 0 40.06 1.49 2.2506 5 3 1 40.48 22.01 2.2285 0 8 1 40.96 13.91 2.2031 1 8 1 41.42 15.93 2.1797 3 7 1 41.66 10.67 2.1678 5 4 1 41.85 2.55 2.1585 4 6 1 41.90 2.63 2.1561 4 8 0 42.33 1.20 2.1350 0 10 0 42.37 2.51 2.1333 3 9 0 42.40 11.29 2.1318 2 8 1 42.69 3.31 2.1179 6 5 0 42.82 1.14 2.1118 5 7 0 43.52 1.01 2.0795 6 1 1 44.14 7.30 2.0516 7 2 0 44.17 19.98 2.0505 6 2 1 44.19 4.88 2.0495 2 10 0 44.69 5.16 2.0279 4 7 1 44.70 9.54 2.0273 1 9 1 44.71 2.80 2.0270 3 8 1 44.75 53.03 2.0252 0 0 2 45.21 9.86 2.0058 7 3 0 45.58 2.23 1.9904 4 9 0 45.98 5.37 1.9739 5 6 1 46.02 15.32 1.9720 5 8 0 46.04 10.72 1.9713 2 9 1 46.66 10.21 1.9466 7 4 0 46.68 7.69 1.9457 6 4 1 47.75 5.27 1.9048 6 7 0 48.21 16.06 1.8875 3 9 1 48.51 2.36 1.8768 6 5 1 48.53 29.62 1.8760 2 11 0 48.61 1.83 1.8732 1 10 1 48.62 16.72 1.8726 5 7 1 49.46 6.75 1.8429 5 9 0 49.74 1.24 1.8331 2 4 2 49.82 18.33 1.8302 7 2 1 49.87 2.10 1.8288 2 10 1 50.05 2.68 1.8226 8 1 0 50.25 1.31 1.8157 1 5 2 50.45 12.37 1.8090 3 3 2 50.63 1.42 1.8030 8 2 0 50.66 6.37 1.8018 6 6 1 51.13 1.29 1.7864 4 9 1 51.48 13.19 1.7752 2 5 2 51.54 1.76 1.7731 5 8 1 51.58 10.78 1.7719 4 0 2 51.59 2.08 1.7717 8 3 0 51.77 10.19 1.7658 4 1 2 51.91 1.45 1.7613 3 10 1 51.95 16.37 1.7601 0 6 2 52.13 15.17 1.7545 7 4 1 52.34 1.38 1.7480 4 2 2 52.67 1.17 1.7379 1 11 1 52.97 1.27 1.7288 2 12 0 53.11 1.17 1.7244 7 7 0 53.13 1.99 1.7237 6 7 1 53.44 2.22 1.7146 4 11 0 53.48 3.64 1.7133 3 5 2 53.55 1.21 1.7113 2 6 2 53.86 8.03 1.7023 2 11 1 53.92 3.60 1.7005 6 9 0 54.57 3.33 1.6816 4 4 2 54.72 3.04 1.6774 5 9 1 54.77 1.57 1.6761 1 7 2 55.27 8.70 1.6621 8 1 1 55.33 1.17 1.6604 5 1 2 55.83 3.64 1.6468 7 6 1 55.87 1.13 1.6457 7 8 0 55.87 5.30 1.6455 5 2 2 55.89 3.43 1.6452 6 8 1 55.93 2.52 1.6440 2 7 2 56.21 11.11 1.6366 4 5 2 56.38 3.25 1.6321 1 13 0 56.49 1.57 1.6290 0 12 1 56.77 1.15 1.6216 5 3 2 56.78 2.44 1.6213 9 1 0 57.36 2.15 1.6065 6 10 0 57.47 2.42 1.6036 1 8 2 58.16 11.39 1.5861 4 6 2 58.20 1.82 1.5852 9 3 0 59.42 3.47 1.5554 9 4 0 59.48 1.26 1.5540 6 1 2 59.53 4.57 1.5530 8 5 1 59.59 1.29 1.5516 5 5 2 60.00 2.24 1.5418 6 2 2 60.42 3.38 1.5321 4 7 2 60.73 1.94 1.5250 0 14 0 60.86 1.29 1.5221 6 3 2 61.01 1.43 1.5187 6 11 0 61.10 2.72 1.5168 1 14 0 61.23 5.96 1.5138 1 13 1 61.62 9.05 1.5052 9 1 1 62.14 3.06 1.4937 7 10 0 62.40 1.07 1.4881 4 12 1 62.97 1.36 1.4761 4 8 2 63.32 1.42 1.4688 3 9 2 63.56 1.55 1.4637 6 5 2 63.62 4.01 1.4626 7 9 1 64.09 7.35 1.4529 3 13 1 64.31 2.45 1.4486 8 9 0 64.67 4.22 1.4413 7 2 2 64.71 2.69 1.4406 2 10 2 65.00 2.38 1.4348 9 7 0 65.39 3.54 1.4272 0 14 1 65.50 5.29 1.4251 7 3 2 65.62 1.07 1.4227 9 5 1 65.66 1.25 1.4220 6 11 1 65.78 1.19 1.4196 4 9 2 66.14 8.50 1.4129 5 8 2 66.42 1.48 1.4076 4 14 0 66.54 7.26 1.4052 4 13 1 66.64 6.28 1.4034 7 4 2 66.75 4.54 1.4015 7 10 1 66.78 1.69 1.4008 2 14 1 67.50 2.88 1.3875 6 7 2 67.68 1.52 1.3844 10 5 0 68.13 17.86 1.3763 2 11 2 68.89 4.23 1.3630 5 9 2 69.37 1.61 1.3548 8 1 2 69.38 3.38 1.3546 6 12 1 69.50 7.99 1.3525 9 7 1 69.50 4.01 1.3524 5 14 0 69.63 3.21 1.3503 5 13 1 70.12 1.14 1.3421 7 11 1 70.17 2.40 1.3412 9 9 0 70.58 1.09 1.3344 0 16 0 70.61 2.18 1.3339 1 2 3 70.64 1.38 1.3335 8 3 2 70.99 3.23 1.3278 11 1 0 71.15 1.22 1.3252 2 1 3 71.62 1.34 1.3176 2 2 3 71.85 1.27 1.3140 8 10 1 72.19 1.62 1.3086 4 11 2 72.40 5.51 1.3052 2 3 3 72.59 2.40 1.3023 6 9 2 73.09 1.88 1.2947 3 15 1 73.16 1.36 1.2936 9 10 0 73.29 2.53 1.2917 3 2 3 73.34 1.72 1.2909 11 4 0 73.50 1.59 1.2885 2 4 3 73.74 8.88 1.2849 7 12 1 73.82 5.60 1.2837 10 6 1 73.91 2.41 1.2824 1 5 3 74.07 1.85 1.2800 3 3 3 74.07 1.30 1.2800 5 15 0 74.69 2.40 1.2708 1 13 2 74.90 3.45 1.2679 2 5 3 74.93 1.14 1.2674 0 16 1 75.05 1.92 1.2657 9 1 2 75.15 1.24 1.2642 3 4 3 75.26 2.16 1.2626 1 16 1 75.32 1.66 1.2617 11 1 1 75.54 1.60 1.2586 6 10 2 76.28 1.43 1.2483 9 3 2 76.37 1.65 1.2471 4 3 3 77.05 2.86 1.2378 2 17 0 77.36 2.61 1.2336 9 4 2 77.59 1.29 1.2304 7 13 1 77.61 1.15 1.2302 1 7 3 77.63 2.33 1.2299 11 4 1 77.67 1.15 1.2293 6 15 0 77.88 2.66 1.2266 3 16 1 78.08 1.06 1.2240 5 1 3 78.52 1.51 1.2182 0 14 2 78.53 3.06 1.2180 5 2 3 78.76 1.06 1.2150 6 11 2 78.84 2.08 1.2140 1 14 2 79.00 1.73 1.2120 11 5 1 79.57 2.55 1.2048 0 8 3 79.78 2.75 1.2021 7 10 2 79.89 1.36 1.2007 1 8 3 80.14 1.87 1.1976 4 16 1 80.20 1.55 1.1969 3 7 3 80.36 1.09 1.1949 5 4 3 80.86 1.28 1.1888 2 8 3 81.73 2.09 1.1782 8 9 2 82.08 2.28 1.1741 6 2 3 82.37 2.10 1.1708 9 7 2 82.64 1.50 1.1676 11 7 1 82.88 2.27 1.1648 3 17 1 83.23 1.96 1.1608 12 2 1 83.42 1.52 1.1586 2 9 3 83.67 1.28 1.1558 4 14 2 84.84 1.37 1.1429 10 5 2 85.02 2.01 1.1409 3 9 3 85.03 3.78 1.1407 12 4 1 85.33 2.47 1.1375 5 7 3 86.24 2.75 1.1278 7 2 3 86.54 3.70 1.1247 5 14 2 87.17 2.40 1.1182 9 9 2 87.56 1.06 1.1143 0 16 2 87.86 1.61 1.1112 9 13 1 87.94 3.13 1.1104 11 1 2 88.04 2.46 1.1094 7 4 3 88.13 2.08 1.1085 3 18 1 89.41 1.42 1.0959 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.