Hammarite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110028 Horiuchi H, Wuensch B J The Canadian Mineralogist 14 (1976) 536-539 The ordering scheme for metal atoms in the crystal structure of hammarite, Cu2Pb2Bi4S9 _database_code_amcsd 0005129 CELL PARAMETERS: 33.7190 11.5829 4.0214 90.000 90.000 90.000 SPACE GROUP: Pbnm ATOM X Y Z OCCUPANCY ISO(B) Bi 0.06330 0.01940 0.25000 1.000 2.100 Bi 0.39350 0.02340 0.25000 1.000 1.500 Bi 0.72410 0.01820 0.25000 1.000 1.800 Bi 0.32020 0.34650 0.25000 1.000 2.100 Pb 0.66620 0.32260 0.25000 1.000 1.700 Pb 0.99700 0.33070 0.25000 1.000 2.600 Cu 0.56620 0.23900 0.25000 1.000 0.900 Cu 0.90270 0.23500 0.25000 1.000 0.500 S 0.21300 0.04700 0.25000 1.000 1.300 S 0.54600 0.04400 0.25000 1.000 1.300 S 0.87600 0.05000 0.25000 1.000 1.300 S 0.18900 0.36800 0.25000 1.000 1.300 S 0.51900 0.37200 0.25000 1.000 1.300 S 0.84600 0.36600 0.25000 1.000 1.300 S 0.10000 0.22800 0.25000 1.000 1.300 S 0.44000 0.22500 0.25000 1.000 1.300 S 0.76400 0.22000 0.25000 1.000 1.300 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 30 +/- 10 +/- 3 MAX. ABS. INTENSITY / VOLUME**2: 74.26575903 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 5.24 3.71 16.8595 2 0 0 10.97 3.25 8.0663 3 1 0 15.30 4.68 5.7915 0 2 0 16.18 2.94 5.4773 2 2 0 17.22 17.23 5.1482 3 2 0 17.54 1.03 5.0561 6 1 0 21.08 4.26 4.2149 8 0 0 22.04 58.94 4.0331 6 2 0 22.45 2.43 3.9608 8 1 0 23.50 23.85 3.7863 3 0 1 23.64 1.18 3.7635 2 3 0 24.38 99.68 3.6515 3 3 0 24.74 52.21 3.5989 3 1 1 24.98 88.00 3.5647 9 1 0 26.43 3.99 3.3719 10 0 0 26.94 2.17 3.3099 5 1 1 26.99 18.01 3.3032 0 2 1 27.12 3.87 3.2874 1 2 1 28.04 8.30 3.1823 6 3 0 28.16 75.56 3.1692 3 2 1 28.36 85.02 3.1473 6 1 1 28.37 3.70 3.1457 9 2 0 29.03 1.55 3.0755 4 2 1 29.65 1.11 3.0127 7 3 0 29.96 3.13 2.9829 7 1 1 30.88 7.92 2.8957 0 4 0 31.34 1.04 2.8539 2 4 0 31.41 100.00 2.8477 6 2 1 31.85 7.55 2.8099 12 0 0 31.91 1.76 2.8042 3 4 0 32.67 16.38 2.7412 9 0 1 32.80 4.70 2.7307 12 1 0 33.60 52.78 2.6675 9 1 1 34.50 1.30 2.5999 8 2 1 34.85 53.72 2.5741 6 4 0 35.34 1.09 2.5397 10 3 0 35.51 17.96 2.5281 12 2 0 35.99 24.32 2.4955 6 3 1 36.19 1.18 2.4818 7 4 0 36.26 3.58 2.4777 9 2 1 38.14 1.49 2.3596 10 2 1 38.30 34.97 2.3499 0 4 1 38.40 2.73 2.3442 1 4 1 39.16 22.62 2.3002 3 4 1 39.32 3.51 2.2911 9 4 0 39.67 1.50 2.2719 12 3 0 39.73 1.48 2.2689 3 5 0 39.91 28.86 2.2591 12 1 1 40.13 3.04 2.2469 11 2 1 40.35 13.27 2.2352 9 3 1 40.89 3.43 2.2068 15 1 0 41.66 11.86 2.1680 6 4 1 41.96 2.58 2.1530 13 3 0 42.19 1.34 2.1421 13 1 1 42.19 8.82 2.1418 6 5 0 42.22 20.31 2.1403 12 2 1 43.17 2.81 2.0956 15 2 0 43.92 1.17 2.0613 11 3 1 44.41 1.91 2.0400 13 2 1 44.95 2.78 2.0166 12 4 0 45.09 43.58 2.0107 0 0 2 45.88 31.72 1.9781 12 3 1 45.92 8.76 1.9761 3 5 1 46.07 13.47 1.9703 9 5 0 46.27 11.49 1.9622 15 0 1 46.76 29.56 1.9427 15 3 0 46.97 3.67 1.9346 15 1 1 47.07 9.44 1.9305 0 6 0 47.14 1.13 1.9279 10 4 1 47.81 1.98 1.9026 3 6 0 48.14 9.68 1.8904 6 5 1 48.60 11.91 1.8733 18 0 0 48.61 1.92 1.8729 3 2 2 49.95 3.93 1.8258 6 6 0 50.07 1.20 1.8218 14 3 1 50.64 3.39 1.8026 12 4 1 50.73 10.84 1.7995 6 2 2 51.10 1.99 1.7874 12 5 0 51.26 1.19 1.7824 18 2 0 51.36 1.58 1.7789 17 0 1 51.43 1.63 1.7766 16 2 1 51.46 1.54 1.7757 15 4 0 51.66 10.77 1.7694 9 5 1 51.91 21.73 1.7613 3 3 2 52.01 1.33 1.7582 17 1 1 52.14 1.79 1.7542 19 1 0 52.23 20.54 1.7513 9 1 2 52.30 6.48 1.7492 15 3 1 52.59 10.78 1.7403 0 6 1 53.26 6.60 1.7198 3 6 1 53.39 1.57 1.7161 9 6 0 53.94 1.95 1.6998 6 3 2 54.63 3.35 1.6801 18 1 1 54.65 1.10 1.6793 11 5 1 55.04 1.24 1.6684 20 1 0 55.26 3.92 1.6624 6 6 1 55.65 2.59 1.6516 0 4 2 56.26 2.44 1.6352 12 0 2 56.33 4.24 1.6334 12 5 1 56.87 1.76 1.6191 12 1 2 57.30 1.21 1.6079 19 1 1 57.96 1.75 1.5912 12 6 0 57.99 1.35 1.5905 21 1 0 58.11 1.29 1.5873 6 7 0 58.22 19.71 1.5846 6 4 2 58.47 2.89 1.5784 9 6 1 58.67 6.74 1.5737 12 2 2 58.70 2.20 1.5729 18 4 0 59.77 2.86 1.5473 21 2 0 61.12 11.08 1.5162 3 7 1 61.24 5.53 1.5136 9 7 0 61.34 1.53 1.5113 9 4 2 62.49 1.68 1.4863 15 1 2 62.83 5.07 1.4790 21 1 1 62.95 1.82 1.4765 6 7 1 63.28 1.17 1.4695 13 3 2 63.46 4.33 1.4659 6 5 2 63.51 7.40 1.4648 18 4 1 63.52 1.10 1.4645 15 6 0 63.91 1.28 1.4566 18 5 0 64.06 1.44 1.4535 16 5 1 64.19 1.33 1.4509 15 2 2 64.53 9.53 1.4441 21 2 1 64.62 1.15 1.4423 20 3 1 64.94 2.20 1.4360 3 8 0 65.46 2.90 1.4258 12 7 0 65.56 1.43 1.4238 12 4 2 66.43 7.38 1.4073 9 5 2 66.71 2.12 1.4021 6 8 0 66.98 16.35 1.3971 15 3 2 67.23 5.23 1.3926 0 6 2 67.31 1.25 1.3910 21 3 1 67.81 1.16 1.3820 3 6 2 68.14 3.55 1.3761 15 6 1 68.45 6.95 1.3706 18 0 2 68.51 1.71 1.3695 18 5 1 68.75 1.67 1.3654 24 2 0 69.55 2.29 1.3517 6 6 2 69.98 3.20 1.3444 18 6 0 70.01 1.07 1.3439 12 7 1 70.08 1.00 1.3428 22 3 1 70.49 1.30 1.3359 12 5 2 70.88 1.51 1.3296 19 5 1 71.11 7.09 1.3257 21 4 1 71.23 5.29 1.3239 6 8 1 71.32 1.83 1.3223 3 1 3 71.35 1.14 1.3219 19 1 2 71.61 1.61 1.3177 24 1 1 72.22 1.05 1.3082 17 6 1 72.40 1.04 1.3053 9 6 2 72.92 3.73 1.2972 3 2 3 73.02 3.92 1.2957 6 1 3 74.16 2.17 1.2786 3 9 0 74.41 1.00 1.2750 18 6 1 74.61 5.31 1.2720 6 2 3 75.10 9.91 1.2650 15 7 1 75.16 1.83 1.2640 24 4 0 75.82 3.20 1.2547 9 1 3 75.83 1.36 1.2545 6 9 0 76.32 1.21 1.2477 12 6 2 76.76 1.60 1.2417 27 1 0 76.97 1.69 1.2389 18 4 2 77.23 1.82 1.2353 6 3 3 77.91 2.15 1.2262 21 2 2 77.94 2.87 1.2258 12 8 1 78.65 2.81 1.2165 0 4 3 79.20 1.96 1.2094 3 4 3 79.21 4.32 1.2093 9 7 2 79.68 2.69 1.2033 12 1 3 79.98 1.26 1.1996 9 3 3 80.54 2.10 1.1927 27 0 1 80.85 1.07 1.1889 6 4 3 81.23 1.93 1.1843 12 2 3 81.62 1.01 1.1796 18 5 2 82.42 1.70 1.1701 12 9 0 82.56 1.85 1.1686 3 8 2 82.59 1.27 1.1682 27 2 1 82.87 1.87 1.1650 9 9 1 83.03 2.49 1.1631 12 7 2 83.79 3.72 1.1545 12 3 3 84.07 1.37 1.1513 15 0 3 84.18 1.84 1.1501 6 8 2 85.45 1.29 1.1363 6 5 3 86.08 1.49 1.1296 24 2 2 86.66 1.18 1.1235 12 9 1 87.23 2.95 1.1176 18 6 2 87.68 4.04 1.1130 0 10 1 88.15 1.50 1.1083 9 5 3 88.65 1.06 1.1033 15 3 3 88.88 1.76 1.1011 0 6 3 89.42 1.10 1.0958 3 6 3 89.69 2.22 1.0932 24 6 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.