Cosalite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060625 Srikrishnan T, Nowacki W Zeitschrift fur Kristallographie 140 (1974) 114-136 A redetermination of the crystal structure of cosalite, Pb2Bi2S5 Locality: Cariboo gold mines, Wells, British Columbia, Canada CELL PARAMETERS: 19.0700 23.8300 4.0440 90.000 90.000 90.000 SPACE GROUP: Pbnm ATOM X Y Z OCCUPANCY ISO(B) Bi 0.98212 0.15503 0.25000 1.000 1.607 Bi 0.09276 0.30330 0.25000 1.000 1.779 Bi 0.08994 0.01082 0.75000 1.000 1.859 Bi 0.18547 0.17157 0.75000 1.000 1.856 Pb 0.27415 0.04064 0.25000 1.000 1.974 Pb 0.03437 0.43512 0.75000 1.000 3.039 Pb 0.38270 0.20591 0.25000 1.000 2.429 Pb 0.29262 0.37318 0.25000 1.000 2.419 S 0.47660 0.13840 0.75000 1.000 1.399 S 0.02920 0.22860 0.75000 1.000 1.786 S 0.41410 0.99870 0.25000 1.000 2.128 S 0.15180 0.36230 0.75000 1.000 1.963 S 0.28230 0.46460 0.75000 1.000 2.040 S 0.22790 0.23760 0.25000 1.000 1.693 S 0.12780 0.08840 0.25000 1.000 1.922 S 0.30660 0.12440 0.75000 1.000 1.353 S 0.36220 0.29590 0.75000 1.000 1.811 S 0.43460 0.41520 0.25000 1.000 1.488 Cu 0.38600 0.05700 0.75000 0.120 4.719 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 17 +/- 21 +/- 3 MAX. ABS. INTENSITY / VOLUME**2: 98.72851172 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 5.94 3.70 14.8893 1 1 0 9.28 1.60 9.5350 2 0 0 14.42 6.36 6.1419 3 1 0 15.80 10.01 5.6084 3 2 0 20.06 12.01 4.4263 4 2 0 21.74 11.40 4.0878 4 3 0 22.38 15.81 3.9717 0 6 0 22.47 6.61 3.9560 1 0 1 22.87 22.45 3.8882 1 6 0 23.33 4.50 3.8132 3 5 0 23.91 12.81 3.7223 4 4 0 24.20 13.95 3.6784 2 1 1 24.51 11.32 3.6324 5 2 0 25.06 28.84 3.5536 2 2 1 25.15 6.36 3.5412 1 3 1 25.91 88.77 3.4382 5 3 0 26.12 4.96 3.4120 3 0 1 26.39 27.47 3.3776 3 1 1 26.44 4.35 3.3711 2 3 1 26.44 14.10 3.3706 4 5 0 26.46 7.49 3.3683 3 6 0 26.60 36.14 3.3513 1 7 0 26.64 11.93 3.3459 0 4 1 27.19 55.15 3.2802 3 2 1 27.77 1.27 3.2121 5 4 0 27.83 4.49 3.2061 2 7 0 28.07 1.27 3.1783 6 0 0 28.27 6.96 3.1572 2 4 1 29.08 5.25 3.0710 6 2 0 29.27 1.33 3.0515 4 6 0 29.34 24.02 3.0440 1 5 1 29.93 3.45 2.9856 4 2 1 30.00 1.73 2.9787 0 8 0 30.01 5.91 2.9779 5 5 0 30.29 8.92 2.9509 6 3 0 30.37 2.63 2.9431 1 8 0 30.47 100.00 2.9339 2 5 1 31.11 2.96 2.8749 4 3 1 31.46 1.39 2.8432 2 8 0 31.57 8.64 2.8336 0 6 1 31.91 18.54 2.8042 6 4 0 31.93 6.83 2.8028 1 6 1 32.27 32.49 2.7744 3 5 1 32.49 4.14 2.7560 5 1 1 32.70 6.23 2.7388 4 4 1 32.98 19.04 2.7162 2 6 1 33.75 1.87 2.6558 7 2 0 33.90 3.27 2.6443 6 5 0 34.23 2.69 2.6194 5 3 1 34.64 2.20 2.5892 4 5 1 36.14 1.26 2.4853 6 1 1 36.26 6.77 2.4775 7 4 0 36.90 5.90 2.4358 4 6 1 37.31 5.24 2.4099 3 7 1 37.74 1.42 2.3837 6 3 1 39.42 7.34 2.2856 4 7 1 39.47 5.53 2.2832 8 3 0 39.90 20.64 2.2594 7 0 1 40.09 1.25 2.2493 7 1 1 40.19 10.42 2.2439 3 8 1 40.42 5.07 2.2314 3 10 0 40.64 8.11 2.2199 7 2 1 41.55 9.17 2.1732 7 3 1 42.18 11.99 2.1425 4 8 1 42.40 2.78 2.1320 8 5 0 42.41 18.19 2.1316 4 10 0 43.25 4.56 2.0918 3 9 1 44.27 9.35 2.0460 8 1 1 44.54 7.02 2.0343 6 9 0 44.78 13.25 2.0237 8 2 1 44.82 33.19 2.0220 0 0 2 44.85 2.99 2.0210 5 10 0 45.00 3.16 2.0144 6 7 1 45.13 16.62 2.0089 4 9 1 45.18 4.73 2.0071 2 10 1 45.63 8.70 1.9882 8 3 1 46.02 4.09 1.9723 4 11 0 46.48 9.54 1.9537 3 10 1 46.72 2.95 1.9441 2 12 0 46.79 4.77 1.9414 8 4 1 46.93 2.62 1.9362 9 5 0 47.46 1.40 1.9155 5 9 1 47.69 3.55 1.9070 10 0 0 47.70 4.46 1.9066 6 10 0 47.82 1.02 1.9022 3 2 2 47.85 4.66 1.9009 10 1 0 47.91 1.99 1.8987 7 9 0 48.26 6.71 1.8859 8 5 1 48.26 1.13 1.8856 4 10 1 48.50 1.11 1.8769 9 0 1 48.63 3.83 1.8724 2 11 1 49.56 1.80 1.8392 4 2 2 49.98 2.77 1.8247 1 13 0 50.20 6.26 1.8173 6 9 1 50.35 1.89 1.8124 4 3 2 50.66 3.24 1.8019 0 6 2 50.71 11.16 1.8002 7 8 1 50.71 2.49 1.8001 2 13 0 50.75 2.53 1.7989 9 7 0 50.90 4.33 1.7939 1 6 2 51.02 3.14 1.7901 9 4 1 51.25 4.24 1.7825 0 12 1 51.43 2.78 1.7768 4 4 2 51.49 10.97 1.7748 1 12 1 51.62 1.17 1.7705 10 5 0 51.74 2.39 1.7667 5 2 2 52.01 3.28 1.7584 8 7 1 52.21 2.83 1.7522 2 12 1 52.39 1.16 1.7463 9 5 1 52.50 21.79 1.7429 5 3 2 52.80 3.40 1.7339 4 5 2 52.81 1.86 1.7336 3 6 2 52.88 9.37 1.7313 1 7 2 52.96 2.34 1.7291 11 1 0 53.04 2.53 1.7266 9 8 0 53.29 3.26 1.7191 10 6 0 53.30 4.43 1.7187 7 9 1 53.56 1.56 1.7110 4 13 0 53.58 1.29 1.7103 2 7 2 53.69 3.45 1.7070 10 2 1 54.09 1.23 1.6954 1 14 0 54.32 1.47 1.6888 6 2 2 54.78 3.89 1.6757 2 14 0 54.88 1.63 1.6728 5 5 2 55.06 2.53 1.6680 6 3 2 55.21 3.69 1.6637 10 7 0 56.07 6.03 1.6401 6 4 2 57.37 1.03 1.6062 6 5 2 58.27 1.04 1.5835 9 10 0 58.28 2.44 1.5832 1 15 0 58.96 2.57 1.5665 7 4 2 61.23 2.30 1.5137 8 3 2 61.51 1.03 1.5076 12 5 0 61.93 2.26 1.4983 3 10 2 63.00 1.12 1.4754 12 6 0 63.40 1.32 1.4671 8 5 2 63.41 8.82 1.4670 4 10 2 64.04 4.31 1.4541 12 3 1 64.08 1.06 1.4531 8 13 0 64.19 2.07 1.4509 5 14 1 64.74 1.11 1.4400 12 7 0 65.04 3.52 1.4341 6 9 2 65.28 1.52 1.4294 5 10 2 65.84 2.66 1.4185 9 11 1 66.15 2.04 1.4126 12 5 1 66.17 2.45 1.4123 4 15 1 66.19 2.33 1.4119 4 11 2 66.75 1.60 1.4014 2 12 2 66.91 1.41 1.3984 9 5 2 67.52 2.07 1.3873 10 0 2 67.52 2.58 1.3872 6 10 2 67.59 5.11 1.3861 12 6 1 67.65 2.72 1.3850 10 1 2 67.69 1.16 1.3841 7 9 2 67.98 1.85 1.3790 13 0 1 68.00 4.33 1.3787 5 15 1 68.11 1.68 1.3767 13 1 1 68.55 1.33 1.3689 3 17 0 69.37 1.78 1.3546 1 13 2 69.68 1.52 1.3494 10 11 1 69.97 1.52 1.3445 2 13 2 70.00 1.56 1.3440 9 7 2 70.20 6.70 1.3407 6 15 1 71.03 1.18 1.3270 9 14 0 71.07 1.01 1.3264 2 2 3 71.18 1.45 1.3246 11 10 1 71.68 1.18 1.3167 3 1 3 71.84 1.50 1.3141 11 1 2 71.91 1.70 1.3130 9 8 2 72.06 2.41 1.3107 3 2 3 72.12 2.13 1.3097 10 6 2 73.13 1.12 1.2941 1 5 3 73.38 2.59 1.2902 2 14 2 73.46 2.07 1.2890 14 1 1 73.71 4.96 1.2853 2 5 3 73.75 2.57 1.2847 10 7 2 74.11 2.48 1.2794 6 16 1 74.69 1.77 1.2709 3 5 3 75.08 1.20 1.2652 2 6 3 75.15 1.08 1.2642 15 2 0 75.57 2.53 1.2582 0 18 1 75.69 1.01 1.2565 8 15 1 76.41 1.73 1.2465 1 15 2 76.64 1.57 1.2433 15 4 0 76.68 1.71 1.2428 11 12 1 78.15 1.01 1.2231 13 9 1 78.26 1.11 1.2215 12 11 1 79.30 1.75 1.2082 7 0 3 79.74 2.06 1.2026 11 13 1 80.30 1.74 1.1956 1 19 1 80.82 1.18 1.1893 4 8 3 81.98 1.03 1.1754 15 5 1 82.63 1.48 1.1677 8 2 3 82.88 1.76 1.1649 4 9 3 83.85 1.08 1.1538 3 10 3 83.91 1.06 1.1531 14 11 0 85.58 1.10 1.1348 2 20 1 85.70 1.17 1.1335 3 17 2 87.03 1.50 1.1196 7 8 3 87.64 1.58 1.1134 1 12 3 88.04 1.14 1.1094 9 14 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.