Cosalite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060988 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 _database_code_amcsd 0010765 CELL PARAMETERS: 19.1270 23.8800 4.0607 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 1.616 Bi 0.09276 0.30330 0.25000 1.000 1.790 Bi 0.08994 0.01082 0.75000 1.000 1.870 Bi 0.18547 0.17157 0.75000 1.000 1.867 Pb 0.27415 0.04064 0.25000 1.000 1.986 Pb 0.03437 0.43512 0.75000 1.000 3.058 Pb 0.38270 0.20591 0.25000 1.000 2.444 Pb 0.29262 0.37318 0.25000 1.000 2.433 S 0.47660 0.13840 0.75000 1.000 1.407 S 0.02920 0.22860 0.75000 1.000 1.795 S 0.41410 0.99870 0.25000 1.000 2.141 S 0.15180 0.36230 0.75000 1.000 1.976 S 0.28230 0.46460 0.75000 1.000 2.051 S 0.22790 0.23760 0.25000 1.000 1.703 S 0.12780 0.08840 0.25000 1.000 1.935 S 0.30660 0.12440 0.75000 1.000 1.359 S 0.36220 0.29590 0.75000 1.000 1.820 S 0.43460 0.41520 0.25000 1.000 1.496 Cu 0.38600 0.05700 0.75000 0.120 4.749 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: 97.77942793 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 5.92 3.69 14.9287 1 1 0 9.25 1.59 9.5635 2 0 0 14.38 6.34 6.1599 3 1 0 15.76 9.99 5.6241 3 2 0 20.00 11.98 4.4390 4 2 0 21.68 11.37 4.0990 4 3 0 22.34 15.75 3.9800 0 6 0 22.38 6.62 3.9722 1 0 1 22.82 22.36 3.8965 1 6 0 23.27 4.49 3.8225 3 5 0 23.84 12.78 3.7322 4 4 0 24.10 13.96 3.6928 2 1 1 24.43 11.30 3.6430 5 2 0 24.96 28.85 3.5670 2 2 1 25.05 6.36 3.5542 1 3 1 25.84 88.60 3.4479 5 3 0 26.02 4.96 3.4250 3 0 1 26.29 27.49 3.3903 3 1 1 26.34 4.35 3.3833 2 3 1 26.37 14.06 3.3792 4 5 0 26.40 7.46 3.3762 3 6 0 26.54 36.00 3.3584 1 7 0 26.55 11.93 3.3576 0 4 1 27.08 55.16 3.2922 3 2 1 27.70 1.27 3.2209 5 4 0 27.76 4.48 3.2131 2 7 0 27.99 1.27 3.1878 6 0 0 28.17 6.96 3.1680 2 4 1 28.99 5.25 3.0799 6 2 0 29.19 1.33 3.0590 4 6 0 29.24 24.02 3.0540 1 5 1 29.82 3.45 2.9962 4 2 1 29.93 5.90 2.9857 5 5 0 29.93 1.72 2.9850 0 8 0 30.20 8.92 2.9593 6 3 0 30.31 2.62 2.9493 1 8 0 30.37 100.00 2.9435 2 5 1 31.00 2.96 2.8848 4 3 1 31.39 1.39 2.8494 2 8 0 31.47 8.63 2.8424 0 6 1 31.82 18.52 2.8120 6 4 0 31.83 6.83 2.8115 1 6 1 32.16 32.49 2.7833 3 5 1 32.37 4.14 2.7657 5 1 1 32.59 6.23 2.7479 4 4 1 32.87 19.03 2.7246 2 6 1 33.65 1.87 2.6636 7 2 0 33.81 3.27 2.6515 6 5 0 34.11 2.69 2.6283 5 3 1 34.53 2.20 2.5974 4 5 1 36.01 1.26 2.4938 6 1 1 36.15 6.76 2.4846 7 4 0 36.78 5.90 2.4433 4 6 1 37.20 5.24 2.4170 3 7 1 37.61 1.42 2.3916 6 3 1 39.30 7.34 2.2923 4 7 1 39.35 5.53 2.2898 8 3 0 39.76 20.67 2.2670 7 0 1 39.95 1.25 2.2568 7 1 1 40.07 10.42 2.2503 3 8 1 40.33 5.05 2.2363 3 10 0 40.50 8.12 2.2272 7 2 1 41.41 9.17 2.1803 7 3 1 42.05 11.98 2.1486 4 8 1 42.27 2.78 2.1379 8 5 0 42.30 18.15 2.1364 4 10 0 43.13 4.55 2.0975 3 9 1 44.12 9.37 2.0527 8 1 1 44.42 7.01 2.0394 6 9 0 44.63 33.34 2.0303 0 0 2 44.63 13.27 2.0303 8 2 1 44.74 2.99 2.0257 5 10 0 44.86 3.16 2.0204 6 7 1 45.00 16.62 2.0145 4 9 1 45.05 4.73 2.0124 2 10 1 45.48 8.71 1.9946 8 3 1 45.91 4.08 1.9767 4 11 0 46.35 9.53 1.9589 3 10 1 46.62 2.95 1.9483 2 12 0 46.64 4.78 1.9476 8 4 1 46.79 2.62 1.9417 9 5 0 47.32 1.40 1.9209 5 9 1 47.54 3.56 1.9127 10 0 0 47.58 4.45 1.9112 6 10 0 47.62 1.02 1.9097 3 2 2 47.70 4.66 1.9066 10 1 0 47.78 1.99 1.9035 7 9 0 48.10 6.71 1.8918 8 5 1 48.13 1.13 1.8907 4 10 1 48.34 1.11 1.8829 9 0 1 48.49 3.83 1.8772 2 11 1 49.36 1.81 1.8464 4 2 2 49.87 2.76 1.8285 1 13 0 50.05 6.26 1.8224 6 9 1 50.14 1.90 1.8194 4 3 2 50.46 3.25 1.8086 0 6 2 50.56 11.16 1.8054 7 8 1 50.60 2.48 1.8039 2 13 0 50.60 2.53 1.8038 9 7 0 50.70 4.35 1.8006 1 6 2 50.85 3.14 1.7957 9 4 1 51.11 4.23 1.7870 0 12 1 51.22 2.79 1.7835 4 4 2 51.35 10.96 1.7792 1 12 1 51.47 1.17 1.7756 10 5 0 51.53 2.40 1.7735 5 2 2 51.84 3.28 1.7636 8 7 1 52.07 2.82 1.7566 2 12 1 52.22 1.17 1.7517 9 5 1 52.29 21.86 1.7495 5 3 2 52.59 3.41 1.7404 4 5 2 52.60 1.86 1.7400 3 6 2 52.68 9.39 1.7375 1 7 2 52.79 2.34 1.7342 11 1 0 52.88 2.53 1.7313 9 8 0 53.13 3.26 1.7240 10 6 0 53.14 4.43 1.7236 7 9 1 53.38 1.29 1.7164 2 7 2 53.43 1.56 1.7147 4 13 0 53.51 3.46 1.7125 10 2 1 53.97 1.22 1.6990 1 14 0 54.10 1.48 1.6952 6 2 2 54.66 3.88 1.6792 2 14 0 54.67 1.64 1.6789 5 5 2 54.83 2.54 1.6742 6 3 2 55.04 3.69 1.6684 10 7 0 55.85 6.05 1.6461 6 4 2 57.14 1.03 1.6120 6 5 2 58.10 1.04 1.5876 9 10 0 58.15 2.44 1.5865 1 15 0 58.73 2.58 1.5722 7 4 2 60.99 2.31 1.5192 8 3 2 61.31 1.03 1.5119 12 5 0 61.71 2.27 1.5032 3 10 2 62.80 1.13 1.4797 12 6 0 63.15 1.33 1.4722 8 5 2 63.18 8.84 1.4717 4 10 2 63.81 4.32 1.4586 12 3 1 63.91 1.05 1.4566 8 13 0 64.01 2.06 1.4545 5 14 1 64.53 1.11 1.4441 12 7 0 64.79 3.53 1.4388 6 9 2 65.04 1.53 1.4340 5 10 2 65.64 2.66 1.4224 9 11 1 65.92 2.04 1.4169 12 5 1 65.95 2.34 1.4163 4 11 2 65.99 2.45 1.4157 4 15 1 66.51 1.60 1.4058 2 12 2 66.65 1.41 1.4033 9 5 2 67.25 2.08 1.3922 10 0 2 67.28 2.59 1.3916 6 10 2 67.36 5.11 1.3902 12 6 1 67.38 2.73 1.3899 10 1 2 67.44 1.16 1.3887 7 9 2 67.74 1.85 1.3833 13 0 1 67.81 4.32 1.3821 5 15 1 67.87 1.68 1.3810 13 1 1 68.38 1.33 1.3718 3 17 0 69.14 1.78 1.3587 1 13 2 69.46 1.52 1.3531 10 11 1 69.73 1.52 1.3486 2 13 2 69.74 1.56 1.3485 9 7 2 70.00 6.70 1.3440 6 15 1 70.74 1.01 1.3318 2 2 3 70.84 1.18 1.3302 9 14 0 70.95 1.45 1.3283 11 10 1 71.34 1.19 1.3220 3 1 3 71.55 1.51 1.3187 11 1 2 71.63 1.70 1.3174 9 8 2 71.72 2.42 1.3160 3 2 3 71.84 2.14 1.3141 10 6 2 72.79 1.13 1.2993 1 5 3 73.13 2.59 1.2940 2 14 2 73.20 2.07 1.2930 14 1 1 73.37 4.99 1.2904 2 5 3 73.46 2.58 1.2890 10 7 2 73.90 2.48 1.2825 6 16 1 74.34 1.77 1.2759 3 5 3 74.74 1.20 1.2701 2 6 3 74.89 1.08 1.2679 15 2 0 75.37 2.53 1.2611 0 18 1 75.46 1.01 1.2597 8 15 1 76.15 1.73 1.2501 1 15 2 76.37 1.57 1.2470 15 4 0 76.43 1.71 1.2462 11 12 1 77.88 1.01 1.2266 13 9 1 78.00 1.11 1.2249 12 11 1 78.93 1.76 1.2129 7 0 3 79.48 2.06 1.2058 11 13 1 80.08 1.73 1.1983 1 19 1 80.45 1.18 1.1937 4 8 3 81.68 1.03 1.1789 15 5 1 82.24 1.48 1.1722 8 2 3 82.51 1.76 1.1691 4 9 3 83.48 1.08 1.1580 3 10 3 83.63 1.06 1.1563 14 11 0 85.34 1.09 1.1374 2 20 1 85.41 1.17 1.1367 3 17 2 86.64 1.50 1.1237 7 8 3 87.26 1.58 1.1173 1 12 3 87.71 1.14 1.1127 9 14 2 89.96 1.48 1.0906 10 17 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.