Izoklakeite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R110044 Armbruster T, Hummel W American Mineralogist 72 (1987) 821-831 (Sb,Bi,Pb) ordering in sulfosalts: Crystal-structure refinement of a Bi-rich izoklakeite _database_code_amcsd 0001112 CELL PARAMETERS: 34.0590 38.1110 4.0744 90.000 90.000 90.000 SPACE GROUP: Pnnm ATOM X Y Z OCCUPANCY ISO(B) Bi 0.04827 0.03469 0.50000 0.600 1.430 Pb 0.04827 0.03469 0.50000 0.400 1.430 Sb 0.04388 0.13345 0.00000 0.100 1.230 Bi 0.04388 0.13345 0.00000 0.540 1.230 Pb 0.04388 0.13345 0.00000 0.360 1.230 Pb 0.04165 0.23059 0.50000 1.000 1.770 Sb 0.04744 0.35911 0.00000 0.450 2.020 Bi 0.04744 0.35911 0.00000 0.330 2.020 Pb 0.04744 0.35911 0.00000 0.220 2.020 Sb 0.04168 0.46960 0.00000 0.370 4.000 Bi 0.04168 0.46960 0.00000 0.378 4.000 Pb 0.04168 0.46960 0.00000 0.252 4.000 Pb 0.15005 0.09886 0.50000 1.000 1.450 Sb 0.14483 0.19814 0.00000 0.220 1.370 Bi 0.14483 0.19814 0.00000 0.470 1.370 Pb 0.14483 0.19814 0.00000 0.310 1.370 Pb 0.13525 0.30089 0.50000 1.000 2.200 Pb 0.13874 0.41790 0.50000 1.000 2.070 Pb 0.25127 0.06784 0.00000 1.000 1.540 Sb 0.25315 0.16123 0.50000 0.050 1.500 Bi 0.25315 0.16123 0.50000 0.570 1.500 Pb 0.25315 0.16123 0.50000 0.380 1.500 Sb 0.24304 0.25901 0.00000 0.270 1.320 Bi 0.24304 0.25901 0.00000 0.440 1.320 Pb 0.24304 0.25901 0.00000 0.290 1.320 Pb 0.24578 0.36087 0.50000 1.000 2.430 Sb 0.24619 0.46486 0.00000 0.230 1.370 Bi 0.24619 0.46486 0.00000 0.460 1.370 Pb 0.24619 0.46486 0.00000 0.310 1.370 Bi 0.37498 0.02710 0.00000 0.600 2.050 Pb 0.37498 0.02710 0.00000 0.400 2.050 Pb 0.36226 0.13691 0.00000 1.000 1.800 Pb 0.36614 0.24655 0.00000 1.000 2.290 Sb 0.35015 0.40773 0.00000 0.090 1.620 Bi 0.35015 0.40773 0.00000 0.550 1.620 Pb 0.35015 0.40773 0.00000 0.360 1.620 Pb 0.35019 0.50372 0.50000 1.000 1.420 Sb 0.45829 0.08472 0.50000 1.000 2.000 Sb 0.45635 0.19443 0.50000 0.380 2.180 Bi 0.45635 0.19443 0.50000 0.370 2.180 Pb 0.45635 0.19443 0.50000 0.250 2.180 Pb 0.43874 0.33025 0.00000 1.000 2.330 Sb 0.44998 0.43673 0.50000 0.230 1.510 Bi 0.44998 0.43673 0.50000 0.460 1.510 Pb 0.44998 0.43673 0.50000 0.310 1.510 Cu 0.33360 0.32350 0.50000 0.650 1.800 Fe 0.33360 0.32350 0.50000 0.350 1.800 S 0.00000 0.00000 0.00000 1.000 3.800 S -0.00330 0.10120 0.50000 1.000 2.000 S 0.49890 0.31070 0.50000 1.000 1.000 S 0.04840 0.31350 0.50000 1.000 2.100 S 0.05140 0.41840 0.50000 1.000 2.400 S 0.09760 0.06410 0.00000 1.000 1.700 S 0.09030 0.16560 0.50000 1.000 1.900 S 0.10060 0.25340 0.00000 1.000 1.300 S 0.12030 0.36170 0.00000 1.000 1.700 S 0.11780 0.47380 0.00000 1.000 1.600 S 0.19640 0.03650 0.50000 1.000 1.900 S 0.19970 0.12710 0.00000 1.000 1.400 S 0.18810 0.22530 0.50000 1.000 2.200 S 0.20400 0.31640 0.00000 1.000 1.400 S 0.20770 0.40780 0.00000 1.000 1.300 S 0.20570 0.49500 0.50000 1.000 2.300 S 0.29510 0.10480 0.50000 1.000 1.600 S 0.29390 0.18880 0.00000 1.000 1.200 S 0.28940 0.27540 0.50000 1.000 2.300 S 0.31350 0.34840 0.00000 1.000 1.600 S 0.30230 0.43520 0.50000 1.000 1.800 S 0.38610 0.08110 0.50000 1.000 1.300 S 0.38210 0.18900 0.50000 1.000 1.700 S 0.39100 0.29270 0.50000 1.000 1.200 S 0.40080 0.38270 0.50000 1.000 2.300 S 0.40520 0.47380 0.00000 1.000 2.100 S 0.45420 0.02810 0.00000 1.000 2.100 S 0.45200 0.13350 0.00000 1.000 2.700 S 0.45190 0.24020 0.00000 1.000 1.600 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 31 +/- 34 +/- 3 MAX. ABS. INTENSITY / VOLUME**2: 53.45255804 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 5.68 1.01 15.5479 2 1 0 10.39 1.06 8.5147 4 0 0 10.45 1.30 8.4652 3 3 0 13.20 2.79 6.7055 5 1 0 13.95 1.20 6.3489 4 4 0 14.89 1.47 5.9513 2 6 0 15.61 3.40 5.6765 6 0 0 15.78 1.02 5.6146 6 1 0 17.42 1.10 5.0913 4 6 0 19.35 1.17 4.5869 4 7 0 19.50 1.87 4.5527 6 5 0 20.50 2.21 4.3332 7 4 0 20.87 11.96 4.2574 8 0 0 20.99 1.56 4.2326 6 6 0 21.00 1.42 4.2311 8 1 0 21.63 2.69 4.1094 2 9 0 21.97 1.48 4.0456 1 0 1 22.10 1.17 4.0230 1 1 1 22.41 2.89 3.9676 3 9 0 22.47 2.44 3.9574 1 2 1 22.56 6.67 3.9413 2 1 1 22.63 2.32 3.9293 6 7 0 22.78 17.51 3.9039 5 8 0 22.88 1.07 3.8870 8 4 0 23.19 18.02 3.8349 3 0 1 23.34 1.17 3.8111 0 10 0 23.46 29.11 3.7916 4 9 0 23.63 15.26 3.7658 9 1 0 23.67 2.12 3.7595 3 2 1 23.90 2.99 3.7238 1 4 1 23.97 2.78 3.7118 9 2 0 24.33 8.42 3.6587 2 4 1 24.33 14.20 3.6583 4 1 1 24.64 35.79 3.6130 3 10 0 24.92 16.77 3.5734 1 5 1 25.03 18.81 3.5576 3 4 1 25.18 1.76 3.5365 8 6 0 25.32 2.47 3.5171 9 4 0 25.33 4.74 3.5158 2 5 1 25.47 6.12 3.4966 5 0 1 25.58 2.44 3.4820 5 1 1 25.61 30.03 3.4786 4 10 0 25.98 9.79 3.4290 4 4 1 26.01 63.32 3.4258 3 5 1 26.11 6.14 3.4122 1 6 1 26.16 100.00 3.4059 10 0 0 26.18 4.69 3.4040 7 8 0 26.25 6.11 3.3951 2 11 0 26.26 77.88 3.3942 6 9 0 26.27 1.04 3.3924 10 1 0 26.44 2.75 3.3713 5 3 1 26.80 9.83 3.3259 5 10 0 26.91 10.70 3.3138 3 11 0 26.93 50.09 3.3105 4 5 1 27.04 1.23 3.2976 6 1 1 27.16 10.28 3.2830 3 6 1 27.93 6.86 3.1942 7 9 0 28.05 3.76 3.1812 4 6 1 28.11 1.48 3.1744 8 8 0 28.20 33.17 3.1641 6 10 0 28.55 5.08 3.1267 6 4 1 28.58 12.04 3.1238 7 0 1 28.59 3.38 3.1221 2 12 0 28.91 1.48 3.0881 5 11 0 28.93 3.54 3.0861 11 1 0 28.96 1.35 3.0837 1 8 1 29.32 16.04 3.0464 2 8 1 29.42 42.97 3.0361 6 5 1 29.70 2.59 3.0082 11 3 0 29.78 22.21 3.0003 7 10 0 30.11 11.50 2.9683 7 4 1 30.45 31.68 2.9354 6 6 1 30.46 10.99 2.9349 8 1 1 30.56 17.52 2.9252 1 9 1 30.94 84.73 2.8905 7 5 1 30.95 1.56 2.8891 2 13 0 31.19 2.35 2.8676 8 3 1 31.47 38.93 2.8425 3 9 1 31.52 9.36 2.8382 12 0 0 31.63 4.27 2.8283 6 7 1 31.70 11.48 2.8222 7 11 0 31.82 2.81 2.8124 8 4 1 31.93 33.54 2.8031 7 6 1 32.60 26.25 2.7468 2 10 1 32.61 5.61 2.7459 8 5 1 32.63 2.35 2.7439 9 2 1 32.93 1.21 2.7201 12 4 0 32.95 3.01 2.7183 6 8 1 33.34 5.51 2.6872 8 11 0 33.88 8.05 2.6455 4 10 1 34.31 3.78 2.6138 13 1 0 34.33 1.11 2.6123 7 8 1 34.42 8.98 2.6057 9 5 1 35.32 3.53 2.5412 9 6 1 35.34 1.63 2.5396 10 10 0 35.43 1.37 2.5337 1 15 0 35.86 7.37 2.5041 8 8 1 35.95 2.92 2.4981 1 12 1 36.25 3.61 2.4782 2 12 1 36.45 1.49 2.4652 11 0 1 37.42 1.35 2.4030 4 12 1 38.17 1.01 2.3577 12 9 0 38.38 5.55 2.3456 11 5 1 38.65 5.39 2.3296 8 10 1 38.82 17.37 2.3197 9 9 1 39.20 4.67 2.2982 11 6 1 39.24 1.17 2.2957 13 8 0 39.33 4.80 2.2911 10 8 1 39.85 4.01 2.2623 12 4 1 39.92 9.24 2.2585 1 14 1 40.19 1.02 2.2438 2 14 1 40.32 6.12 2.2370 1 17 0 40.95 1.17 2.2037 13 0 1 41.03 2.00 2.2000 13 1 1 41.11 3.51 2.1956 12 11 0 41.29 1.27 2.1866 12 6 1 41.84 15.02 2.1590 13 10 0 41.84 2.83 2.1589 8 12 1 41.90 43.61 2.1559 0 15 1 41.92 5.82 2.1552 10 10 1 41.99 1.10 2.1516 1 15 1 42.09 22.86 2.1470 13 4 1 42.25 2.18 2.1388 2 15 1 42.28 1.75 2.1377 7 13 1 42.43 1.92 2.1305 11 9 1 42.47 1.73 2.1287 16 0 0 42.69 1.60 2.1181 3 15 1 42.71 8.10 2.1173 0 18 0 42.71 24.48 2.1170 13 5 1 42.73 2.85 2.1163 12 12 0 42.87 1.28 2.1094 9 15 0 43.29 1.82 2.0900 4 15 1 43.30 10.75 2.0897 13 11 0 43.32 1.34 2.0887 9 12 1 43.39 2.05 2.0856 14 1 1 43.47 2.60 2.0819 13 6 1 44.07 1.23 2.0547 4 18 0 44.12 8.93 2.0526 1 16 1 44.17 10.27 2.0506 14 10 0 44.37 4.60 2.0415 2 16 1 44.40 3.57 2.0403 14 4 1 44.47 58.58 2.0372 0 0 2 44.98 1.06 2.0154 6 15 1 45.00 15.40 2.0145 14 5 1 45.29 2.70 2.0024 1 19 0 45.65 2.86 1.9872 12 10 1 45.73 1.07 1.9842 14 6 1 45.75 7.32 1.9834 15 0 1 45.77 1.07 1.9825 16 7 0 45.95 2.33 1.9752 3 19 0 46.05 1.89 1.9711 7 15 1 46.22 1.04 1.9641 0 17 1 46.30 4.30 1.9609 1 17 1 46.45 7.55 1.9548 13 9 1 46.76 4.28 1.9425 9 14 1 47.05 1.18 1.9313 14 12 0 47.26 2.23 1.9234 8 15 1 47.51 1.12 1.9139 4 17 1 47.53 3.01 1.9130 14 8 1 47.81 1.43 1.9026 1 20 0 47.83 14.25 1.9019 16 9 0 47.99 2.88 1.8958 8 18 0 48.09 2.10 1.8922 18 0 0 48.28 1.84 1.8852 10 14 1 48.44 7.35 1.8793 3 20 0 48.47 1.76 1.8781 12 12 1 48.98 1.43 1.8596 4 20 0 49.02 5.15 1.8584 16 10 0 49.13 1.80 1.8544 7 19 0 49.15 9.93 1.8535 3 18 1 49.21 3.05 1.8516 8 16 1 49.23 1.21 1.8508 16 4 1 49.61 2.29 1.8376 8 0 2 49.78 3.99 1.8317 14 10 1 49.79 3.17 1.8314 16 5 1 49.91 2.21 1.8273 11 14 1 50.07 27.78 1.8216 10 15 1 50.24 2.37 1.8158 11 17 0 50.39 1.29 1.8110 17 9 0 50.46 6.25 1.8086 16 6 1 50.51 3.37 1.8068 9 16 1 50.52 1.63 1.8065 6 20 0 50.54 3.23 1.8061 5 8 2 50.77 4.32 1.7982 10 18 0 50.83 3.18 1.7961 15 9 1 50.88 6.25 1.7946 4 9 2 50.97 3.68 1.7918 9 1 2 51.00 3.53 1.7906 19 1 0 51.03 1.00 1.7896 2 19 1 51.18 1.04 1.7847 19 2 0 51.22 2.37 1.7835 8 17 1 51.25 2.52 1.7827 16 7 1 51.49 1.55 1.7749 4 21 0 51.50 8.83 1.7745 3 10 2 51.51 5.30 1.7743 7 20 0 51.90 1.52 1.7617 19 4 0 51.94 1.12 1.7604 10 16 1 52.02 7.78 1.7579 4 10 2 52.19 5.56 1.7526 7 18 1 52.28 7.79 1.7499 17 5 1 52.33 26.12 1.7483 10 0 2 52.34 1.05 1.7481 7 8 2 52.38 1.60 1.7469 2 11 2 52.38 19.73 1.7467 6 9 2 52.49 1.97 1.7433 9 17 1 52.62 1.06 1.7393 8 20 0 52.69 2.49 1.7372 5 10 2 52.75 3.34 1.7355 3 11 2 52.93 3.23 1.7299 17 6 1 52.97 3.91 1.7286 6 21 0 53.01 1.97 1.7275 18 9 0 53.34 1.90 1.7176 7 9 2 53.50 9.51 1.7129 6 10 2 53.73 1.05 1.7061 2 12 2 53.83 8.78 1.7029 20 0 0 53.89 1.13 1.7013 20 1 0 53.92 2.49 1.7004 7 21 0 54.03 4.03 1.6971 12 18 0 54.44 6.76 1.6854 7 10 2 54.51 1.79 1.6835 11 19 0 54.53 1.10 1.6828 9 18 1 55.43 1.41 1.6576 8 19 1 55.46 1.20 1.6569 6 22 0 55.53 2.78 1.6550 12 0 2 55.64 3.83 1.6518 7 11 2 56.05 1.43 1.6408 19 0 1 56.70 1.92 1.6234 8 11 2 56.72 2.03 1.6228 11 20 0 57.34 1.25 1.6068 13 1 2 60.03 3.21 1.5410 13 20 0 60.65 1.21 1.5268 13 18 1 61.57 2.65 1.5062 1 17 2 61.85 1.50 1.5001 14 20 0 62.16 1.72 1.4934 12 11 2 62.70 7.54 1.4817 13 10 2 63.36 3.99 1.4680 0 18 2 63.37 1.48 1.4677 12 12 2 63.38 1.10 1.4676 17 15 1 63.81 5.73 1.4587 13 11 2 64.11 1.03 1.4526 20 10 1 64.36 2.16 1.4475 15 18 1 64.47 5.61 1.4452 14 10 2 65.16 1.02 1.4317 6 24 1 65.35 1.34 1.4280 1 19 2 65.65 3.00 1.4221 18 15 1 65.78 2.74 1.4197 21 9 1 65.86 1.45 1.4181 3 19 2 65.94 1.84 1.4166 3 25 1 66.39 5.57 1.4081 4 25 1 66.54 2.32 1.4053 19 14 1 67.24 1.13 1.3924 18 16 1 67.36 8.36 1.3902 16 9 2 67.49 1.68 1.3878 8 18 2 67.57 1.28 1.3864 18 0 2 67.66 4.01 1.3846 6 25 1 67.85 4.57 1.3813 3 20 2 67.87 1.05 1.3810 16 21 0 67.88 1.29 1.3807 17 20 0 67.91 1.16 1.3803 23 10 0 68.08 4.39 1.3771 23 4 1 68.22 3.80 1.3748 2 26 1 68.32 3.22 1.3730 16 10 2 68.41 1.13 1.3714 7 19 2 68.49 2.19 1.3700 7 25 1 68.53 1.29 1.3692 3 26 1 68.54 3.17 1.3691 23 5 1 68.97 1.42 1.3617 23 11 0 69.32 1.37 1.3555 11 17 2 69.55 1.06 1.3516 6 20 2 69.57 1.70 1.3512 19 16 1 69.76 2.59 1.3481 10 18 2 69.95 2.35 1.3449 19 1 2 70.35 1.03 1.3383 4 21 2 70.36 3.56 1.3380 7 20 2 70.46 9.93 1.3363 20 15 1 70.86 1.19 1.3299 24 10 0 70.98 2.99 1.3279 3 5 3 71.04 1.51 1.3270 7 26 1 71.18 1.18 1.3246 3 27 1 71.22 1.46 1.3240 19 17 1 71.41 2.41 1.3209 4 5 3 71.47 1.06 1.3199 24 5 1 71.59 2.68 1.3181 6 21 2 71.62 1.27 1.3176 18 9 2 71.96 2.38 1.3121 8 26 1 72.00 1.86 1.3116 20 16 1 72.32 6.08 1.3066 20 0 2 72.39 1.73 1.3054 7 21 2 72.49 2.64 1.3039 12 18 2 72.65 2.27 1.3015 6 5 3 72.89 1.16 1.2977 11 19 2 73.19 1.73 1.2932 6 6 3 73.26 1.06 1.2920 25 0 1 73.45 5.05 1.2893 7 5 3 73.58 1.26 1.2873 2 28 1 73.62 1.90 1.2867 20 17 1 73.74 1.90 1.2849 3 9 3 73.98 1.97 1.2812 7 6 3 74.36 1.49 1.2757 2 10 3 74.51 1.06 1.2734 21 16 1 74.72 1.78 1.2704 0 30 0 74.80 1.51 1.2693 11 20 2 75.59 1.53 1.2579 9 27 1 75.89 1.56 1.2537 13 25 1 76.05 1.16 1.2514 26 9 0 76.18 1.18 1.2497 22 18 0 76.84 1.23 1.2405 12 26 1 77.52 4.12 1.2314 14 25 1 77.70 2.56 1.2290 13 20 2 78.09 1.41 1.2238 9 9 3 78.10 1.90 1.2237 26 6 1 78.35 1.91 1.2205 13 26 1 78.72 1.42 1.2156 26 7 1 79.31 1.22 1.2080 14 20 2 79.38 1.48 1.2071 12 27 1 80.13 4.61 1.1978 0 15 3 80.25 2.53 1.1962 13 4 3 80.68 2.71 1.1909 13 5 3 80.73 2.13 1.1903 10 30 0 80.74 1.17 1.1902 27 5 1 81.26 1.16 1.1839 27 6 1 81.66 1.16 1.1791 1 16 3 82.28 1.88 1.1718 14 5 3 84.19 1.31 1.1500 15 27 1 84.83 1.25 1.1430 17 20 2 84.85 1.07 1.1427 23 10 2 85.34 1.29 1.1374 3 18 3 85.84 1.39 1.1321 23 11 2 86.04 4.31 1.1299 10 15 3 87.62 1.19 1.1136 24 10 2 87.76 1.37 1.1121 17 5 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.