Wakabayashilite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R150064 Bonazzi P, Lampronti G I, Bindi L, Zandari S American Mineralogist 90 (2005) 1108-1114 Wakabayashilite, [(As,Sb)6S9][As4S5]: crystal structure, psuedosymmetry, twinning, and revised chemical formula Sample: White Caps Mine, Nevada _database_code_amcsd 0003797 CELL PARAMETERS: 25.4360 14.6520 6.5210 90.000 90.000 90.000 SPACE GROUP: Pna2_1 ATOM X Y Z OCCUPANCY ISO(B) As 0.46940 0.27980 0.25100 0.790 3.237 Sb 0.46940 0.27980 0.25100 0.210 3.237 As 0.43980 0.22070 0.74450 1.000 3.285 As 0.37520 0.43550 0.74950 0.810 3.079 Sb 0.37520 0.43550 0.74950 0.190 3.079 As 0.33090 0.45030 0.24270 0.980 3.000 Sb 0.33090 0.45030 0.24270 0.020 3.000 As 0.09480 0.15600 0.75080 0.810 3.158 Sb 0.09480 0.15600 0.75080 0.190 3.158 As 0.10980 0.22950 0.24380 0.910 3.316 Sb 0.10980 0.22950 0.24380 0.090 3.316 As 0.32890 0.01670 0.75800 1.000 5.606 As 0.29640 0.11140 0.43200 1.000 6.238 As 0.21290 0.36140 0.83390 1.000 3.056 As 0.07700 0.49730 0.84300 1.000 5.053 S 0.49460 0.17380 0.99700 1.000 3.632 S 0.00110 0.32180 0.49400 1.000 3.237 S 0.45890 0.37460 0.74500 1.000 3.711 S 0.33930 0.33710 0.99500 1.000 3.079 S 0.33440 0.34510 0.49700 1.000 3.632 S 0.41690 0.49700 0.24700 1.000 3.711 S 0.16230 0.16010 0.99800 1.000 2.921 S 0.16070 0.16830 0.50000 1.000 3.711 S 0.04310 0.12250 0.24300 1.000 3.474 S 0.25280 0.00200 0.26000 1.000 4.579 S 0.20770 0.38020 0.17900 1.000 3.948 S 0.12670 0.37790 0.72300 1.000 3.632 S 0.08760 0.49870 0.18900 1.000 4.579 S 0.37260 0.12090 0.25600 1.000 3.948 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 23 +/- 13 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 9.146119090 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 6.95 11.99 12.7180 2 0 0 6.96 5.79 12.6962 1 1 0 9.21 1.14 9.6045 2 1 0 12.57 7.13 7.0398 1 2 0 13.93 54.43 6.3590 4 0 0 13.95 100.00 6.3481 2 2 0 15.19 5.76 5.8333 4 1 0 15.27 21.30 5.8027 2 0 1 15.27 47.77 5.8006 1 1 1 15.99 16.41 5.5433 3 2 0 18.46 22.20 4.8058 5 1 0 18.48 18.83 4.8022 4 2 0 18.50 26.34 4.7964 1 3 0 19.47 23.60 4.5594 2 3 0 19.50 5.87 4.5527 4 0 1 19.52 11.28 4.5487 2 2 1 20.43 4.49 4.3476 4 1 1 20.95 1.23 4.2393 6 0 0 20.99 3.70 4.2321 3 3 0 21.03 2.81 4.2235 3 2 1 21.26 2.13 4.1786 5 2 0 21.82 25.83 4.0723 6 1 0 22.75 11.06 3.9091 0 3 1 22.96 26.73 3.8734 4 3 0 22.99 17.67 3.8687 5 1 1 23.00 16.59 3.8668 4 2 1 23.02 16.39 3.8638 1 3 1 23.81 8.20 3.7366 2 3 1 24.26 1.62 3.6693 6 2 0 24.55 9.90 3.6256 1 4 0 25.05 13.98 3.5543 6 0 1 25.08 21.74 3.5500 3 3 1 25.25 25.84 3.5269 7 1 0 25.28 18.53 3.5232 5 3 0 25.30 20.99 3.5199 2 4 0 25.31 22.80 3.5182 5 2 1 25.79 18.50 3.4541 6 1 1 26.51 22.16 3.3626 3 4 0 26.77 8.69 3.3302 4 3 1 27.35 91.04 3.2605 0 0 2 27.40 2.12 3.2553 7 2 0 27.87 26.47 3.2015 6 3 0 28.06 2.21 3.1795 8 0 0 28.11 1.44 3.1741 4 4 0 28.16 7.92 3.1688 1 4 1 28.26 10.98 3.1584 2 0 2 28.26 11.09 3.1580 1 1 2 28.73 33.24 3.1072 8 1 0 28.78 23.28 3.1022 7 1 1 28.80 26.21 3.0997 5 3 1 28.82 24.67 3.0975 2 4 1 28.92 1.23 3.0874 2 1 2 29.90 4.90 2.9887 3 4 1 29.99 8.09 2.9796 3 1 2 30.00 7.31 2.9788 0 2 2 30.06 4.22 2.9726 5 4 0 30.21 7.97 2.9586 1 2 2 30.65 2.64 2.9167 8 2 0 30.71 1.15 2.9111 1 5 0 30.82 17.91 2.9013 4 0 2 30.83 22.76 2.9003 2 2 2 31.30 9.80 2.8579 8 0 1 31.32 20.38 2.8556 2 5 0 31.34 25.04 2.8539 4 4 1 31.43 4.50 2.8461 4 1 2 31.84 9.10 2.8104 3 2 2 31.90 3.69 2.8050 8 1 1 32.26 4.74 2.7751 9 1 0 32.30 8.07 2.7717 6 4 0 32.32 7.22 2.7696 3 5 0 33.12 1.72 2.7048 5 4 1 33.20 2.12 2.6981 5 1 2 33.21 4.52 2.6975 4 2 2 33.23 6.71 2.6965 1 3 2 33.53 6.19 2.6729 0 5 1 33.66 8.33 2.6625 8 2 1 33.68 9.28 2.6615 7 3 1 33.72 10.34 2.6583 1 5 1 33.80 4.38 2.6521 2 3 2 34.00 3.72 2.6368 9 2 0 34.71 20.46 2.5845 6 0 2 34.73 29.04 2.5829 3 3 2 34.78 4.86 2.5797 7 4 0 34.90 1.34 2.5705 5 2 2 35.14 19.43 2.5535 9 1 1 35.18 17.68 2.5508 6 4 1 35.20 16.74 2.5492 3 5 1 35.26 6.25 2.5452 6 1 2 35.35 1.23 2.5392 5 5 0 36.01 4.80 2.4944 4 3 2 36.42 22.32 2.4666 8 3 1 36.74 13.26 2.4462 9 3 0 36.77 7.23 2.4445 9 2 1 36.81 5.77 2.4420 0 6 0 36.88 14.91 2.4373 6 2 2 36.91 14.37 2.4354 0 4 2 37.08 10.68 2.4244 1 4 2 37.30 1.47 2.4106 6 5 0 37.57 4.11 2.3942 7 1 2 37.59 3.01 2.3930 5 3 2 37.60 3.18 2.3920 2 4 2 38.46 8.81 2.3408 3 4 2 39.10 4.22 2.3037 7 2 2 39.45 28.59 2.2844 6 3 2 39.57 15.41 2.2777 1 6 1 39.59 1.01 2.2763 8 0 2 39.99 9.37 2.2547 10 2 1 40.01 11.18 2.2532 8 4 1 40.06 10.13 2.2508 2 6 1 40.09 24.54 2.2494 8 1 2 41.09 2.60 2.1967 5 4 2 41.55 1.30 2.1733 7 3 2 41.91 7.22 2.1557 11 1 1 41.96 8.72 2.1531 7 5 1 41.98 9.39 2.1520 4 6 1 42.06 16.75 2.1482 2 5 2 42.18 2.58 2.1426 2 0 3 42.18 4.87 2.1425 1 1 3 42.40 2.83 2.1320 10 3 1 42.65 1.76 2.1201 2 1 3 42.72 4.07 2.1165 9 4 1 42.79 2.81 2.1133 9 1 2 42.82 1.83 2.1118 6 4 2 42.84 3.51 2.1109 3 5 2 43.29 2.55 2.0900 11 3 0 43.31 1.35 2.0893 10 4 0 43.38 2.00 2.0861 1 7 0 44.17 1.35 2.0503 9 2 2 44.50 3.70 2.0362 12 2 0 44.54 3.41 2.0343 9 5 0 44.59 2.35 2.0321 3 7 0 44.80 3.88 2.0231 7 4 2 45.04 2.11 2.0127 6 6 1 45.26 1.19 2.0034 5 5 2 45.51 1.98 1.9930 0 7 1 45.58 1.25 1.9902 11 3 1 45.63 1.16 1.9882 4 7 0 45.69 3.08 1.9859 0 3 3 45.82 1.39 1.9805 5 1 3 45.82 1.84 1.9803 4 2 3 46.41 6.23 1.9567 9 3 2 46.46 1.92 1.9546 0 6 2 46.72 1.07 1.9444 12 3 0 46.74 2.62 1.9436 12 2 1 46.83 1.21 1.9401 3 7 1 46.87 1.73 1.9383 6 5 2 46.98 1.16 1.9342 6 0 3 46.99 3.78 1.9335 3 3 3 47.00 2.16 1.9334 8 4 2 47.04 1.04 1.9319 2 6 2 47.13 8.34 1.9284 5 2 3 47.41 1.88 1.9176 6 1 3 47.99 1.17 1.8956 4 3 3 48.61 8.17 1.8730 11 4 1 48.72 1.56 1.8691 7 5 2 48.85 1.13 1.8643 1 4 3 48.88 3.96 1.8634 12 3 1 49.00 14.16 1.8589 13 1 1 49.07 10.17 1.8565 8 6 1 49.09 10.51 1.8557 5 7 1 49.24 4.40 1.8505 7 1 3 49.26 3.07 1.8499 5 3 3 49.27 3.12 1.8494 2 4 3 49.40 1.15 1.8449 9 4 2 49.47 2.81 1.8426 10 5 1 49.69 5.22 1.8346 12 4 0 49.79 2.29 1.8315 0 8 0 49.93 2.00 1.8266 11 2 2 49.96 1.66 1.8255 3 4 3 50.49 2.07 1.8077 7 2 3 50.89 1.57 1.7944 8 0 3 50.92 2.80 1.7934 4 4 3 51.29 1.42 1.7811 8 1 3 51.40 3.41 1.7778 9 6 1 51.42 2.25 1.7771 12 0 2 51.48 8.52 1.7750 6 6 2 51.82 2.26 1.7642 12 1 2 51.97 3.12 1.7595 11 3 2 51.98 1.15 1.7591 10 4 2 51.99 4.40 1.7591 1 8 1 52.04 2.56 1.7572 1 7 2 52.13 1.03 1.7546 5 4 3 52.27 4.48 1.7502 14 0 1 52.28 1.04 1.7497 13 3 1 52.31 2.13 1.7488 11 5 1 52.36 9.36 1.7474 7 7 1 52.39 1.34 1.7466 2 8 1 52.41 1.18 1.7458 0 5 3 52.44 2.11 1.7448 2 7 2 52.50 1.35 1.7429 8 2 3 52.51 1.48 1.7426 7 3 3 52.67 3.77 1.7378 14 1 1 53.02 10.36 1.7270 12 2 2 53.05 3.86 1.7263 3 8 1 53.06 7.34 1.7259 9 5 2 53.10 8.03 1.7246 3 7 2 53.55 8.72 1.7112 9 1 3 53.58 7.01 1.7104 6 4 3 53.60 7.75 1.7099 3 5 3 54.02 3.92 1.6975 4 7 2 54.47 3.27 1.6845 15 1 0 54.48 3.73 1.6843 8 3 3 54.56 2.66 1.6821 9 7 0 54.58 3.09 1.6813 6 8 0 54.73 2.33 1.6772 9 2 3 55.04 2.57 1.6684 13 4 1 55.10 1.65 1.6668 13 1 2 55.13 4.29 1.6660 5 8 1 55.16 1.80 1.6651 8 6 2 55.80 1.72 1.6476 14 3 1 56.25 1.26 1.6354 13 2 2 56.42 1.18 1.6310 15 1 1 56.44 11.72 1.6302 0 0 4 56.50 1.59 1.6287 9 7 1 56.53 1.61 1.6281 6 8 1 56.54 1.05 1.6276 14 4 0 56.56 1.21 1.6272 13 5 0 56.60 1.04 1.6260 11 6 1 56.65 1.08 1.6247 1 9 0 56.82 3.32 1.6203 1 6 3 56.95 1.06 1.6170 2 0 4 56.95 3.07 1.6170 1 1 4 57.14 1.55 1.6120 10 2 3 57.16 1.26 1.6114 8 4 3 57.20 2.28 1.6106 2 6 3 57.31 1.79 1.6076 9 6 2 57.53 7.33 1.6019 15 3 0 57.58 8.42 1.6007 12 6 0 57.65 5.73 1.5989 12 4 2 57.66 7.41 1.5988 3 9 0 57.73 2.55 1.5968 0 8 2 57.95 1.11 1.5915 3 1 4 58.12 3.24 1.5871 14 0 2 58.21 4.66 1.5850 7 7 2 58.44 2.05 1.5792 4 0 4 58.45 4.65 1.5790 2 2 4 58.63 1.21 1.5746 11 1 3 58.67 1.39 1.5736 7 5 3 58.69 1.19 1.5732 4 6 3 58.87 1.16 1.5688 10 7 1 59.01 1.81 1.5653 10 3 3 59.89 1.82 1.5445 16 0 1 59.99 1.99 1.5420 8 8 1 60.29 1.35 1.5351 2 3 4 60.90 1.31 1.5213 3 3 4 61.24 3.29 1.5135 6 1 4 61.56 1.30 1.5065 11 3 3 61.57 1.33 1.5063 10 4 3 61.62 1.15 1.5051 1 7 3 61.74 1.43 1.5026 14 5 1 61.74 2.00 1.5026 4 3 4 61.96 1.74 1.4977 15 4 1 62.46 1.72 1.4869 1 4 4 63.41 1.11 1.4669 3 4 4 64.05 2.26 1.4537 11 4 3 64.10 2.39 1.4527 6 3 4 64.18 1.56 1.4512 17 1 1 64.28 2.13 1.4492 12 3 3 64.28 1.27 1.4491 10 8 1 64.28 1.02 1.4491 8 9 0 64.31 1.01 1.4486 7 9 1 64.38 2.12 1.4471 13 1 3 64.44 2.54 1.4460 8 6 3 64.46 2.07 1.4456 5 7 3 64.55 2.01 1.4436 8 1 4 64.77 1.08 1.4394 10 5 3 65.38 3.98 1.4273 1 10 1 65.98 1.77 1.4158 2 5 4 66.40 1.10 1.4078 9 6 3 66.91 1.99 1.3985 1 8 3 67.03 1.06 1.3962 13 7 1 67.15 2.09 1.3940 14 0 3 67.23 3.37 1.3926 7 7 3 67.49 1.28 1.3878 14 1 3 67.77 1.34 1.3828 13 6 2 68.40 1.12 1.3715 16 3 2 68.70 3.38 1.3663 16 5 1 68.94 1.37 1.3621 15 6 1 70.76 1.39 1.3315 15 1 3 70.83 1.55 1.3303 9 7 3 70.86 1.52 1.3299 6 8 3 78.88 1.60 1.2136 1 10 3 78.96 1.67 1.2125 7 7 4 81.52 1.19 1.1807 16 8 1 81.97 1.11 1.1754 16 5 3 84.63 1.04 1.1452 18 6 2 84.86 2.10 1.1426 15 3 4 84.90 1.87 1.1422 12 6 4 84.97 1.98 1.1415 3 9 4 88.39 1.03 1.1059 21 3 2 88.58 1.13 1.1040 6 12 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.