Samsonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060998 Bindi L, Evain M American Mineralogist 92 (2007) 886-891 Gram-Charlier development of the atomic displacement factors into mineral structures: The case of samsonite, Ag4MnSb2S6 Locality: St. Andreasberg, Hartz Mountains, Germany Sample: T = 100 K CELL PARAMETERS: 10.3580 8.0950 6.6490 90.000 92.689 90.000 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) Ag 0.31040 0.23340 0.57288 1.000 1.197 Ag 0.49642 0.96855 0.76015 1.000 1.982 Mn 0.00000 0.00000 0.50000 1.000 0.532 Sb 0.18530 0.16043 0.03909 1.000 0.540 S 0.09442 0.26837 0.34485 1.000 0.616 S 0.51780 0.67229 0.66814 1.000 0.616 S 0.26500 0.41764 -0.11521 1.000 0.632 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 7 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 31.83523301 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.89 24.43 6.3756 1 1 0 15.51 2.30 5.7124 -1 0 1 16.19 24.54 5.4737 1 0 1 17.27 2.50 5.1346 0 1 1 20.37 2.62 4.3592 2 1 0 21.96 10.72 4.0475 0 2 0 23.60 27.44 3.7693 1 2 0 24.87 6.25 3.5800 2 1 1 25.78 6.93 3.4563 0 2 1 26.85 6.67 3.3208 0 0 2 27.00 20.10 3.3025 -1 2 1 27.41 21.08 3.2544 1 2 1 27.99 98.28 3.1878 2 2 0 28.12 37.00 3.1729 3 1 0 28.60 26.23 3.1213 -3 0 1 29.06 9.77 3.0724 0 1 2 29.74 80.37 3.0037 3 0 1 29.98 100.00 2.9808 -1 1 2 30.70 17.80 2.9123 -3 1 1 30.71 12.33 2.9110 1 1 2 30.76 24.43 2.9069 -2 2 1 31.32 65.07 2.8562 -2 0 2 31.48 12.66 2.8420 2 2 1 31.78 40.98 2.8161 3 1 1 32.72 31.01 2.7369 2 0 2 33.26 24.79 2.6934 -2 1 2 34.16 2.29 2.6251 3 2 0 34.35 20.85 2.6110 1 3 0 34.60 15.33 2.5927 2 1 2 34.68 20.87 2.5866 4 0 0 34.95 35.00 2.5673 0 2 2 35.73 17.00 2.5131 -1 2 2 35.92 22.48 2.4999 0 3 1 36.35 3.07 2.4717 -3 2 1 36.36 10.30 2.4709 1 2 2 36.84 60.98 2.4398 -1 3 1 37.15 2.15 2.4202 1 3 1 37.28 21.07 2.4121 3 2 1 37.60 2.97 2.3924 2 3 0 38.38 1.74 2.3452 -3 1 2 38.39 1.79 2.3445 -4 1 1 38.58 8.52 2.3337 -2 2 2 39.58 1.46 2.2771 4 1 1 39.76 1.99 2.2672 2 2 2 40.15 10.95 2.2462 3 1 2 40.35 1.82 2.2355 2 3 1 41.43 17.35 2.1796 4 2 0 42.14 2.30 2.1444 1 0 3 43.17 22.96 2.0956 -4 2 1 43.20 3.53 2.0942 0 3 2 43.32 1.84 2.0887 -4 0 2 43.67 17.69 2.0729 1 1 3 44.25 6.77 2.0471 4 2 1 44.39 21.41 2.0408 1 3 2 44.77 4.17 2.0245 3 2 2 44.78 5.16 2.0238 0 4 0 45.17 2.91 2.0073 3 3 1 45.20 4.14 2.0062 -2 1 3 45.28 9.85 2.0025 -5 0 1 45.45 2.48 1.9958 4 0 2 45.68 13.40 1.9861 1 4 0 46.29 1.32 1.9614 -2 3 2 46.58 10.92 1.9498 5 0 1 46.75 11.34 1.9431 2 1 3 46.93 8.90 1.9359 0 4 1 47.31 15.14 1.9215 2 3 2 47.67 3.90 1.9076 -1 4 1 47.77 2.71 1.9041 -3 0 3 48.01 4.16 1.8949 1 2 3 48.29 4.72 1.8847 2 4 0 48.77 7.21 1.8673 4 3 0 49.08 6.46 1.8561 -4 2 2 49.15 15.25 1.8535 -3 1 3 49.44 11.54 1.8435 -2 2 3 49.47 4.85 1.8425 5 2 0 49.99 10.10 1.8246 3 0 3 50.08 14.94 1.8213 -2 4 1 50.30 22.34 1.8140 -3 3 2 50.87 25.48 1.7949 -5 2 1 51.27 2.14 1.7819 4 3 1 51.33 5.75 1.7799 3 1 3 51.74 16.43 1.7670 3 3 2 52.06 10.07 1.7566 5 2 1 52.21 12.74 1.7519 -5 1 2 52.42 3.68 1.7454 3 4 0 52.99 1.27 1.7281 0 4 2 53.11 12.93 1.7244 6 0 0 53.54 2.75 1.7115 0 3 3 53.55 4.17 1.7113 -1 4 2 54.01 4.49 1.6978 1 4 2 54.47 3.63 1.6846 -4 1 3 54.53 7.89 1.6828 5 1 2 54.69 1.98 1.6784 3 4 1 55.22 2.35 1.6634 3 2 3 55.33 1.57 1.6604 0 0 4 55.60 1.55 1.6529 -6 1 1 55.66 6.60 1.6513 -2 4 2 56.00 9.22 1.6420 5 3 0 56.56 1.76 1.6272 2 4 2 56.58 15.86 1.6266 0 1 4 57.31 5.20 1.6076 2 3 3 57.43 3.85 1.6046 4 3 2 57.49 2.13 1.6030 -2 0 4 57.78 4.29 1.5956 1 1 4 57.85 1.07 1.5939 4 4 0 58.39 1.31 1.5804 5 3 1 58.71 6.12 1.5725 -2 1 4 59.30 1.03 1.5583 -6 2 1 59.33 5.03 1.5576 -1 5 1 59.41 6.00 1.5558 -3 3 3 59.55 11.87 1.5525 1 5 1 59.86 3.58 1.5451 2 5 0 60.09 13.09 1.5398 4 4 1 60.24 3.96 1.5362 0 2 4 60.41 2.18 1.5324 -6 1 2 60.51 1.39 1.5301 3 4 2 60.59 3.02 1.5282 6 2 1 60.80 2.20 1.5234 4 2 3 60.91 9.12 1.5209 -5 1 3 61.33 2.51 1.5115 3 3 3 61.40 4.47 1.5100 1 2 4 61.95 4.19 1.4980 -3 1 4 62.30 6.11 1.4904 -2 2 4 62.55 2.94 1.4850 -1 4 3 62.94 4.02 1.4767 6 1 2 63.17 3.15 1.4718 1 4 3 63.93 2.31 1.4561 -6 2 2 63.97 3.23 1.4555 2 2 4 64.04 1.43 1.4540 7 1 0 64.06 5.37 1.4536 5 1 3 64.07 1.16 1.4534 -4 4 2 64.09 1.63 1.4531 6 3 0 64.15 1.79 1.4518 -4 3 3 64.48 2.68 1.4452 -1 5 2 64.88 3.14 1.4372 -3 5 1 65.03 1.77 1.4343 -7 1 1 65.18 3.86 1.4313 -6 3 1 65.60 3.09 1.4231 2 4 3 65.71 2.54 1.4210 4 4 2 66.07 2.99 1.4141 0 3 4 66.36 6.28 1.4087 -1 3 4 66.37 4.20 1.4085 -2 5 2 66.39 5.45 1.4080 6 2 2 66.48 1.73 1.4064 -4 1 4 66.60 2.80 1.4041 4 3 3 67.18 1.94 1.3934 2 5 2 67.46 2.90 1.3884 7 2 0 67.55 1.28 1.3868 -3 4 3 68.35 10.20 1.3723 4 5 0 69.35 2.04 1.3551 -7 1 2 69.60 1.11 1.3508 -3 5 2 69.69 1.54 1.3493 4 1 4 71.02 1.65 1.3272 -3 3 4 71.91 1.17 1.3130 -1 6 1 72.00 2.03 1.3116 -4 4 3 72.39 1.09 1.3055 2 6 0 72.64 2.53 1.3015 -7 2 2 72.68 4.11 1.3010 -1 5 3 72.97 1.82 1.2965 -6 4 1 72.98 3.02 1.2963 4 2 4 73.20 2.03 1.2930 1 1 5 74.09 1.33 1.2796 -4 5 2 74.19 1.86 1.2781 2 6 1 75.30 2.36 1.2621 0 2 5 75.35 1.37 1.2613 7 2 2 75.45 1.06 1.2599 -5 2 4 75.52 2.79 1.2590 -5 5 1 75.53 1.52 1.2588 2 5 3 75.63 3.72 1.2573 4 5 2 75.67 1.03 1.2569 2 1 5 76.55 1.42 1.2446 -3 1 5 76.63 1.89 1.2435 8 1 1 76.74 1.62 1.2419 -7 1 3 77.00 1.79 1.2384 -3 6 1 77.07 3.62 1.2374 -6 3 3 77.19 1.55 1.2358 -6 4 2 77.22 4.82 1.2354 2 4 4 77.48 7.40 1.2320 8 2 0 77.99 1.23 1.2251 -6 0 4 78.02 2.01 1.2247 -8 0 2 79.08 1.71 1.2110 3 5 3 79.08 3.82 1.2110 -8 1 2 79.15 2.66 1.2101 2 6 2 79.40 3.50 1.2069 3 1 5 79.92 1.27 1.2003 -7 2 3 80.46 1.16 1.1936 7 4 0 80.48 2.01 1.1933 5 4 3 80.67 4.95 1.1911 7 3 2 81.05 3.89 1.1865 8 0 2 81.37 2.09 1.1826 -7 4 1 81.44 1.04 1.1818 -4 6 1 81.56 1.80 1.1803 6 5 0 81.61 2.11 1.1796 -4 5 3 81.73 1.51 1.1783 1 3 5 82.10 1.25 1.1739 8 1 2 82.21 2.28 1.1726 -6 2 4 82.52 2.08 1.1690 6 0 4 82.56 1.24 1.1685 3 2 5 82.71 7.78 1.1668 -4 4 4 83.57 4.06 1.1570 6 1 4 84.00 2.20 1.1521 0 6 3 84.12 1.34 1.1508 2 3 5 84.36 1.47 1.1481 -1 6 3 84.52 2.37 1.1464 5 3 4 84.92 3.95 1.1420 1 6 3 85.17 1.52 1.1393 0 7 1 85.23 1.30 1.1386 8 2 2 85.37 1.44 1.1371 -7 4 2 85.71 5.80 1.1334 -1 7 1 85.73 1.21 1.1333 -4 6 2 85.92 5.20 1.1313 -5 1 5 86.65 2.79 1.1236 -6 5 2 87.53 1.34 1.1145 -2 7 1 87.80 2.92 1.1118 6 4 3 87.90 2.23 1.1108 2 7 1 88.10 4.61 1.1088 -1 4 5 88.39 1.97 1.1059 9 2 0 88.90 3.05 1.1008 -3 6 3 88.97 1.36 1.1001 -4 3 5 89.08 1.44 1.0991 7 3 3 89.24 1.02 1.0976 -8 2 3 89.32 2.34 1.0967 0 1 6 89.35 1.13 1.0964 3 7 0 89.40 1.86 1.0960 -1 1 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.