Abhurite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060227 Schnering H G, Nesper R, Pelshenke H Zeitschrift fur Naturforschung B36 (1981) 1551-1560 Sn21Cl16(OH)14O6, das sogenannte basische zinn(II)-clorid Locality: synthetic CELL PARAMETERS: 9.9810 9.9810 43.8400 90.000 90.000 120.000 SPACE GROUP: R32 ATOM X Y Z OCCUPANCY ISO(B) Sn 0.00000 0.00000 0.30310 1.000 1.145 Sn 0.00000 0.00000 0.06860 1.000 1.192 Sn 0.00000 0.00000 0.59110 1.000 1.192 Sn 0.73340 0.00000 0.00000 1.000 2.053 Sn 0.59260 0.66880 0.90500 1.000 1.224 Sn 0.22230 0.18400 0.86960 1.000 1.753 Cl 0.00000 0.00000 0.50000 1.000 2.653 Cl 0.36800 0.00000 0.50000 1.000 1.777 Cl 0.33200 0.00400 0.95950 1.000 1.263 Cl 0.32800 0.33000 0.93400 1.000 1.587 O 0.00000 0.00000 0.15500 1.000 1.824 O 0.17000 0.02000 0.10310 1.000 1.840 O 0.83300 0.33100 0.89240 1.000 1.287 O 0.16700 0.66100 0.00050 1.000 1.698 H 0.00000 0.00000 0.19000 1.000 3.158 H 0.82000 0.45000 0.98000 1.000 3.158 H 0.84000 0.40000 0.87000 1.000 3.158 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 7 +/- 40 MAX. ABS. INTENSITY / VOLUME**2: 31.74669349 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.43 21.48 8.4805 1 0 1 12.11 26.87 7.3067 0 0 6 13.04 26.09 6.7870 1 0 4 14.39 24.89 6.1555 0 1 5 17.49 24.42 5.0716 1 0 7 17.77 2.34 4.9905 1 1 0 18.21 16.48 4.8711 0 0 9 18.79 15.72 4.7227 1 1 3 19.18 1.57 4.6283 0 1 8 20.65 5.50 4.3011 0 2 1 21.56 63.78 4.1210 1 1 6 22.11 7.36 4.0206 0 2 4 22.94 1.17 3.8765 2 0 5 24.36 3.32 3.6533 0 0 12 24.60 30.68 3.6193 0 1 11 25.03 1.55 3.5571 0 2 7 25.55 22.65 3.4858 1 1 9 26.26 47.49 3.3935 2 0 8 27.37 35.56 3.2580 2 1 1 27.60 45.00 3.2314 1 2 2 28.41 7.71 3.1417 1 0 13 28.51 33.70 3.1309 2 1 4 29.01 19.82 3.0778 0 2 10 29.17 12.21 3.0614 1 2 5 30.32 1.56 2.9479 1 1 12 30.36 2.91 2.9442 0 1 14 30.51 2.87 2.9299 2 0 11 30.59 1.68 2.9227 0 0 15 30.87 38.10 2.8966 2 1 7 31.04 81.54 2.8813 3 0 0 31.65 19.27 2.8268 0 3 3 31.65 6.26 2.8268 3 0 3 31.89 57.69 2.8062 1 2 8 33.43 14.22 2.6804 0 3 6 34.23 14.25 2.6196 2 1 10 34.33 7.43 2.6119 1 0 16 35.40 3.91 2.5358 2 0 14 35.60 100.00 2.5220 1 1 15 35.99 4.52 2.4952 2 2 0 36.22 2.06 2.4799 0 3 9 36.22 15.16 2.4799 3 0 9 36.36 12.69 2.4712 0 1 17 36.53 5.85 2.4597 2 2 3 37.57 5.82 2.3938 1 3 1 37.75 8.40 2.3831 3 1 2 38.11 4.80 2.3614 2 2 6 38.36 7.28 2.3465 2 1 13 38.44 5.60 2.3420 1 3 4 38.95 2.20 2.3125 3 1 5 39.85 4.37 2.2623 0 3 12 39.85 9.87 2.2623 3 0 12 39.88 13.66 2.2607 1 2 14 40.46 4.36 2.2293 1 0 19 40.62 14.11 2.2208 2 2 9 41.10 1.57 2.1964 3 1 8 41.25 5.67 2.1888 1 1 18 41.85 3.18 2.1583 4 0 1 42.65 4.54 2.1201 4 0 4 43.00 3.82 2.1034 1 3 10 43.09 7.72 2.0994 2 1 16 43.94 5.41 2.0605 2 2 12 44.08 9.36 2.0543 3 1 11 44.34 1.40 2.0428 4 0 7 44.77 1.87 2.0242 1 2 17 45.10 6.07 2.0103 0 4 8 45.80 4.89 1.9810 3 2 1 45.95 7.62 1.9750 2 3 2 46.45 1.36 1.9549 2 0 20 46.48 7.89 1.9539 1 3 13 46.54 5.63 1.9513 3 2 4 46.98 2.76 1.9342 2 3 5 47.19 19.60 1.9259 1 1 21 47.78 2.74 1.9036 3 1 14 47.88 5.88 1.8997 0 4 11 48.13 3.35 1.8905 3 2 7 48.25 21.32 1.8862 4 1 0 48.29 2.55 1.8847 2 1 19 48.67 2.88 1.8707 1 4 3 48.84 9.85 1.8647 2 3 8 49.93 1.15 1.8267 0 0 24 49.94 3.73 1.8264 4 1 6 49.94 2.92 1.8264 1 4 6 50.11 2.05 1.8203 1 2 20 50.14 12.31 1.8195 4 0 13 50.43 1.78 1.8096 0 2 22 50.51 15.29 1.8068 3 2 10 50.59 2.75 1.8042 1 3 16 51.47 6.70 1.7754 2 3 11 51.99 1.75 1.7590 4 1 9 51.99 1.38 1.7590 1 4 9 52.09 7.39 1.7558 3 1 17 52.50 4.68 1.7429 2 2 18 53.41 1.44 1.7154 1 1 24 53.61 1.96 1.7094 3 2 13 53.67 1.24 1.7076 0 5 4 53.89 3.91 1.7012 2 1 22 54.05 4.49 1.6968 4 0 16 54.07 1.60 1.6961 5 0 5 54.26 1.84 1.6905 0 3 21 54.77 2.02 1.6760 4 1 12 54.79 7.31 1.6753 2 3 14 55.11 1.16 1.6664 0 5 7 55.22 4.14 1.6635 3 3 0 55.48 14.52 1.6563 0 4 17 55.60 2.66 1.6528 3 3 3 55.84 12.84 1.6464 1 2 23 56.36 1.06 1.6324 2 4 1 56.49 2.22 1.6290 4 2 2 56.76 4.04 1.6220 3 3 6 56.92 1.98 1.6177 3 1 20 57.00 3.25 1.6157 2 4 4 57.38 5.03 1.6059 4 2 5 57.56 9.25 1.6011 2 2 21 58.17 3.81 1.5860 5 0 11 58.21 3.67 1.5848 4 1 15 58.21 2.21 1.5848 1 4 15 58.38 1.78 1.5806 2 4 7 58.52 2.17 1.5772 4 0 19 58.64 8.08 1.5742 3 3 9 58.73 1.94 1.5720 2 3 17 59.00 4.64 1.5655 4 2 8 59.71 11.24 1.5486 1 5 2 59.86 4.87 1.5451 2 1 25 59.91 4.33 1.5440 1 1 27 60.20 5.93 1.5371 5 1 4 60.48 3.46 1.5307 2 4 10 60.57 2.26 1.5287 1 5 5 61.22 1.51 1.5139 3 3 12 61.54 2.73 1.5069 5 1 7 61.68 3.83 1.5039 3 2 19 61.93 1.04 1.4984 1 2 26 62.14 4.42 1.4937 1 5 8 62.26 1.98 1.4913 4 1 18 62.26 3.76 1.4913 1 4 18 62.36 2.07 1.4891 0 1 29 63.07 4.14 1.4739 2 2 24 63.23 1.01 1.4706 2 3 20 63.25 1.01 1.4701 2 4 13 63.58 2.84 1.4634 5 1 10 63.64 1.21 1.4621 0 5 16 63.68 5.44 1.4613 0 0 30 64.32 1.04 1.4483 4 2 14 64.41 6.68 1.4466 1 5 11 64.45 4.41 1.4457 3 3 15 64.70 4.72 1.4406 6 0 0 64.94 1.01 1.4360 5 0 17 66.05 1.03 1.4146 3 0 27 66.33 2.10 1.4092 4 3 4 66.68 1.70 1.4027 3 4 5 66.85 1.32 1.3996 4 1 21 66.85 1.80 1.3996 1 4 21 67.32 1.43 1.3909 1 5 14 67.73 1.37 1.3835 0 5 19 67.84 1.55 1.3815 6 0 9 67.92 1.73 1.3800 4 2 17 68.04 1.01 1.3779 5 2 3 68.25 2.92 1.3742 2 3 23 68.97 1.09 1.3617 4 0 25 69.01 3.38 1.3609 2 2 27 69.07 1.31 1.3599 2 5 6 69.07 4.40 1.3599 5 2 6 69.54 1.31 1.3518 4 3 10 70.33 1.20 1.3385 3 4 11 70.76 2.27 1.3314 2 5 9 71.87 1.53 1.3136 3 2 25 71.96 1.21 1.3122 4 1 24 72.04 1.32 1.3109 1 3 28 72.11 1.30 1.3098 4 2 20 72.13 2.22 1.3095 4 3 13 72.53 1.15 1.3033 0 3 30 72.53 2.35 1.3033 3 0 30 72.68 3.69 1.3010 3 3 21 72.88 3.85 1.2978 2 1 31 73.53 2.85 1.2881 5 1 19 73.96 3.14 1.2816 6 1 8 74.15 3.24 1.2787 3 1 29 75.21 2.29 1.2634 1 2 32 75.28 1.77 1.2623 1 6 10 76.55 2.15 1.2446 3 4 17 76.91 1.63 1.2396 0 1 35 76.98 2.92 1.2387 0 4 29 79.65 1.25 1.2037 1 5 23 79.68 1.29 1.2034 2 5 18 80.00 1.00 1.1994 2 1 34 80.33 2.04 1.1953 2 4 25 80.56 1.38 1.1924 3 4 20 81.11 1.59 1.1857 0 6 21 81.33 1.01 1.1831 1 1 36 83.09 1.86 1.1624 5 1 25 83.13 1.76 1.1619 3 3 27 83.34 2.69 1.1595 7 0 13 83.72 1.32 1.1552 1 4 30 83.72 1.08 1.1552 4 1 30 83.87 3.62 1.1536 5 2 21 84.07 1.32 1.1514 3 2 31 87.52 1.16 1.1147 2 0 38 87.61 2.42 1.1137 0 7 17 88.66 1.23 1.1032 2 5 24 88.74 2.10 1.1024 5 1 28 89.33 1.24 1.0966 1 1 39 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.