Thomsonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R050103 Stahl K, Kvick A, Smith J V Acta Crystallographica C46 (1990) 1370-1373 Thomsonite, a neutron diffraction study at 13 K Sample: T = 13 K CELL PARAMETERS: 13.1006 13.0587 13.2261 90.000 90.000 90.000 SPACE GROUP: Pncn ATOM X Y Z OCCUPANCY ISO(B) Na 0.05834 0.50375 0.36020 0.500 0.560 Ca 0.05834 0.50375 0.36020 0.500 0.560 Ca 0.49916 0.47480 0.49915 0.440 0.530 Sr 0.49916 0.47480 0.49915 0.060 0.530 Si 0.25000 0.25000 0.68808 1.000 0.210 Al 0.25000 0.75000 0.69025 1.000 0.220 Si 0.11302 0.69465 0.50019 1.000 0.260 Al 0.11948 0.30637 0.49585 1.000 0.230 Si 0.30886 0.38484 0.37739 1.000 0.250 Al 0.31012 0.62393 0.38013 1.000 0.260 O 0.16923 0.31182 0.61795 1.000 0.430 O 0.15866 0.69043 0.61417 1.000 0.430 O 0.31377 0.33088 0.75611 1.000 0.430 O 0.31301 0.65759 0.76235 1.000 0.440 O 0.00214 0.63666 0.50126 1.000 0.440 O 0.18383 0.62910 0.42295 1.000 0.510 O 0.19041 0.38525 0.41545 1.000 0.480 O 0.10428 0.81256 0.46124 1.000 0.460 O 0.11827 0.18080 0.45269 1.000 0.500 O 0.35702 0.49933 0.38296 1.000 0.380 O 0.12620 0.50179 0.18922 1.000 0.900 O 0.38972 0.49775 0.63828 1.000 0.770 O 0.00000 0.65045 0.75000 1.000 1.210 O 0.00000 0.34407 0.75000 1.000 1.060 H 0.15862 0.43726 0.66126 1.000 1.750 H 0.15679 0.55944 0.66093 1.000 1.840 H 0.36905 0.43779 0.67664 1.000 1.960 H 0.37059 0.55568 0.68072 1.000 1.930 H 0.04677 0.69191 0.71289 1.000 2.340 H 0.05035 0.30212 0.71813 1.000 2.530 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 12 +/- 11 +/- 12 MAX. ABS. INTENSITY / VOLUME**2: 3.707857282 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.56 18.49 9.2487 1 1 0 13.39 49.70 6.6130 0 0 2 13.52 28.83 6.5503 2 0 0 13.56 16.07 6.5293 0 2 0 15.01 61.00 5.9035 1 0 2 16.48 14.34 5.3794 1 1 2 19.07 48.42 4.6538 2 0 2 19.10 8.47 4.6463 0 2 2 19.19 78.81 4.6243 2 2 0 20.26 14.68 4.3837 2 1 2 20.28 38.67 4.3790 1 2 2 20.34 1.05 4.3652 2 2 1 21.46 16.88 4.1414 3 1 0 21.51 25.61 4.1308 1 3 0 22.34 1.25 3.9797 1 1 3 22.50 2.42 3.9522 3 1 1 23.47 4.63 3.7897 2 2 2 25.38 36.49 3.5100 3 1 2 25.42 59.14 3.5035 1 3 2 25.48 1.01 3.4964 2 3 1 27.23 13.25 3.2752 4 0 0 27.83 44.19 3.2060 1 0 4 28.04 3.62 3.1820 3 2 2 28.07 48.76 3.1790 2 3 2 28.96 3.58 3.0829 3 3 0 30.28 36.32 2.9518 2 0 4 30.30 47.41 2.9498 0 2 4 30.46 18.44 2.9349 4 0 2 30.54 1.56 2.9274 0 4 2 30.60 17.66 2.9219 2 4 0 31.08 2.38 2.8778 1 2 4 31.24 49.66 2.8635 4 1 2 31.31 74.31 2.8569 1 4 2 32.03 16.58 2.7942 3 3 2 33.47 100.00 2.6769 4 2 2 33.53 6.76 2.6726 2 4 2 34.72 12.85 2.5840 3 1 4 34.75 25.53 2.5814 1 3 4 34.93 3.41 2.5689 5 1 0 35.03 3.96 2.5613 1 5 0 36.77 1.15 2.4444 3 2 4 36.97 22.81 2.4316 3 4 2 37.66 1.07 2.3884 1 5 2 38.70 1.70 2.3269 4 0 4 38.95 2.35 2.3122 4 4 0 39.33 5.27 2.2908 4 1 4 39.48 4.95 2.2822 5 2 2 39.98 38.86 2.2549 3 3 4 40.23 4.73 2.2414 3 5 0 40.94 2.47 2.2043 0 0 6 41.18 21.38 2.1919 4 2 4 41.23 16.27 2.1895 2 4 4 41.35 7.34 2.1834 6 0 0 41.49 26.90 2.1765 0 6 0 41.54 2.04 2.1738 1 0 6 42.53 3.36 2.1257 5 3 2 42.59 7.03 2.1228 3 5 2 43.31 9.56 2.0892 2 0 6 43.79 1.36 2.0674 0 6 2 43.83 8.17 2.0654 2 6 0 43.90 5.21 2.0625 1 2 6 44.23 1.25 2.0477 6 1 2 44.76 2.22 2.0249 1 5 4 45.59 4.74 1.9898 2 2 6 45.92 4.16 1.9761 6 2 2 46.13 2.24 1.9678 3 0 6 46.35 8.20 1.9589 5 2 4 46.42 3.20 1.9560 2 5 4 46.52 3.53 1.9523 5 4 2 46.55 3.47 1.9511 4 5 2 46.68 2.06 1.9459 3 1 6 46.71 3.34 1.9448 1 3 6 48.30 9.27 1.8841 3 2 6 48.32 4.23 1.8835 2 3 6 48.64 3.50 1.8719 6 3 2 49.92 15.43 1.8269 0 4 6 50.18 1.33 1.8180 0 6 4 50.27 13.91 1.8149 6 4 0 50.34 8.64 1.8127 4 6 0 50.39 15.03 1.8111 4 1 6 50.69 8.31 1.8008 7 0 2 51.21 1.27 1.7839 7 1 2 51.29 3.19 1.7814 5 5 2 51.37 1.93 1.7788 1 7 2 51.93 1.63 1.7610 4 2 6 52.12 5.85 1.7550 6 2 4 52.27 2.47 1.7502 6 4 2 52.73 3.73 1.7360 7 2 2 53.28 13.38 1.7193 7 3 0 53.41 7.53 1.7155 3 7 0 54.39 2.40 1.6868 5 0 6 54.44 1.15 1.6854 3 4 6 54.60 3.57 1.6807 6 3 4 54.69 4.33 1.6783 3 6 4 54.88 2.88 1.6729 5 1 6 54.96 2.73 1.6708 1 5 6 55.20 1.15 1.6640 7 3 2 55.59 11.92 1.6533 0 0 8 56.33 2.29 1.6332 5 2 6 56.36 2.05 1.6323 0 8 0 56.40 4.78 1.6315 2 5 6 56.50 2.07 1.6287 7 0 4 56.69 6.11 1.6239 6 5 2 56.72 4.64 1.6230 5 6 2 57.05 19.18 1.6143 5 5 4 57.49 1.03 1.6030 2 0 8 57.97 1.72 1.5910 6 4 4 58.02 3.52 1.5896 8 0 2 58.07 1.40 1.5884 8 2 0 58.22 3.16 1.5848 0 8 2 58.40 1.26 1.5803 7 2 4 58.64 2.93 1.5744 4 7 2 58.68 6.01 1.5733 1 8 2 58.75 5.72 1.5717 3 5 6 59.60 3.51 1.5513 6 0 6 59.81 1.36 1.5462 3 0 8 60.02 1.40 1.5414 6 6 0 60.16 2.86 1.5380 1 6 6 60.28 4.50 1.5354 3 1 8 60.30 6.72 1.5349 1 3 8 61.43 3.32 1.5093 6 2 6 61.53 3.77 1.5072 2 6 6 61.80 1.80 1.5012 6 6 2 61.92 1.92 1.4986 5 4 6 62.15 2.67 1.4936 5 6 4 62.73 1.86 1.4811 5 7 2 63.38 13.42 1.4675 8 0 4 63.47 1.21 1.4657 1 4 8 63.56 7.34 1.4638 8 4 0 63.56 9.52 1.4637 0 8 4 63.68 2.19 1.4612 6 3 6 63.70 5.62 1.4609 4 8 0 63.76 1.17 1.4597 3 6 6 63.87 4.16 1.4574 7 4 4 64.01 2.34 1.4546 1 8 4 64.76 5.83 1.4396 4 2 8 64.79 5.60 1.4389 2 4 8 65.42 4.93 1.4265 4 8 2 65.68 4.10 1.4216 9 0 2 65.92 2.83 1.4170 5 5 6 66.82 1.28 1.4001 4 6 6 66.95 1.26 1.3977 4 3 8 66.98 1.28 1.3971 6 6 4 67.16 1.32 1.3938 7 2 6 67.36 3.87 1.3902 5 1 8 67.42 2.41 1.3890 1 5 8 67.49 2.49 1.3878 3 8 4 67.81 1.72 1.3820 7 5 4 67.88 1.68 1.3808 5 7 4 67.90 2.84 1.3805 9 3 0 69.95 1.83 1.3448 4 4 8 70.47 4.53 1.3363 4 8 4 70.62 1.05 1.3337 6 5 6 70.78 4.19 1.3312 5 3 8 70.82 5.00 1.3305 3 5 8 71.14 1.68 1.3254 9 1 4 71.59 3.90 1.3181 6 0 8 71.69 5.36 1.3165 0 6 8 71.72 1.56 1.3159 1 0 10 71.81 6.40 1.3145 8 0 6 72.10 1.47 1.3101 10 0 0 72.27 1.32 1.3073 7 4 6 72.36 1.35 1.3059 4 7 6 72.36 1.81 1.3059 0 10 0 72.40 9.58 1.3053 1 8 6 72.52 1.89 1.3034 9 4 2 72.70 2.52 1.3007 4 9 2 73.49 1.48 1.2887 8 2 6 73.72 2.06 1.2851 10 0 2 73.82 4.50 1.2837 8 6 2 73.89 3.80 1.2826 6 8 2 73.99 2.46 1.2811 0 10 2 74.48 2.43 1.2739 9 3 4 74.67 6.03 1.2711 3 9 4 75.45 2.05 1.2599 3 1 10 75.47 5.01 1.2596 1 3 10 76.70 3.10 1.2425 2 3 10 77.36 1.86 1.2335 9 4 4 78.30 4.01 1.2210 4 1 10 78.54 1.57 1.2179 10 0 4 78.55 2.61 1.2178 4 8 6 78.70 3.77 1.2158 10 4 0 78.92 4.98 1.2130 4 10 0 79.20 9.70 1.2094 7 8 2 80.62 8.39 1.1917 7 3 8 80.72 6.18 1.1904 3 7 8 81.02 3.62 1.1868 9 5 4 82.43 3.12 1.1700 9 3 6 83.65 1.22 1.1561 8 8 0 83.86 2.66 1.1537 11 2 2 84.11 1.04 1.1509 5 10 2 85.00 2.10 1.1411 10 4 4 85.19 3.75 1.1391 3 5 10 85.21 3.20 1.1388 8 8 2 85.21 1.04 1.1388 4 10 4 85.25 2.67 1.1384 9 4 6 85.41 2.43 1.1366 4 9 6 87.52 1.91 1.1146 6 2 10 88.67 1.26 1.1032 11 4 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.