Thomsonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R050091 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: 13.0876 13.0621 13.2085 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: 3.713380347 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.57 18.52 9.2453 1 1 0 13.41 49.68 6.6042 0 0 2 13.53 28.84 6.5438 2 0 0 13.56 16.12 6.5311 0 2 0 15.03 60.97 5.8961 1 0 2 16.50 14.35 5.3740 1 1 2 19.09 48.41 4.6484 2 0 2 19.11 8.48 4.6438 0 2 2 19.20 78.95 4.6227 2 2 0 20.28 14.68 4.3793 2 1 2 20.29 38.72 4.3765 1 2 2 20.35 1.05 4.3632 2 2 1 21.47 16.89 4.1379 3 1 0 21.51 25.68 4.1314 1 3 0 22.37 1.25 3.9751 1 1 3 22.52 2.42 3.9486 3 1 1 23.49 4.63 3.7871 2 2 2 25.40 36.49 3.5065 3 1 2 25.43 59.25 3.5025 1 3 2 25.48 1.01 3.4957 2 3 1 27.26 13.25 3.2719 4 0 0 27.86 44.13 3.2018 1 0 4 28.06 3.62 3.1796 3 2 2 28.08 48.83 3.1777 2 3 2 28.97 3.59 3.0818 3 3 0 30.32 36.27 2.9480 2 0 4 30.33 47.39 2.9469 0 2 4 30.49 18.44 2.9318 4 0 2 30.54 1.56 2.9272 0 4 2 30.60 17.70 2.9219 2 4 0 31.11 2.38 2.8749 1 2 4 31.27 49.65 2.8607 4 1 2 31.31 74.48 2.8567 1 4 2 32.05 16.60 2.7927 3 3 2 33.50 100.00 2.6747 4 2 2 33.54 6.78 2.6721 2 4 2 34.76 12.85 2.5810 3 1 4 34.78 25.54 2.5794 1 3 4 34.96 3.41 2.5665 5 1 0 35.03 3.97 2.5619 1 5 0 36.81 1.15 2.4420 3 2 4 36.98 22.85 2.4307 3 4 2 37.66 1.07 2.3885 1 5 2 38.74 1.69 2.3242 4 0 4 38.97 2.35 2.3113 4 4 0 39.38 5.26 2.2883 4 1 4 39.52 4.95 2.2802 5 2 2 40.02 38.83 2.2530 3 3 4 40.24 4.74 2.2413 3 5 0 41.00 2.47 2.2014 0 0 6 41.23 21.36 2.1897 4 2 4 41.26 16.28 2.1882 2 4 4 41.39 7.33 2.1813 6 0 0 41.48 26.99 2.1770 0 6 0 41.60 2.04 2.1709 1 0 6 42.56 3.36 2.1241 5 3 2 42.60 7.05 2.1224 3 5 2 43.37 9.54 2.0865 2 0 6 43.78 1.36 2.0676 0 6 2 43.83 8.19 2.0657 2 6 0 43.95 5.20 2.0601 1 2 6 44.28 1.24 2.0457 6 1 2 44.77 2.22 2.0241 1 5 4 45.64 4.74 1.9875 2 2 6 45.97 4.15 1.9743 6 2 2 46.19 2.23 1.9654 3 0 6 46.40 8.19 1.9570 5 2 4 46.44 3.20 1.9552 2 5 4 46.54 3.53 1.9512 5 4 2 46.56 3.48 1.9504 4 5 2 46.74 2.06 1.9435 3 1 6 46.76 3.34 1.9428 1 3 6 48.36 9.25 1.8820 3 2 6 48.37 4.23 1.8816 2 3 6 48.68 3.50 1.8704 6 3 2 49.96 15.42 1.8254 0 4 6 50.19 1.34 1.8176 0 6 4 50.30 13.91 1.8138 6 4 0 50.34 8.66 1.8125 4 6 0 50.45 15.00 1.8089 4 1 6 50.75 8.30 1.7990 7 0 2 51.26 1.27 1.7821 7 1 2 51.31 3.20 1.7806 5 5 2 51.36 1.94 1.7790 1 7 2 51.99 1.63 1.7590 4 2 6 52.17 5.85 1.7532 6 2 4 52.30 2.47 1.7491 6 4 2 52.78 3.73 1.7344 7 2 2 53.33 13.38 1.7180 7 3 0 53.40 7.55 1.7157 3 7 0 54.46 2.40 1.6848 5 0 6 54.49 1.15 1.6839 3 4 6 54.66 3.56 1.6792 6 3 4 54.71 4.33 1.6778 3 6 4 54.95 2.88 1.6709 5 1 6 55.00 2.73 1.6697 1 5 6 55.25 1.15 1.6626 7 3 2 55.67 11.89 1.6511 0 0 8 56.35 2.05 1.6328 0 8 0 56.40 2.29 1.6314 5 2 6 56.44 4.78 1.6303 2 5 6 56.57 2.07 1.6270 7 0 4 56.72 6.11 1.6230 6 5 2 56.74 4.64 1.6225 5 6 2 57.09 19.19 1.6133 5 5 4 57.57 1.03 1.6009 2 0 8 58.01 1.72 1.5898 6 4 4 58.09 3.52 1.5880 8 0 2 58.13 1.40 1.5869 8 2 0 58.20 3.17 1.5850 0 8 2 58.46 1.26 1.5787 7 2 4 58.64 2.94 1.5742 4 7 2 58.67 6.03 1.5735 1 8 2 58.79 5.72 1.5705 3 5 6 59.67 3.50 1.5495 6 0 6 59.90 1.36 1.5442 3 0 8 60.04 1.40 1.5409 6 6 0 60.20 2.86 1.5372 1 6 6 60.36 4.49 1.5335 3 1 8 60.37 6.71 1.5332 1 3 8 61.51 3.32 1.5076 6 2 6 61.56 3.78 1.5064 2 6 6 61.83 1.80 1.5006 6 6 2 61.98 1.92 1.4973 5 4 6 62.18 2.68 1.4929 5 6 4 62.75 1.86 1.4808 5 7 2 63.46 13.40 1.4659 8 0 4 63.54 1.21 1.4642 1 4 8 63.57 9.55 1.4636 0 8 4 63.61 7.34 1.4627 8 4 0 63.70 5.64 1.4610 4 8 0 63.76 2.19 1.4598 6 3 6 63.80 1.18 1.4588 3 6 6 63.93 4.16 1.4562 7 4 4 64.01 2.35 1.4545 1 8 4 64.85 5.82 1.4379 4 2 8 64.87 5.59 1.4374 2 4 8 65.43 4.94 1.4265 4 8 2 65.75 4.09 1.4202 9 0 2 65.98 2.83 1.4159 5 5 6 66.86 1.28 1.3992 4 6 6 67.02 1.28 1.3963 6 6 4 67.03 1.25 1.3962 4 3 8 67.24 1.32 1.3923 7 2 6 67.45 3.87 1.3885 5 1 8 67.49 2.41 1.3878 1 5 8 67.50 2.50 1.3876 3 8 4 67.86 1.72 1.3810 7 5 4 67.91 1.68 1.3803 5 7 4 67.96 2.84 1.3793 9 3 0 70.03 1.82 1.3435 4 4 8 70.48 4.54 1.3360 4 8 4 70.69 1.05 1.3327 6 5 6 70.87 4.18 1.3297 5 3 8 70.89 5.00 1.3293 3 5 8 71.22 1.67 1.3240 9 1 4 71.69 3.89 1.3165 6 0 8 71.75 5.36 1.3155 0 6 8 71.83 1.55 1.3142 1 0 10 71.90 6.39 1.3131 8 0 6 72.18 1.47 1.3088 10 0 0 72.34 1.82 1.3062 0 10 0 72.35 1.32 1.3061 7 4 6 72.40 1.35 1.3053 4 7 6 72.43 9.59 1.3049 1 8 6 72.59 1.89 1.3023 9 4 2 72.70 2.53 1.3007 4 9 2 73.58 1.48 1.2873 8 2 6 73.81 2.06 1.2838 10 0 2 73.87 4.50 1.2829 8 6 2 73.91 3.81 1.2823 6 8 2 73.97 2.47 1.2814 0 10 2 74.56 2.43 1.2727 9 3 4 74.68 6.05 1.2710 3 9 4 75.57 2.04 1.2583 3 1 10 75.58 5.00 1.2581 1 3 10 76.81 3.09 1.2410 2 3 10 77.44 1.86 1.2324 9 4 4 78.42 4.00 1.2195 4 1 10 78.59 2.62 1.2173 4 8 6 78.64 1.56 1.2167 10 0 4 78.78 3.77 1.2148 10 4 0 78.91 5.00 1.2131 4 10 0 79.23 9.71 1.2090 7 8 2 80.72 8.37 1.1904 7 3 8 80.78 6.18 1.1897 3 7 8 81.10 3.62 1.1858 9 5 4 82.53 3.11 1.1688 9 3 6 83.68 1.23 1.1557 8 8 0 83.96 2.66 1.1526 11 2 2 84.11 1.05 1.1509 5 10 2 85.09 2.10 1.1401 10 4 4 85.22 1.04 1.1387 4 10 4 85.25 3.20 1.1384 8 8 2 85.29 3.75 1.1379 3 5 10 85.34 2.67 1.1374 9 4 6 85.45 2.44 1.1363 4 9 6 87.65 1.91 1.1133 6 2 10 88.76 1.26 1.1022 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.