Mordenite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070524 Simoncic P, Armbruster T American Mineralogist 89 (2004) 421-431 Peculiarity and defect structure of the natural and synthetic zeolite mordenite: A single-crystal X-ray study Sample: natural CELL PARAMETERS: 18.0500 20.4000 7.5020 90.000 90.000 90.000 SPACE GROUP: Cmc2_1 ATOM X Y Z OCCUPANCY ISO(B) K 0.00000 0.18800 0.78200 0.240 6.700 Ca 0.00000 0.50000 0.50000 0.466 4.890 Na 0.00000 -0.02210 0.26700 0.240 3.400 Na 0.00000 -0.02100 0.16600 0.100 2.400 Na 0.00000 0.15200 0.69100 0.240 7.900 Na 0.00000 0.13000 0.53600 0.110 6.500 Si 0.30126 0.07249 0.04190 0.814 1.180 Si -0.30126 -0.07249 -0.04190 0.814 1.180 Si 0.30343 0.30905 0.04570 0.814 1.320 Si -0.30343 -0.30905 -0.04570 0.814 1.320 Si 0.08719 0.38323 0.25000 0.814 1.070 Si 0.08636 0.22720 0.25000 0.814 1.140 Al 0.30126 0.07249 0.04190 0.159 1.180 Al -0.30126 -0.07249 -0.04190 0.159 1.180 Al 0.30343 0.30905 0.04570 0.159 1.320 Al -0.30343 -0.30905 -0.04570 0.159 1.320 Al 0.08719 0.38323 0.25000 0.159 1.070 Al 0.08636 0.22720 0.25000 0.159 1.140 Si 0.30126 0.07249 -0.04190 0.023 2.370 Si -0.30126 -0.07249 0.04190 0.023 2.370 Si -0.30343 -0.30905 0.04570 0.023 2.370 Si 0.30343 0.30905 -0.04570 0.023 2.370 Si 0.08719 0.38323 0.75000 0.023 2.370 Si 0.08636 0.22720 0.75000 0.023 2.370 Al 0.30126 0.07249 -0.04190 0.004 2.370 Al -0.30126 -0.07249 0.04190 0.004 2.370 Al -0.30343 -0.30905 0.04570 0.004 2.370 Al 0.30343 0.30905 -0.04570 0.004 2.370 Al 0.08719 0.38323 0.75000 0.004 2.370 Al 0.08636 0.22720 0.75000 0.004 2.370 O 0.12390 0.41610 0.42900 0.973 2.830 O -0.12390 -0.41610 -0.42900 0.973 2.830 O 0.12280 0.19410 0.42680 0.973 2.910 O -0.12280 -0.19410 -0.42680 0.973 2.910 O 0.23720 0.12270 0.98580 0.973 3.540 O -0.23720 -0.12270 -0.98580 0.973 3.540 O 0.09760 0.30480 0.23200 0.973 2.700 O 0.16980 0.19490 0.75000 0.973 3.330 O 0.17770 0.42030 0.75000 0.973 2.650 O 0.26860 0.00000 0.00000 0.973 2.420 O 0.24010 0.25970 0.52900 0.250 1.700 O -0.24010 -0.25970 -0.52900 0.250 1.700 O 0.24500 0.25100 0.47500 0.250 1.700 O -0.24500 -0.25100 -0.47500 0.250 1.700 O 0.00000 0.40580 0.25000 0.973 2.130 O 0.00000 0.20540 0.25000 0.973 2.500 O 0.12390 0.41610 -0.42900 0.027 2.370 O -0.12390 -0.41610 0.42900 0.027 2.370 O 0.12280 0.19410 -0.42680 0.027 2.370 O -0.12280 -0.19410 0.42680 0.027 2.370 O 0.23720 0.12270 -0.98580 0.027 2.370 O -0.23720 -0.12270 0.98580 0.027 2.370 O 0.09760 0.30480 -0.23200 0.027 2.370 O 0.16980 0.19490 0.25000 0.027 2.370 O 0.17770 0.42030 0.25000 0.027 2.370 O 0.26860 0.00000 0.50000 0.027 2.370 O 0.00000 0.40580 0.75000 0.027 2.370 O 0.00000 0.20540 0.75000 0.027 2.370 Wa 0.00000 0.43150 0.75100 1.000 6.900 Wa 0.36900 0.49200 0.75000 0.080 4.900 Wa 0.37340 0.52900 0.71500 0.530 6.900 Wa 0.00000 0.07100 0.06400 0.800 10.260 Wa 0.09100 0.06000 -0.16800 0.230 9.180 Wa 0.03300 0.30200 0.69400 0.520 18.200 Wa 0.04200 0.06500 0.46500 0.500 11.100 Wa 0.00000 0.09300 -0.08000 0.420 11.300 Wa -0.10500 0.02100 -0.06400 0.300 11.400 Wa 0.40300 0.45300 0.82000 0.320 19.100 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 16 +/- 18 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 5.012899261 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 6.54 39.83 13.5181 1 1 0 8.67 3.93 10.2000 0 2 0 9.80 60.35 9.0250 2 0 0 13.10 2.56 6.7591 2 2 0 13.50 56.43 6.5596 1 1 1 13.92 12.85 6.3634 1 3 0 14.66 12.52 6.0434 0 2 1 15.35 15.66 5.7709 3 1 0 17.66 1.49 5.0216 2 2 1 18.28 3.49 4.8528 1 3 1 19.41 3.81 4.5741 3 1 1 19.70 36.93 4.5060 3 3 0 20.00 1.37 4.4401 2 4 0 21.06 1.83 4.2177 0 4 1 21.53 4.82 4.1267 4 2 0 22.34 66.73 3.9796 1 5 0 23.02 1.74 3.8628 3 3 1 23.28 20.14 3.8210 2 4 1 23.72 9.58 3.7510 0 0 2 24.62 6.29 3.6158 4 2 1 24.63 2.04 3.6144 1 1 2 25.05 3.68 3.5548 5 1 0 25.30 6.95 3.5205 0 2 2 25.72 100.00 3.4637 2 0 2 26.21 8.23 3.4000 0 6 0 26.39 63.20 3.3768 3 5 0 27.19 8.00 3.2798 2 2 2 27.60 13.81 3.2314 1 3 2 27.77 62.02 3.2124 5 1 1 27.98 36.99 3.1885 5 3 0 28.38 7.82 3.1450 3 1 2 28.83 4.56 3.0968 0 6 1 28.98 3.60 3.0813 4 4 1 29.00 1.02 3.0792 3 5 1 30.52 8.54 2.9292 2 6 1 30.99 2.63 2.8855 6 2 0 31.00 17.20 2.8846 4 0 2 31.02 14.45 2.8829 3 3 2 32.81 3.66 2.7296 1 5 2 33.27 3.32 2.6931 6 2 1 33.36 7.75 2.6863 1 7 1 34.19 2.90 2.6228 3 7 0 34.77 1.12 2.5802 5 1 2 35.19 9.20 2.5500 0 8 0 35.78 19.16 2.5097 3 5 2 36.54 1.70 2.4589 1 1 3 36.69 5.47 2.4492 6 4 1 37.00 1.58 2.4294 5 3 2 37.05 1.70 2.4264 2 6 2 38.69 1.40 2.3274 1 3 3 39.40 1.07 2.2871 6 2 2 39.75 1.79 2.2676 5 7 0 40.64 2.19 2.2200 4 8 0 41.44 1.66 2.1789 2 4 3 41.87 2.31 2.1578 6 6 1 42.04 2.74 2.1495 3 7 2 42.88 1.36 2.1088 0 8 2 44.38 1.10 2.0411 3 9 1 44.41 6.44 2.0400 0 10 0 44.68 3.74 2.0282 7 3 2 45.10 7.37 2.0102 4 4 3 45.60 4.37 1.9895 8 4 1 46.70 10.58 1.9452 6 8 0 47.12 2.07 1.9288 9 1 1 47.60 5.23 1.9105 4 8 2 48.22 1.39 1.8874 1 7 3 48.54 12.07 1.8755 0 0 4 48.98 2.77 1.8597 5 9 1 49.04 1.14 1.8577 1 1 4 50.57 6.40 1.8050 10 0 0 50.98 1.08 1.7915 1 11 1 51.08 9.24 1.7882 7 1 3 53.36 2.32 1.7170 7 7 2 53.54 2.75 1.7117 9 3 2 54.05 2.01 1.6965 1 5 4 54.29 2.80 1.6898 8 8 0 54.64 1.73 1.6798 5 7 3 55.34 1.41 1.6602 7 9 1 55.42 3.12 1.6580 0 12 1 56.96 3.32 1.6166 5 3 4 57.95 4.92 1.5915 8 4 3 59.72 1.17 1.5484 0 12 2 60.05 5.51 1.5407 8 8 2 60.83 3.90 1.5227 5 9 3 60.85 2.12 1.5224 11 5 0 61.02 3.98 1.5184 3 13 0 61.73 1.02 1.5027 8 6 3 63.10 2.86 1.4733 10 8 0 64.13 1.44 1.4521 3 1 5 64.58 2.88 1.4430 1 13 2 64.77 1.15 1.4394 0 4 5 64.78 5.59 1.4391 5 13 0 65.69 3.16 1.4214 2 4 5 66.42 2.70 1.4075 3 13 2 66.43 1.28 1.4073 7 9 3 66.46 2.10 1.4068 10 4 3 67.04 3.87 1.3961 12 0 2 67.42 1.90 1.3891 2 12 3 67.79 6.18 1.3823 5 1 5 68.41 4.09 1.3713 10 8 2 68.55 2.12 1.3688 11 1 3 69.64 2.66 1.3501 6 8 4 70.11 1.09 1.3423 4 12 3 71.82 1.12 1.3144 13 5 0 72.71 1.01 1.3005 10 0 4 72.84 1.18 1.2984 6 4 5 73.03 2.16 1.2956 12 8 0 74.41 1.02 1.2750 0 16 0 75.28 3.37 1.2623 7 13 2 76.85 4.90 1.2405 13 5 2 78.01 1.21 1.2249 3 9 5 78.03 1.44 1.2246 12 8 2 78.88 2.70 1.2135 8 4 5 78.95 1.47 1.2127 4 14 3 80.23 1.01 1.1965 2 16 2 80.52 1.14 1.1928 1 5 6 81.41 1.94 1.1821 5 9 5 81.42 1.50 1.1820 11 5 4 83.82 1.07 1.1542 15 5 0 84.94 2.97 1.1417 5 13 4 86.45 1.25 1.1256 7 9 5 86.48 1.07 1.1254 10 4 5 86.52 1.53 1.1249 0 12 5 88.67 1.27 1.1031 15 5 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.