Phillipsite-K Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R140774 Gualtieri A F Journal of Applied Crystallography 33 (2000) 267-278 Accuracy of XRPD QPA using the combined Rietveld-RIR method Locality: Vallerano, Rome, Italy _database_code_amcsd 0012860 CELL PARAMETERS: 9.9720 14.3700 8.7850 90.000 124.750 90.000 SPACE GROUP: P2_1/m ATOM X Y Z OCCUPANCY ISO(B) K 0.84280 0.25000 0.18760 0.850 2.921 Ca 0.58730 0.62610 0.41480 0.185 5.290 K 0.58730 0.62610 0.41480 0.185 5.290 Na 0.55920 0.13780 0.40140 0.205 4.027 Ca 0.55920 0.13780 0.40140 0.205 4.027 Si 0.73890 0.02560 0.28240 0.600 1.500 Al 0.73890 0.02560 0.28240 0.400 1.500 Si 0.41070 0.14190 0.00600 0.600 2.448 Al 0.41070 0.14190 0.00600 0.400 2.448 Si 0.05250 0.00380 0.27490 0.600 2.290 Al 0.05250 0.00380 0.27490 0.400 2.290 Si 0.11490 0.13940 0.05110 0.600 3.237 Al 0.11490 0.13940 0.05110 0.400 3.237 O 0.13860 0.09260 0.24250 1.000 1.579 O 0.66150 0.57080 0.18470 1.000 2.369 O 0.60780 0.10630 0.16550 1.000 5.448 O 0.03070 0.91640 0.15310 1.000 1.105 O 0.89180 0.04950 0.26420 1.000 5.290 O 0.30130 0.36660 0.09290 1.000 5.527 O 0.81720 0.48770 0.50200 1.000 3.000 O 0.56590 0.75000 0.02160 1.000 3.000 O 0.05780 0.25000 0.01990 1.000 2.369 Wa 0.77760 0.75000 0.52880 0.780 1.579 Wa 0.18910 0.75000 0.49470 0.880 4.737 Wa 0.34130 0.85890 0.17360 0.900 9.475 Wa 0.44200 0.25000 0.44970 1.000 3.158 Wa 0.50000 0.50000 0.50000 0.670 7.106 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 13 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 2.654395300 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.77 7.17 8.2162 -1 0 1 10.80 1.05 8.1935 1 0 0 12.26 59.71 7.2182 0 0 1 12.32 63.73 7.1850 0 2 0 12.41 8.12 7.1327 -1 1 1 12.44 28.77 7.1177 1 1 0 13.73 78.54 6.4502 0 1 1 16.39 45.00 5.4086 -1 2 1 16.41 62.94 5.4021 1 2 0 17.42 29.61 5.0922 0 2 1 17.79 51.67 4.9860 -2 0 1 18.84 7.96 4.7105 -2 1 1 20.47 13.02 4.3389 -1 0 2 20.52 12.59 4.3289 1 0 1 21.39 24.70 4.1537 -1 1 2 21.44 32.36 4.1449 1 1 1 21.47 8.53 4.1381 -1 3 1 21.49 3.88 4.1352 1 3 0 21.63 4.66 4.1081 -2 0 2 21.69 1.32 4.0967 2 0 0 21.70 24.80 4.0963 -2 2 1 22.27 1.43 3.9912 0 3 1 22.57 5.32 3.9398 2 1 0 23.96 2.22 3.7142 -1 2 2 24.00 2.19 3.7079 1 2 1 25.79 1.54 3.4542 -2 3 1 27.09 22.52 3.2916 -1 4 1 27.10 45.02 3.2901 1 4 0 27.52 12.34 3.2413 -3 0 2 27.55 37.94 3.2371 -3 0 1 27.66 90.38 3.2251 0 2 2 27.74 89.20 3.2162 0 4 1 27.74 10.80 3.2158 -1 3 2 27.78 8.23 3.2117 1 3 1 28.22 50.92 3.1619 -3 1 2 28.26 52.25 3.1580 -3 1 1 28.63 1.92 3.1183 -2 3 2 28.67 4.56 3.1134 2 3 0 30.25 15.33 2.9546 -3 2 2 30.28 21.67 2.9514 -3 2 1 30.53 10.46 2.9277 -2 0 3 30.62 1.55 2.9194 2 0 1 32.25 7.44 2.7756 -1 0 3 32.30 22.36 2.7712 1 0 2 32.35 25.52 2.7671 -1 4 2 32.38 9.98 2.7645 1 4 1 32.70 4.68 2.7387 -3 0 3 32.87 16.65 2.7252 -1 1 3 32.92 23.55 2.7210 1 1 2 33.02 7.59 2.7128 -1 5 1 33.03 15.63 2.7120 1 5 0 33.04 19.82 2.7112 -2 2 3 33.12 14.25 2.7047 2 2 1 33.13 1.74 2.7043 -2 4 2 33.17 3.08 2.7011 2 4 0 33.30 12.46 2.6903 -3 1 3 33.38 1.27 2.6845 -3 3 2 33.40 9.24 2.6831 3 1 0 33.41 2.17 2.6821 -3 3 1 33.56 6.65 2.6701 0 5 1 34.65 2.52 2.5891 -1 2 3 34.70 5.56 2.5855 1 2 2 35.06 12.52 2.5591 -3 2 3 35.15 6.50 2.5529 3 2 0 35.25 3.63 2.5461 0 4 2 35.95 1.21 2.4980 -2 3 3 36.07 2.66 2.4900 -2 5 1 36.58 1.14 2.4563 -4 1 2 37.37 20.33 2.4066 -3 4 2 37.38 1.83 2.4061 0 0 3 37.39 13.02 2.4048 -3 4 1 37.49 2.99 2.3987 1 3 2 37.92 1.28 2.3730 0 1 3 38.16 1.63 2.3586 -4 0 3 38.21 6.03 2.3552 -4 2 2 38.22 2.27 2.3549 -2 5 2 38.25 11.23 2.3528 2 5 0 38.69 1.66 2.3274 -4 1 3 38.76 1.60 2.3233 -4 1 1 39.79 7.99 2.2657 2 4 1 40.11 4.96 2.2482 0 5 2 40.80 3.22 2.2114 -4 3 2 41.10 2.26 2.1964 -1 4 3 41.14 1.61 2.1942 1 4 2 41.46 15.16 2.1780 -3 4 3 41.54 5.66 2.1742 3 4 0 41.84 1.24 2.1589 -2 6 1 42.02 1.66 2.1501 0 3 3 42.22 2.08 2.1403 2 1 2 43.14 2.59 2.0968 -1 6 2 43.17 2.38 2.0956 1 6 1 43.44 2.24 2.0831 3 2 1 43.58 4.47 2.0769 -2 2 4 43.68 1.40 2.0724 2 2 2 43.75 2.63 2.0691 -2 6 2 44.16 3.42 2.0509 -2 5 3 44.22 2.86 2.0484 4 0 0 44.22 1.24 2.0481 2 5 1 44.85 3.58 2.0208 -1 0 4 44.91 2.06 2.0184 1 0 3 45.37 1.27 1.9988 1 1 3 45.55 3.76 1.9913 1 7 0 45.67 1.19 1.9864 -3 3 4 45.76 1.67 1.9827 -3 5 3 45.79 1.52 1.9816 3 3 1 45.92 1.40 1.9764 -5 0 3 45.96 6.16 1.9748 -5 0 2 46.03 2.65 1.9716 -4 4 3 46.08 1.66 1.9699 4 2 0 46.41 2.27 1.9564 -5 1 2 47.18 2.25 1.9262 -3 6 2 47.21 1.17 1.9253 -3 6 1 48.93 1.55 1.8616 3 4 1 49.05 1.70 1.8571 -2 4 4 49.40 5.46 1.8449 0 5 3 49.85 4.67 1.8294 -5 1 4 49.92 1.53 1.8270 -5 3 3 50.36 3.47 1.8120 1 6 2 50.58 6.79 1.8045 0 0 4 50.83 15.34 1.7962 0 8 0 51.19 1.04 1.7844 0 7 2 51.23 9.85 1.7832 -4 4 4 51.35 9.54 1.7794 4 4 0 52.12 2.17 1.7548 -3 0 5 52.27 1.20 1.7502 0 2 4 52.27 1.92 1.7501 3 0 2 52.65 2.93 1.7384 -3 5 4 52.69 1.14 1.7373 3 1 2 52.76 3.92 1.7351 3 5 1 52.78 1.99 1.7343 -3 7 2 52.80 4.97 1.7338 -4 0 5 52.81 1.34 1.7336 -3 7 1 52.97 5.60 1.7287 4 0 1 53.02 10.37 1.7271 -4 6 2 53.99 3.81 1.6984 -2 0 5 54.02 6.36 1.6974 0 6 3 54.33 6.31 1.6887 0 3 4 55.27 11.27 1.6620 -6 0 3 55.64 3.07 1.6518 1 5 3 56.15 1.06 1.6380 -5 4 1 56.35 1.77 1.6326 -5 1 5 56.51 1.67 1.6285 -5 5 3 56.54 1.18 1.6276 -5 5 2 56.86 1.65 1.6192 -6 2 3 56.89 1.27 1.6186 -6 0 2 57.09 4.24 1.6134 -3 6 4 57.12 4.93 1.6125 0 4 4 57.19 1.64 1.6108 3 6 1 57.29 3.16 1.6081 0 8 2 57.30 1.71 1.6079 -2 6 4 58.45 2.64 1.5790 -6 2 2 58.79 1.11 1.5706 -3 8 1 59.27 3.45 1.5590 0 9 1 59.63 4.96 1.5505 5 3 0 59.77 3.16 1.5472 -4 7 1 59.77 1.27 1.5472 -1 2 5 59.83 1.20 1.5459 1 2 4 60.36 1.00 1.5334 -6 3 2 60.47 1.81 1.5311 -2 8 3 61.52 1.50 1.5073 1 8 2 61.93 1.38 1.4984 -1 9 2 61.94 1.93 1.4980 1 9 1 61.96 1.46 1.4977 -3 5 5 62.09 1.89 1.4948 3 5 2 62.83 1.34 1.4790 -6 2 5 62.91 1.20 1.4773 -6 4 4 62.99 4.23 1.4757 -6 4 2 63.68 2.15 1.4613 -5 6 4 63.74 1.99 1.4601 2 5 3 64.13 1.11 1.4522 4 1 2 64.31 1.78 1.4486 1 4 4 64.92 1.30 1.4364 0 1 5 64.95 1.37 1.4357 3 1 3 65.31 1.07 1.4287 -5 1 6 66.01 2.22 1.4153 0 2 5 67.20 5.41 1.3931 -6 4 5 67.35 1.70 1.3904 -6 4 1 67.72 1.58 1.3836 -2 8 4 67.73 5.75 1.3835 1 9 2 67.96 2.51 1.3794 -3 9 3 68.01 3.03 1.3784 3 9 0 68.75 1.66 1.3654 -6 6 3 69.35 1.11 1.3550 -5 6 5 70.14 5.52 1.3417 -3 4 6 70.27 2.73 1.3395 0 4 5 70.30 3.31 1.3390 3 4 3 70.54 2.31 1.3351 0 10 2 71.38 1.08 1.3214 -1 6 5 72.70 1.22 1.3007 1 0 5 73.10 1.32 1.2945 -2 4 6 73.40 2.08 1.2900 -2 10 3 73.45 1.11 1.2893 2 10 1 73.57 1.00 1.2874 3 9 1 74.13 1.94 1.2790 -7 0 6 74.22 1.57 1.2777 -7 4 5 74.35 1.01 1.2759 -7 4 2 74.54 1.21 1.2731 0 8 4 74.67 1.33 1.2711 -7 -5 3 75.78 1.34 1.2552 1 3 5 76.48 2.13 1.2456 4 8 1 77.16 1.22 1.2362 -6 5 6 77.32 1.37 1.2341 -2 8 5 78.42 1.06 1.2195 3 0 4 78.76 1.26 1.2151 3 1 4 79.03 1.23 1.2117 -3 11 2 79.04 1.38 1.2114 -3 11 1 81.70 1.65 1.1786 4 4 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.