Partheite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern for R130077 Lazic B, Armbruster T, Liebich B W, Perfler L American Mineralogist 97 (2012) 1866-1873 Hydrogen-bond system and dehydration behavior of the natural zeolite partheite Note: room temperature Locality: Denezhkin Kamen, Urals Region, Russia _database_code_amcsd 0019713 CELL PARAMETERS: 21.5474 8.7564 9.3058 90.000 91.552 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Ca 0.35596 0.19896 0.04443 1.000 0.892 Al 0.11617 0.08403 0.60078 1.000 0.547 Al 0.19981 0.31654 0.28577 1.000 0.494 Si 0.06721 0.18348 0.28940 1.000 0.516 Si 0.23984 0.00789 0.46198 1.000 0.471 O 0.06952 0.01680 0.21617 1.000 0.774 O 0.07252 0.17210 0.46320 1.000 0.790 O 0.12242 0.28860 0.22936 1.000 0.742 O 0.17245 0.03540 0.02491 1.000 0.734 O 0.20795 0.46651 0.40976 1.000 0.711 O 0.23450 0.15590 0.36083 1.000 0.861 O 0.23371 0.36010 0.12194 1.000 0.663 O 0.00000 0.26270 0.25000 1.000 0.647 O 0.35277 0.26760 0.29140 1.000 0.987 O 0.07184 0.50300 0.01580 1.000 2.700 O 0.45417 0.30490 0.07970 1.000 1.674 H 0.45520 0.38700 0.14100 1.000 3.000 H 0.49110 0.31200 0.03300 1.000 4.027 H 0.32050 0.21600 0.32700 1.000 2.685 H 0.05100 0.46600 0.09500 1.000 14.212 H 0.07720 0.60900 0.01400 1.000 4.737 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 19 +/- 8 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 5.533882429 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.21 100.00 10.7697 2 0 0 10.91 64.21 8.1117 1 1 0 14.41 12.15 6.1449 -1 1 1 14.56 42.85 6.0831 1 1 1 15.96 1.98 5.5521 3 1 0 16.46 5.85 5.3849 4 0 0 18.78 1.01 4.7241 3 1 1 19.08 7.06 4.6512 0 0 2 20.28 10.54 4.3782 0 2 0 20.59 10.28 4.3127 -2 0 2 21.01 2.21 4.2285 2 0 2 21.91 10.43 4.0559 2 2 0 21.93 2.26 4.0528 -1 1 2 22.13 7.24 4.0173 1 1 2 22.44 4.41 3.9614 0 2 1 23.01 10.98 3.8654 5 1 0 23.84 46.24 3.7318 -2 2 1 24.03 3.27 3.7040 2 2 1 24.73 30.44 3.6007 -5 1 1 24.80 17.23 3.5899 6 0 0 25.16 1.21 3.5392 5 1 1 25.23 23.16 3.5292 3 1 2 26.23 15.15 3.3971 4 2 0 27.99 39.86 3.1880 0 2 2 29.37 38.15 3.0415 2 2 2 29.69 3.02 3.0090 -5 1 2 30.43 43.99 2.9379 5 1 2 30.76 69.54 2.9063 -1 1 3 30.92 1.09 2.8924 1 3 0 30.98 1.35 2.8866 1 1 3 31.05 12.67 2.8799 -6 0 2 31.90 7.72 2.8054 6 0 2 32.06 37.70 2.7916 -7 1 1 32.25 14.73 2.7760 6 2 0 32.37 15.98 2.7659 -4 2 2 32.45 7.70 2.7591 1 3 1 32.54 9.81 2.7513 7 1 1 33.13 26.79 2.7039 3 3 0 33.39 1.85 2.6834 3 1 3 33.49 13.57 2.6755 -6 2 1 34.64 4.54 2.5894 3 3 1 36.05 3.13 2.4915 -7 1 2 36.29 2.38 2.4756 -2 2 3 36.65 3.64 2.4522 1 3 2 36.66 2.23 2.4513 2 2 3 36.71 5.76 2.4479 -5 1 3 37.21 4.40 2.4164 5 3 0 38.17 1.15 2.3580 -8 0 2 38.33 1.13 2.3480 -3 3 2 38.64 2.80 2.3302 5 3 1 38.69 2.92 2.3273 3 3 2 38.72 6.59 2.3256 0 0 4 39.11 1.26 2.3033 8 0 2 39.88 4.17 2.2606 2 0 4 39.99 1.95 2.2544 -9 1 1 40.28 3.10 2.2388 -8 2 1 40.51 16.23 2.2271 9 1 1 41.24 4.87 2.1891 0 4 0 41.87 7.12 2.1577 -5 3 2 41.94 4.48 2.1539 10 0 0 42.09 3.01 2.1468 -7 1 3 42.42 6.91 2.1311 5 3 2 42.67 2.20 2.1189 -1 3 3 42.70 7.75 2.1176 7 3 0 42.77 1.52 2.1142 4 0 4 43.23 7.74 2.0928 -2 4 1 43.29 2.08 2.0901 -6 2 3 43.66 1.19 2.0732 -7 3 1 44.03 1.02 2.0565 7 3 1 44.09 1.06 2.0538 0 2 4 44.25 3.12 2.0471 6 2 3 44.25 5.06 2.0467 9 1 2 44.72 1.35 2.0264 -2 2 4 45.14 3.81 2.0086 2 2 4 45.69 2.58 1.9856 -4 4 1 45.92 1.36 1.9764 -6 0 4 45.95 2.05 1.9750 -10 0 2 46.03 10.92 1.9717 5 1 4 46.52 3.35 1.9520 -2 4 2 46.73 2.00 1.9440 2 4 2 46.80 4.20 1.9410 -7 3 2 46.97 3.01 1.9347 10 0 2 46.97 2.33 1.9345 -4 2 4 47.34 2.47 1.9202 -5 3 3 47.51 3.96 1.9139 7 3 2 47.77 2.73 1.9039 4 2 4 48.09 2.06 1.8921 5 3 3 48.33 6.57 1.8832 10 2 1 48.37 1.26 1.8817 -11 1 1 48.81 2.65 1.8659 -4 4 2 49.24 2.06 1.8507 9 3 0 49.61 1.70 1.8374 -6 4 1 50.20 1.15 1.8174 -1 1 5 50.44 1.22 1.8092 1 3 4 50.48 4.27 1.8079 9 3 1 50.68 13.40 1.8014 -6 2 4 50.94 1.60 1.7928 7 1 4 51.07 5.13 1.7883 0 4 3 51.20 3.49 1.7842 -11 1 2 51.20 4.17 1.7840 -8 0 4 51.47 1.15 1.7753 -3 1 5 51.57 5.18 1.7721 -3 3 4 51.65 1.79 1.7696 10 2 2 51.81 1.32 1.7646 6 2 4 51.96 4.80 1.7597 2 4 3 52.23 2.42 1.7514 11 1 2 52.86 1.06 1.7321 -9 3 2 53.76 7.51 1.7052 -4 4 3 53.89 5.30 1.7014 3 5 0 54.19 1.49 1.6926 -5 1 5 54.28 2.68 1.6900 -12 0 2 54.92 1.31 1.6717 3 5 1 55.23 2.37 1.6630 5 3 4 55.31 1.21 1.6608 12 2 0 55.32 1.68 1.6607 5 1 5 55.63 2.24 1.6521 -8 2 4 56.53 6.65 1.6279 12 2 1 56.83 3.37 1.6202 4 2 5 57.05 5.89 1.6144 8 2 4 57.53 1.37 1.6021 -10 0 4 57.78 1.58 1.5957 11 3 1 57.85 4.95 1.5940 0 4 4 57.97 1.50 1.5908 6 4 3 58.36 2.46 1.5811 -2 4 4 58.39 2.83 1.5805 -7 3 4 59.14 1.46 1.5621 1 3 5 59.67 1.78 1.5495 -13 1 2 59.71 4.18 1.5485 7 1 5 59.83 2.04 1.5459 -11 3 2 60.06 1.53 1.5405 -2 0 6 60.08 1.82 1.5401 -3 3 5 60.14 1.73 1.5385 14 0 0 60.64 5.48 1.5270 5 5 2 60.86 3.57 1.5220 7 5 0 60.97 1.74 1.5196 -10 4 1 61.83 2.40 1.5005 -8 4 3 61.91 1.14 1.4989 7 5 1 63.31 1.13 1.4690 10 2 4 63.43 1.99 1.4664 -10 4 2 63.77 2.73 1.4594 0 6 0 63.87 2.31 1.4575 -13 1 3 64.08 2.23 1.4531 -2 2 6 64.16 2.60 1.4515 14 2 0 64.56 1.53 1.4435 -5 5 3 64.69 1.55 1.4409 7 5 2 64.74 3.22 1.4399 -12 0 4 65.06 3.13 1.4336 9 3 4 65.40 2.97 1.4270 5 1 6 65.82 1.85 1.4189 13 3 1 66.11 1.47 1.4133 9 5 0 66.33 2.37 1.4093 -2 4 5 66.36 1.69 1.4086 4 6 0 67.08 1.80 1.3953 15 1 1 67.61 1.18 1.3856 -13 3 2 67.76 1.22 1.3829 -8 4 4 67.79 2.02 1.3824 -2 6 2 68.57 3.04 1.3686 12 4 1 68.57 2.36 1.3685 -1 3 6 68.64 1.88 1.3673 13 3 2 68.73 1.05 1.3657 -15 1 2 68.81 1.72 1.3644 1 3 6 68.83 4.74 1.3640 4 4 5 69.24 1.88 1.3569 -10 2 5 69.45 1.01 1.3533 7 1 6 69.53 1.97 1.3520 6 6 0 69.59 3.72 1.3509 -3 3 6 69.83 1.15 1.3470 -11 3 4 69.87 1.16 1.3463 9 5 2 69.87 1.17 1.3462 16 0 0 69.91 1.01 1.3455 15 1 2 70.25 2.29 1.3398 -6 6 1 70.30 3.31 1.3391 3 3 6 70.42 2.08 1.3370 -5 5 4 70.50 1.11 1.3358 12 2 4 71.55 3.16 1.3188 11 3 4 71.64 1.27 1.3173 13 1 4 71.73 2.85 1.3158 11 1 5 72.57 1.01 1.3026 -16 0 2 72.61 2.40 1.3021 -15 1 3 73.21 1.38 1.2928 -10 4 4 73.86 1.31 1.2830 8 6 0 74.64 1.93 1.2716 0 2 7 74.93 1.59 1.2674 14 0 4 75.65 1.59 1.2571 12 4 3 75.87 2.64 1.2540 17 1 0 76.53 1.42 1.2448 -4 2 7 76.76 1.04 1.2417 -13 1 5 76.81 1.42 1.2410 -8 6 2 77.17 1.03 1.2362 0 6 4 78.08 1.91 1.2240 -10 2 6 78.09 1.16 1.2238 12 2 5 78.20 1.04 1.2224 -3 7 1 78.37 1.22 1.2202 -7 1 7 79.43 1.08 1.2066 -1 7 2 79.66 1.39 1.2036 13 5 0 79.87 1.53 1.2009 -9 3 6 80.81 1.35 1.1894 -12 0 6 81.77 1.02 1.1777 16 2 3 82.11 1.30 1.1737 -10 6 2 82.36 1.03 1.1708 -13 5 2 84.07 1.24 1.1514 -7 7 1 86.36 1.99 1.1266 -5 5 6 86.82 1.24 1.1218 12 6 1 87.46 1.74 1.1152 5 5 6 88.39 1.01 1.1059 -4 2 8 89.04 1.13 1.0995 1 7 4 89.24 1.08 1.0975 6 0 8 89.91 1.59 1.0911 -18 2 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.