Tschernichite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern for R060482 Alberti A, Cruciani G, Galli E, Merlino S, Millini R, Quartieri S, Vezzalini G, Zanardi S Journal of Physical Chemistry B106 (2002) 10277-10284 Crystal structure of tetragonal and monoclinic polytypes of tschernichite, the natural counterpart of synthetic zeolite beta Locality: Mt. Adamson, Northern Victoria Land, Antarctica Sample: small crystal, tetragonal Note: Mg position adjusted to match reported bond lengths CELL PARAMETERS: 12.6500 12.6500 26.5600 90.000 90.000 90.000 SPACE GROUP: P4_122 ATOM X Y Z OCCUPANCY ISO(B) Na -0.29100 -0.30000 0.12300 0.040 3.158 Mg -0.29100 -0.30000 0.12300 0.040 3.158 K 0.00000 -0.12300 0.00000 0.040 8.685 Ca 0.00000 -0.12300 0.00000 0.320 8.685 K 0.00000 0.44900 0.00000 0.030 3.948 Ca 0.00000 0.44900 0.00000 0.250 3.948 K -0.50000 -0.31800 0.00000 0.040 7.896 Ca -0.50000 -0.31800 0.00000 0.320 7.896 Si 0.45790 0.29450 0.05620 0.700 1.579 Al 0.45790 0.29450 0.05620 0.300 1.579 Si 0.45730 0.04220 0.05410 0.900 1.421 Al 0.45730 0.04220 0.05410 0.100 1.421 Si 0.21110 0.29350 0.05650 0.850 1.263 Al 0.21110 0.29350 0.05650 0.150 1.263 Si 0.21130 0.04190 0.05750 0.830 1.342 Al 0.21130 0.04190 0.05750 0.170 1.342 Si 0.83600 0.29380 0.05660 0.990 1.500 Al 0.83600 0.29380 0.05660 0.010 1.500 Si 0.83550 0.04110 0.05770 0.760 1.421 Al 0.83550 0.04110 0.05770 0.240 1.421 Si 0.02710 0.35830 0.12510 0.780 1.658 Al 0.02710 0.35830 0.12510 0.220 1.658 Si 0.02620 -0.02620 0.12500 0.710 1.263 Al 0.02620 -0.02620 0.12500 0.290 1.263 Si 0.64030 0.35970 0.12500 0.930 1.500 Al 0.64030 0.35970 0.12500 0.070 1.500 O 0.50000 0.33950 0.00000 1.000 1.816 O 0.46910 0.16390 0.06080 1.000 2.763 O 0.33630 0.33100 0.06310 1.000 3.079 O 0.52670 0.35420 0.09940 1.000 2.921 O 0.50000 0.08000 0.00000 1.000 2.369 O 0.33400 0.00180 0.06260 1.000 2.921 O 0.52270 -0.01800 0.09930 1.000 2.606 O 0.20170 0.16790 0.06610 1.000 3.711 O 0.16430 0.32240 0.00180 1.000 2.211 O 0.14680 0.35390 0.10040 1.000 2.842 O 0.16410 0.00560 0.00240 1.000 3.079 O 0.14580 -0.02080 0.09980 1.000 2.606 O 0.83480 0.16960 0.06390 1.000 3.948 O 0.93740 0.34800 0.08090 1.000 2.842 O 0.72980 0.34810 0.08280 1.000 4.501 O 0.72960 -0.01630 0.08220 1.000 2.763 O 0.94120 -0.00940 0.07890 1.000 3.948 Wa -0.18600 -0.22900 0.05700 0.550 7.106 Wa -0.16700 -0.41600 0.05600 0.930 17.371 Wa 0.00000 0.54600 0.00000 0.380 7.896 Wa -0.35900 -0.20600 0.00500 0.860 15.002 Wa -0.46300 -0.32300 0.09000 0.670 14.212 Wa -0.36100 -0.47800 0.00600 0.310 8.685 Wa -0.15500 -0.34600 -0.00200 0.300 4.737 Wa -0.33400 -0.33400 -0.12500 0.340 6.317 Wa 0.00000 -0.20300 0.00000 0.380 3.948 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 11 +/- 11 +/- 24 MAX. ABS. INTENSITY / VOLUME**2: 19.75796229 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 6.99 21.22 12.6500 1 0 0 7.74 100.00 11.4208 1 0 1 9.66 11.77 9.1595 1 0 2 11.93 2.65 7.4189 1 1 2 14.40 3.76 6.1529 2 0 1 16.02 1.17 5.5331 2 1 1 17.04 1.16 5.2047 2 1 2 18.11 4.97 4.8977 1 0 5 19.38 1.51 4.5798 2 0 4 19.43 1.14 4.5673 1 1 5 20.96 2.71 4.2385 2 2 2 21.07 2.92 4.2167 3 0 0 21.26 1.83 4.1782 1 0 6 21.85 10.54 4.0677 2 0 5 22.12 29.63 4.0189 3 0 2 22.22 1.15 4.0003 3 1 0 22.41 1.77 3.9674 1 1 6 22.48 6.73 3.9557 3 1 1 24.42 2.52 3.6454 3 1 3 24.49 2.96 3.6343 1 0 7 25.02 4.89 3.5596 3 0 4 25.55 1.87 3.4862 2 1 6 25.61 3.71 3.4783 3 2 1 26.85 2.55 3.3200 0 0 8 27.41 3.54 3.2537 2 0 7 28.42 4.43 3.1403 4 0 1 29.25 7.57 3.0532 3 0 6 29.97 1.86 2.9816 3 3 0 30.41 2.14 2.9396 2 0 8 30.54 1.82 2.9276 3 2 5 31.12 1.74 2.8739 1 0 9 32.14 1.05 2.7851 4 1 4 32.52 1.15 2.7529 3 1 7 32.93 3.73 2.7200 3 3 4 33.51 1.41 2.6743 2 0 9 34.38 1.06 2.6085 3 0 8 42.90 4.10 2.1083 6 0 0 45.61 1.05 1.9890 3 2 11 47.33 1.29 1.9208 5 0 9 55.34 1.20 1.6600 0 0 16 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.