Davyne Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060305 Hassan I, Grundy H D The Canadian Mineralogist 28 (1990) 341-349 Structure of davyne and implications for stacking faults Sample 1469 CELL PARAMETERS: 12.7380 12.7380 5.3397 90.000 90.000 120.000 SPACE GROUP: P6_3 ATOM X Y Z OCCUPANCY ISO(B) O 0.21280 0.42660 0.72840 1.000 1.598 O 0.10450 0.55880 0.74790 1.000 1.151 O 0.00040 0.33000 0.02030 1.000 1.327 O 0.32050 0.33830 0.00280 1.000 1.426 Si 0.32890 0.41010 0.75000 1.000 0.354 Al 0.07040 0.40990 0.75080 1.000 0.380 Cl 0.66667 0.33333 0.73220 1.000 7.369 Ca 0.66667 0.33333 0.22870 0.970 1.182 Na 0.15180 0.31090 0.27160 0.510 5.430 K 0.11060 0.22640 0.25640 0.430 3.354 O -0.05110 0.04620 0.13840 0.230 5.582 O 0.05910 0.11480 0.36190 0.250 3.537 S 0.00000 0.00000 0.27080 0.250 2.345 O 0.00000 0.00000 0.49640 0.280 5.709 X-RAY WAVELENGTHS: 1.540562 1.544390 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 10 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 8.193567888 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.01 / 8.03 13.10 / 6.55 11.0314 1 0 0 13.89 / 13.93 8.97 / 4.49 6.3690 1 1 0 18.44 / 18.49 90.83 / 45.41 4.8063 1 0 1 21.29 / 21.35 3.21 / 1.60 4.1695 2 1 0 21.70 / 21.76 1.10 / 0.55 4.0919 1 1 1 24.18 / 24.24 98.55 / 49.27 3.6771 3 0 0 27.11 / 27.18 49.72 / 24.86 3.2863 1 2 1 27.11 / 27.18 50.28 / 25.14 3.2863 2 1 1 28.00 / 28.07 1.48 / 0.74 3.1845 2 2 0 29.16 / 29.24 4.11 / 2.05 3.0596 1 3 0 29.16 / 29.24 2.75 / 1.37 3.0596 3 1 0 29.47 / 29.54 9.36 / 4.68 3.0285 3 0 1 32.44 / 32.52 22.73 / 11.37 2.7579 4 0 0 33.54 / 33.62 43.71 / 21.86 2.6699 0 0 2 33.74 / 33.82 18.23 / 9.11 2.6547 1 3 1 33.74 / 33.82 10.62 / 5.31 2.6547 3 1 1 34.54 / 34.62 5.36 / 2.68 2.5949 1 0 2 36.46 / 36.55 3.38 / 1.69 2.4623 1 1 2 36.64 / 36.74 31.44 / 15.72 2.4503 4 0 1 37.32 / 37.42 4.10 / 2.05 2.4073 1 4 0 37.32 / 37.42 2.51 / 1.26 2.4073 4 1 0 40.87 / 40.97 1.62 / 0.81 2.2063 5 0 0 41.78 / 41.88 1.89 / 0.94 2.1604 3 0 2 42.55 / 42.66 35.48 / 17.74 2.1230 3 3 0 44.23 / 44.35 8.93 / 4.47 2.0459 2 2 2 45.03 / 45.15 2.10 / 1.05 2.0116 1 3 2 45.03 / 45.15 4.04 / 2.02 2.0116 3 1 2 47.35 / 47.48 15.59 / 7.79 1.9182 4 0 2 49.00 / 49.13 1.83 / 0.91 1.8576 5 1 1 49.00 / 49.13 2.19 / 1.10 1.8576 1 5 1 50.27 / 50.40 1.80 / 0.90 1.8136 4 3 0 51.04 / 51.18 13.99 / 7.00 1.7878 1 4 2 51.04 / 51.18 11.26 / 5.63 1.7878 4 1 2 51.71 / 51.84 1.48 / 0.74 1.7664 2 5 0 52.00 / 52.14 5.09 / 2.55 1.7572 1 0 3 53.30 / 53.45 3.93 / 1.96 1.7172 3 4 1 53.30 / 53.45 6.55 / 3.28 1.7172 4 3 1 55.23 / 55.38 1.91 / 0.96 1.6617 3 3 2 56.14 / 56.29 3.20 / 1.60 1.6370 1 2 3 56.14 / 56.29 3.29 / 1.64 1.6370 2 1 3 57.38 / 57.54 2.32 / 1.16 1.6045 6 1 1 57.86 / 58.02 8.06 / 4.03 1.5922 4 4 0 60.09 / 60.25 3.19 / 1.59 1.5385 1 3 3 60.09 / 60.25 1.93 / 0.97 1.5385 3 1 3 61.15 / 61.32 4.16 / 2.08 1.5143 6 0 2 61.28 / 61.45 1.92 / 0.96 1.5115 5 3 1 61.28 / 61.45 5.38 / 2.69 1.5115 7 0 1 61.79 / 61.96 1.22 / 0.61 1.5002 3 4 2 61.79 / 61.96 1.61 / 0.80 1.5002 4 3 2 62.00 / 62.18 7.40 / 3.70 1.4955 4 0 3 63.17 / 63.35 1.31 / 0.65 1.4706 2 6 1 63.17 / 63.35 1.12 / 0.56 1.4706 6 2 1 63.63 / 63.81 1.05 / 0.52 1.4611 7 1 0 63.63 / 63.81 3.00 / 1.50 1.4611 1 7 0 67.92 / 68.11 2.06 / 1.03 1.3789 8 0 0 68.56 / 68.76 15.61 / 7.80 1.3675 4 4 2 70.47 / 70.67 11.26 / 5.63 1.3351 8 0 1 70.48 / 70.68 5.92 / 2.96 1.3349 0 0 4 72.25 / 72.46 1.05 / 0.53 1.3065 1 1 4 73.88 / 74.09 7.25 / 3.63 1.2818 1 7 2 73.88 / 74.09 3.74 / 1.87 1.2818 7 1 2 74.66 / 74.87 2.48 / 1.24 1.2703 4 3 3 74.66 / 74.87 1.60 / 0.80 1.2703 3 4 3 75.73 / 75.95 1.95 / 0.97 1.2550 1 8 1 75.74 / 75.96 3.11 / 1.56 1.2548 3 0 4 77.34 / 77.57 3.12 / 1.56 1.2328 3 6 2 77.34 / 77.57 2.45 / 1.23 1.2328 6 3 2 77.87 / 78.10 3.21 / 1.60 1.2257 9 0 0 77.91 / 78.14 1.80 / 0.90 1.2252 8 0 2 79.74 / 79.98 1.88 / 0.94 1.2016 4 0 4 81.51 / 81.76 2.23 / 1.12 1.1799 7 0 3 85.94 / 86.21 2.38 / 1.19 1.1301 3 3 4 89.92 / 90.21 5.06 / 2.53 1.0901 8 0 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.