Davyne Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R140771 Hassan I, Grundy H D The Canadian Mineralogist 28 (1990) 341-349 Structure of davyne and implications for stacking faults Sample 1469 _database_code_amcsd 0005241 CELL PARAMETERS: 12.7800 12.7800 5.3510 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 WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 10 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 8.111228828 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.99 13.08 11.0678 1 0 0 13.86 8.96 6.3900 1 1 0 18.42 90.53 4.8175 1 0 1 21.24 3.21 4.1832 2 1 0 21.66 1.10 4.1025 1 1 1 24.12 98.60 3.6893 3 0 0 27.06 49.72 3.2957 1 2 1 27.06 50.28 3.2957 2 1 1 27.93 1.49 3.1950 2 2 0 29.09 4.11 3.0697 1 3 0 29.09 2.75 3.0697 3 1 0 29.41 9.36 3.0373 3 0 1 32.36 22.76 2.7670 4 0 0 33.49 43.62 2.6755 0 0 2 33.66 18.21 2.6626 1 3 1 33.66 10.61 2.6626 3 1 1 34.49 5.35 2.6006 1 0 2 36.41 3.39 2.4679 1 1 2 36.56 31.42 2.4578 4 0 1 37.23 4.11 2.4152 1 4 0 37.23 2.52 2.4152 4 1 0 40.76 1.62 2.2136 5 0 0 41.70 1.90 2.1659 3 0 2 42.44 35.66 2.1300 3 3 0 44.15 8.97 2.0513 2 2 2 44.94 2.10 2.0169 1 3 2 44.94 4.04 2.0169 3 1 2 47.26 15.60 1.9234 4 0 2 48.88 1.83 1.8634 5 1 1 48.88 2.20 1.8634 1 5 1 50.14 1.81 1.8195 4 3 0 50.94 14.02 1.7928 1 4 2 50.94 11.28 1.7928 4 1 2 51.57 1.49 1.7723 2 5 0 51.93 5.09 1.7609 1 0 3 53.17 6.56 1.7227 4 3 1 53.17 3.93 1.7227 3 4 1 55.11 1.92 1.6664 3 3 2 56.05 3.21 1.6407 1 2 3 56.05 3.29 1.6407 2 1 3 57.23 2.34 1.6096 6 1 1 57.71 8.09 1.5975 4 4 0 59.98 3.18 1.5422 1 3 3 59.98 1.93 1.5422 3 1 3 61.01 4.17 1.5187 6 0 2 61.12 1.92 1.5163 5 3 1 61.12 5.40 1.5163 7 0 1 61.65 1.61 1.5046 4 3 2 61.65 1.22 1.5046 3 4 2 61.89 7.39 1.4992 4 0 3 63.01 1.31 1.4753 2 6 1 63.01 1.13 1.4753 6 2 1 63.45 1.05 1.4660 7 1 0 63.45 3.02 1.4660 1 7 0 67.73 2.07 1.3835 8 0 0 68.40 15.66 1.3716 4 4 2 70.28 11.30 1.3394 8 0 1 70.38 5.93 1.3377 0 0 4 72.14 1.05 1.3094 1 1 4 73.69 7.28 1.2856 1 7 2 73.69 3.76 1.2856 7 1 2 74.49 1.60 1.2737 3 4 3 74.49 2.48 1.2737 4 3 3 75.51 1.95 1.2590 1 8 1 75.61 3.12 1.2576 3 0 4 77.14 3.13 1.2365 3 6 2 77.14 2.47 1.2365 6 3 2 77.64 3.23 1.2298 9 0 0 77.71 1.80 1.2289 8 0 2 79.60 1.88 1.2044 4 0 4 81.32 2.23 1.1832 7 0 3 85.77 2.39 1.1329 3 3 4 89.69 5.06 1.0932 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.