Microsommite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the single crystal data of R100032 Bonaccorsi E, Comodi P, Merlino S Physics and Chemistry of Minerals 22 (1995) 367-374 Thermal behaviour of davyne-group minerals Sample: T = 293 K _database_code_amcsd 0007925 CELL PARAMETERS: 12.7600 12.7600 5.3513 90.000 90.000 120.000 SPACE GROUP: P6_3 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.33333 0.66667 0.07500 1.000 1.090 Cl 0.36210 0.68100 0.25300 0.333 4.106 Na 0.15170 0.30890 0.30700 0.500 2.290 K 0.21930 0.11250 0.79800 0.330 3.158 Na 0.21930 0.11250 0.79800 0.170 3.158 S 0.00000 0.00000 0.30000 0.440 2.606 O 0.00000 0.00000 0.58700 0.220 6.317 O 0.00000 0.00000 0.01300 0.220 6.317 O 0.06300 0.11600 0.18700 0.220 6.317 O 0.05200 0.12100 0.40300 0.220 4.737 Cl 0.09700 0.09000 0.08000 0.040 6.317 Si 0.32780 0.40980 0.78250 1.000 0.545 Al 0.06960 0.40990 0.78060 1.000 0.576 O 0.21170 0.42530 0.74700 1.000 1.500 O 0.10670 0.55990 0.77400 1.000 1.421 O -0.02290 0.31780 0.53600 1.000 1.421 O 0.00370 0.33260 0.05300 1.000 0.947 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: 17.81182352 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.88 1.12 6.3800 1 1 0 18.42 16.49 4.8163 1 0 1 21.27 2.45 4.1767 2 1 0 23.14 15.65 3.8440 2 0 1 24.16 47.89 3.6835 3 0 0 27.08 50.37 3.2925 2 1 1 27.08 49.63 3.2925 1 2 1 29.14 1.71 3.0649 1 3 0 29.44 5.17 3.0342 3 0 1 32.41 10.32 2.7626 4 0 0 33.49 12.32 2.6756 0 0 2 33.70 5.99 2.6595 1 3 1 33.70 4.00 2.6595 3 1 1 36.41 1.21 2.4674 1 1 2 36.61 7.38 2.4548 4 0 1 37.29 2.22 2.4114 1 4 0 37.29 1.24 2.4114 4 1 0 39.33 1.22 2.2911 2 3 1 39.33 1.52 2.2911 3 2 1 41.72 6.63 2.1648 3 0 2 42.51 17.03 2.1267 3 3 0 44.34 1.53 2.0427 5 0 1 47.29 3.73 1.9220 4 0 2 48.95 3.79 1.8609 5 1 1 48.95 4.04 1.8609 1 5 1 49.53 1.71 1.8403 3 2 2 49.53 1.43 1.8403 2 3 2 50.98 1.88 1.7913 1 4 2 50.98 1.20 1.7913 4 1 2 51.92 2.00 1.7610 1 0 3 53.25 1.55 1.7203 4 3 1 56.06 1.74 1.6404 1 2 3 56.06 1.84 1.6404 2 1 3 57.32 1.88 1.6074 1 6 1 57.32 2.99 1.6074 6 1 1 57.81 4.30 1.5950 4 4 0 57.84 1.01 1.5941 1 5 2 60.01 1.32 1.5417 1 3 3 61.08 4.44 1.5171 6 0 2 61.21 1.51 1.5141 7 0 1 61.92 3.11 1.4985 4 0 3 63.11 1.43 1.4732 2 6 1 63.11 1.15 1.4732 6 2 1 63.57 1.49 1.4637 1 7 0 68.49 4.28 1.3700 4 4 2 70.37 2.62 1.3378 0 0 4 70.40 3.50 1.3375 8 0 1 73.79 1.40 1.2841 1 7 2 74.56 1.09 1.2728 4 3 3 75.62 1.54 1.2575 3 0 4 77.25 2.50 1.2350 6 3 2 77.25 2.99 1.2350 3 6 2 77.79 1.43 1.2278 9 0 0 89.80 2.01 1.0921 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.