Ternesite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R140779 Irran E, Tillmanns E, Hentschel G Mineralogy and Petrology 60 (1997) 121-132 Ternesite, Ca5(SiO4)2SO4, a new mineral from the Ettringer Bellerberg/Eifel, Germany Locality: Ettringer Bellerberg volcano, Eifel, Germany _database_code_amcsd 0014638 CELL PARAMETERS: 6.8460 15.3650 10.1570 90.000 90.000 90.000 SPACE GROUP: Pnma ATOM X Y Z OCCUPANCY ISO(B) Ca 0.05020 0.25000 0.19110 1.000 1.900 Ca 0.14230 -0.09660 0.15880 1.000 1.950 Ca 0.36220 0.08610 0.06570 1.000 1.850 Si 0.34570 0.07470 0.36590 1.000 1.680 S 0.01710 0.25000 0.58850 1.000 2.170 O 0.23300 0.25000 0.60280 1.000 3.210 O -0.04300 0.25000 0.45190 1.000 2.230 O -0.06200 0.17170 0.65040 1.000 3.190 O 0.38610 -0.00950 0.26990 1.000 1.930 O 0.18050 0.05110 0.47510 1.000 1.770 O 0.28830 0.15420 0.26780 1.000 1.920 O 0.53190 0.10920 0.45370 1.000 2.130 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 14 +/- 9 MAX. ABS. INTENSITY / VOLUME**2: 6.473697079 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.44 20.96 8.4730 0 1 1 11.52 15.20 7.6825 0 2 0 15.61 12.06 5.6769 1 0 1 16.65 5.51 5.3251 1 1 1 19.41 1.04 4.5732 0 3 1 19.44 28.63 4.5656 1 2 1 20.97 4.54 4.2365 0 2 2 21.79 22.99 4.0788 1 0 2 22.55 36.49 3.9422 1 1 2 23.16 5.85 3.8412 0 4 0 23.39 4.83 3.8027 1 3 1 24.71 3.55 3.6025 1 2 2 26.68 40.56 3.3411 2 1 0 26.97 1.13 3.3063 0 1 3 27.96 60.15 3.1906 1 3 2 28.05 20.43 3.1814 1 4 1 28.55 30.99 3.1267 2 2 0 29.15 1.45 3.0636 0 4 2 29.43 37.20 3.0348 1 0 3 29.90 22.76 2.9883 2 2 1 30.01 16.37 2.9773 1 1 3 30.39 3.08 2.9413 0 5 1 31.43 100.00 2.8459 2 3 0 31.68 82.47 2.8243 0 3 3 31.70 4.35 2.8226 1 2 3 32.01 3.74 2.7964 1 4 2 32.68 5.31 2.7404 2 3 1 33.15 6.93 2.7025 1 5 1 33.66 1.40 2.6625 2 2 2 34.35 42.72 2.6109 1 3 3 35.04 56.28 2.5608 0 6 0 35.12 9.61 2.5556 2 4 0 35.35 3.82 2.5392 0 0 4 36.18 2.80 2.4827 2 3 2 36.25 3.90 2.4783 2 4 1 37.36 3.85 2.4071 2 0 3 37.78 1.56 2.3813 1 4 3 37.79 2.94 2.3808 1 0 4 38.26 3.73 2.3527 1 1 4 39.41 14.90 2.2866 0 6 2 39.47 7.23 2.2828 2 4 2 39.61 3.81 2.2755 0 5 3 40.43 5.53 2.2309 2 5 1 40.96 7.62 2.2035 3 1 1 41.64 20.43 2.1688 1 6 2 41.84 1.26 2.1589 1 3 4 42.26 4.51 2.1385 3 2 1 42.68 2.29 2.1183 0 4 4 43.40 3.30 2.0851 2 5 2 43.48 3.27 2.0815 3 0 2 43.89 13.47 2.0627 3 1 2 44.41 1.15 2.0397 2 4 3 44.83 6.31 2.0216 2 1 4 45.01 11.73 2.0139 0 1 5 45.11 1.54 2.0100 2 6 1 46.39 24.74 1.9572 1 6 3 46.64 6.92 1.9475 1 0 5 47.13 2.90 1.9283 3 3 2 47.18 1.04 1.9263 3 4 1 48.01 5.83 1.8950 2 5 3 48.02 22.09 1.8947 2 3 4 48.08 19.13 1.8923 3 0 3 48.19 12.92 1.8883 0 3 5 48.21 3.44 1.8878 1 2 5 48.36 2.65 1.8820 1 5 4 49.32 4.96 1.8477 2 7 0 49.62 13.10 1.8374 3 2 3 50.11 4.93 1.8203 1 3 5 50.18 5.43 1.8179 2 7 1 50.62 9.68 1.8031 0 6 4 50.83 1.24 1.7964 0 8 2 51.37 9.28 1.7786 1 7 3 51.48 9.21 1.7750 3 3 3 52.15 20.97 1.7539 2 6 3 52.37 8.77 1.7469 2 0 5 52.68 3.77 1.7376 1 8 2 52.70 2.20 1.7370 1 4 5 53.54 3.48 1.7115 4 0 0 53.90 2.84 1.7010 4 1 0 53.96 3.17 1.6992 2 5 4 54.02 10.44 1.6975 3 4 3 54.36 2.25 1.6877 4 0 1 54.81 3.91 1.6750 2 8 0 54.96 11.56 1.6705 4 2 0 55.44 1.58 1.6573 3 2 4 55.77 1.46 1.6484 4 2 1 56.71 1.42 1.6233 4 3 0 57.02 6.25 1.6152 3 6 2 57.11 1.27 1.6129 4 1 2 57.17 3.33 1.6111 3 3 4 57.79 2.17 1.5953 2 6 4 58.00 1.73 1.5902 2 4 5 58.62 3.55 1.5748 1 9 2 59.03 1.14 1.5648 1 3 6 59.09 3.44 1.5633 4 4 0 59.65 2.73 1.5501 1 6 5 60.61 12.50 1.5277 2 9 0 60.76 5.25 1.5244 0 9 3 60.87 4.97 1.5219 3 6 3 60.96 3.58 1.5199 4 1 3 61.38 5.84 1.5104 3 7 2 61.79 1.08 1.5013 2 8 3 61.94 1.67 1.4981 4 2 3 62.27 1.52 1.4909 0 7 5 62.41 4.92 1.4879 1 9 3 62.64 1.36 1.4831 1 10 1 64.84 2.09 1.4379 1 10 2 65.61 2.04 1.4230 4 6 0 66.11 1.51 1.4134 1 1 7 66.22 1.78 1.4112 3 4 5 67.04 1.32 1.3961 0 3 7 67.71 2.19 1.3838 0 11 1 67.75 2.39 1.3831 1 6 6 68.61 7.32 1.3679 1 3 7 68.61 2.12 1.3678 4 5 3 68.62 1.26 1.3677 4 3 4 68.63 2.46 1.3675 1 8 5 69.09 1.34 1.3596 3 0 6 69.66 2.44 1.3497 4 7 0 69.77 1.46 1.3480 3 8 3 70.49 2.21 1.3359 2 0 7 70.77 3.32 1.3313 4 4 4 70.79 1.37 1.3309 2 1 7 71.38 1.85 1.3215 1 11 2 71.84 2.68 1.3141 3 3 6 71.97 1.40 1.3121 0 5 7 72.16 2.14 1.3091 2 9 4 73.49 2.42 1.2886 1 5 7 73.50 1.75 1.2884 4 5 4 74.04 4.51 1.2804 0 12 0 74.22 1.22 1.2778 4 8 0 74.92 1.25 1.2676 3 9 3 75.09 2.19 1.2650 5 1 3 76.15 2.96 1.2500 5 4 2 76.64 1.67 1.2433 3 5 6 76.77 4.23 1.2415 1 6 7 76.78 1.17 1.2413 4 6 4 76.96 1.27 1.2389 4 4 5 77.47 1.76 1.2321 5 3 3 78.04 1.91 1.2244 3 0 7 79.22 1.04 1.2092 3 2 7 79.57 1.59 1.2048 1 11 4 80.53 1.34 1.1928 3 10 3 80.60 1.33 1.1919 1 7 7 81.61 1.27 1.1797 1 12 3 82.73 2.16 1.1666 3 4 7 83.86 1.75 1.1537 2 10 5 84.79 2.27 1.1433 4 10 0 85.99 1.25 1.1304 2 12 3 86.59 1.18 1.1242 4 7 5 88.51 3.17 1.1047 3 6 7 89.11 1.09 1.0988 5 7 3 89.87 1.87 1.0915 1 9 7 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.