Fluorellestadite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130124 Pajares I, De la Torre A G, Martinez-Ramirez S, Puertas F, Blanco-Varela M T, Aranda M A G Powder Diffraction 17 (2002) 281-286 Quantitative analysis of mineralized white Portland clinkers: The structure of fluorellestadite Locality: synthetic _database_code_amcsd 0015322 CELL PARAMETERS: 9.5090 9.5090 6.9920 90.000 90.000 120.000 SPACE GROUP: P6_3/m ATOM X Y Z OCCUPANCY ISO(B) Ca 0.33333 0.66667 0.00160 1.000 2.448 Ca 0.23990 0.99200 0.25000 1.000 1.737 Si 0.39610 0.36840 0.25000 0.500 0.947 S 0.39610 0.36840 0.25000 0.500 0.947 O 0.32340 0.48460 0.25000 1.000 1.105 O 0.58650 0.46830 0.25000 1.000 1.421 O 0.33850 0.25680 0.07090 1.000 1.737 F 0.00000 0.00000 0.25000 1.000 2.053 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 7 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 13.39304396 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.74 7.77 8.2350 1 0 0 16.63 2.72 5.3300 1 0 1 18.66 1.79 4.7545 1 1 0 21.58 5.86 4.1175 2 0 0 22.62 8.23 3.9316 1 1 1 25.10 1.87 3.5480 2 0 1 25.48 40.25 3.4960 0 0 2 27.72 11.85 3.2180 1 0 2 28.68 1.29 3.1126 1 2 0 28.68 14.18 3.1126 2 1 0 31.46 29.59 2.8435 1 2 1 31.46 70.41 2.8435 2 1 1 31.77 39.66 2.8165 1 1 2 32.62 57.66 2.7450 3 0 0 33.63 25.70 2.6650 2 0 2 35.12 4.46 2.5552 3 0 1 38.73 4.90 2.3247 2 1 2 39.45 17.49 2.2840 1 3 0 39.45 5.04 2.2840 3 1 0 40.06 3.89 2.2507 2 2 1 41.60 3.66 2.1711 1 3 1 41.60 2.54 2.1711 3 1 1 43.23 4.05 2.0927 1 1 3 43.98 1.51 2.0588 4 0 0 44.68 3.86 2.0283 2 0 3 46.18 25.46 1.9658 2 2 2 47.55 6.71 1.9121 1 3 2 47.55 4.32 1.9121 3 1 2 48.17 2.87 1.8892 2 3 0 48.82 24.07 1.8656 2 1 3 48.82 9.91 1.8656 1 2 3 50.01 6.90 1.8238 2 3 1 50.01 7.70 1.8238 3 2 1 50.81 6.66 1.7970 1 4 0 50.81 4.87 1.7970 4 1 0 51.43 1.19 1.7767 3 0 3 51.52 11.32 1.7740 4 0 2 52.34 15.21 1.7480 0 0 4 55.27 7.22 1.6621 3 2 2 56.40 1.44 1.6313 1 3 3 56.40 1.55 1.6313 3 1 3 57.49 1.80 1.6031 5 0 1 59.39 4.34 1.5563 2 4 0 59.84 4.05 1.5456 3 3 1 60.77 1.94 1.5241 1 2 4 60.99 2.07 1.5191 2 4 1 62.32 10.01 1.4899 5 0 2 63.05 6.63 1.4744 3 0 4 63.37 5.51 1.4676 3 2 3 64.38 4.91 1.4470 5 1 1 68.94 1.51 1.3622 1 5 2 70.90 4.29 1.3291 4 3 1 71.55 2.10 1.3187 5 2 0 73.02 1.43 1.2958 5 2 1 73.12 3.42 1.2943 2 4 3 74.37 1.27 1.2756 1 2 5 74.37 3.05 1.2756 2 1 5 75.27 1.54 1.2625 3 4 2 75.94 3.28 1.2530 1 4 4 75.94 1.85 1.2530 4 1 4 76.24 2.92 1.2488 5 1 3 77.34 3.69 1.2338 2 5 2 80.05 1.06 1.1987 5 0 4 82.38 3.64 1.1707 4 3 3 82.84 1.73 1.1653 0 0 6 83.10 1.60 1.1623 2 4 4 85.86 2.44 1.1318 1 1 6 86.12 1.33 1.1291 5 1 4 86.61 1.15 1.1240 2 3 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.