Fluorellestadite Diffraction data computed using the structute from the paper listed below, along with the cell parameters refined from single crystal data for R060769 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 CELL PARAMETERS: 9.4417 9.4417 6.9396 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: 13.67962916 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.82 7.82 8.1768 1 0 0 16.76 2.73 5.2910 1 0 1 18.80 1.79 4.7209 1 1 0 21.74 5.88 4.0884 2 0 0 22.78 8.23 3.9033 1 1 1 25.28 1.87 3.5225 2 0 1 25.67 40.28 3.4698 0 0 2 27.93 11.86 3.1941 1 0 2 28.89 1.29 3.0905 1 2 0 28.89 14.20 3.0905 2 1 0 31.69 29.60 2.8232 1 2 1 31.69 70.40 2.8232 2 1 1 32.01 39.65 2.7959 1 1 2 32.86 57.62 2.7256 3 0 0 33.88 25.61 2.6455 2 0 2 35.38 4.44 2.5369 3 0 1 39.03 4.86 2.3078 2 1 2 39.75 17.38 2.2678 1 3 0 39.75 5.02 2.2678 3 1 0 40.36 3.88 2.2347 2 2 1 41.91 3.65 2.1556 1 3 1 41.91 2.51 2.1556 3 1 1 43.57 4.00 2.0772 1 1 3 44.31 1.50 2.0442 4 0 0 45.03 3.82 2.0133 2 0 3 46.53 25.30 1.9517 2 2 2 47.92 6.65 1.8983 1 3 2 47.92 4.27 1.8983 3 1 2 48.53 2.85 1.8759 2 3 0 49.20 23.89 1.8519 2 1 3 49.20 9.84 1.8519 1 2 3 50.39 6.85 1.8109 2 3 1 50.39 7.65 1.8109 3 2 1 51.20 6.61 1.7843 1 4 0 51.20 4.82 1.7843 4 1 0 51.84 1.18 1.7637 3 0 3 51.92 11.21 1.7613 4 0 2 52.76 15.06 1.7349 0 0 4 55.70 7.16 1.6502 3 2 2 56.86 1.44 1.6194 1 3 3 56.86 1.53 1.6194 3 1 3 57.94 1.78 1.5918 5 0 1 59.85 4.30 1.5453 2 4 0 60.31 4.00 1.5347 3 3 1 61.27 1.91 1.5128 1 2 4 61.48 2.06 1.5083 2 4 1 62.82 9.91 1.4793 5 0 2 63.57 6.56 1.4636 3 0 4 63.89 5.44 1.4570 3 2 3 64.90 4.87 1.4368 5 1 1 69.50 1.50 1.3524 1 5 2 71.49 4.25 1.3197 4 3 1 72.14 2.07 1.3093 5 2 0 73.62 1.41 1.2866 5 2 1 73.73 3.39 1.2849 2 4 3 75.02 3.02 1.2661 2 1 5 75.02 1.26 1.2661 1 2 5 75.91 1.52 1.2535 3 4 2 76.60 1.81 1.2439 4 1 4 76.60 3.23 1.2439 1 4 4 76.89 2.90 1.2398 5 1 3 78.00 3.64 1.2250 2 5 2 80.76 1.06 1.1900 5 0 4 83.10 3.61 1.1623 4 3 3 83.60 1.71 1.1566 0 0 6 83.84 1.59 1.1539 2 4 4 86.67 2.42 1.1234 1 1 6 86.91 1.32 1.1209 5 1 4 87.41 1.14 1.1157 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.