Fairfieldite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070630 Herwig S, Hawthorne F C The Canadian Mineralogist 44 (2006) 1181-1196 The topology of hydrogen bonding in brandtite, collinsite and fairfieldite Locality: Foote mine, North Carolina, USA CELL PARAMETERS: 5.7880 6.5580 5.4950 102.410 108.530 90.250 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.60100 0.23370 0.33290 1.000 0.719 Mn 0.00000 0.00000 0.00000 0.730 0.750 Mg 0.00000 0.00000 0.00000 0.010 0.750 Fe 0.00000 0.00000 0.00000 0.230 0.750 P 0.24520 0.23240 0.64750 1.000 0.553 O 0.24510 0.06930 0.39610 1.000 0.876 O 0.30500 0.11790 0.87810 1.000 0.797 O 0.00210 0.32710 0.61450 1.000 0.837 O 0.45450 0.39940 0.69570 1.000 0.790 O -0.15290 0.29990 0.06740 1.000 0.940 H -0.27700 0.34600 -0.07100 1.000 4.106 H -0.07200 0.43200 0.18100 1.000 4.264 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 5 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 8.957045076 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.87 62.71 6.3850 0 1 0 17.48 7.86 5.0727 0 0 1 19.60 8.38 4.5291 -1 0 1 19.71 7.94 4.5036 0 -1 1 20.53 25.59 4.3256 -1 1 0 22.21 1.15 4.0022 1 1 0 22.44 8.30 3.9626 -1 -1 1 24.78 11.93 3.5927 0 1 1 25.64 11.39 3.4737 -1 1 1 27.61 100.00 3.2310 1 0 1 27.95 24.72 3.1925 0 2 0 28.47 3.89 3.1351 1 -1 1 29.46 41.30 3.0316 0 -2 1 31.31 39.04 2.8567 -1 2 0 31.69 26.82 2.8233 -2 0 1 31.98 14.17 2.7986 -1 -2 1 33.39 24.43 2.6832 1 1 1 33.75 34.24 2.6555 -1 0 2 33.86 14.94 2.6475 -1 -1 2 34.13 64.44 2.6272 -2 -1 1 34.96 9.25 2.5666 0 -1 2 35.54 8.46 2.5258 1 -2 1 36.52 5.25 2.4607 0 2 1 36.62 33.49 2.4540 -1 2 1 36.74 4.49 2.4459 2 1 0 39.27 11.27 2.2940 -1 1 2 39.55 10.97 2.2788 -1 -2 2 39.81 2.96 2.2645 -2 0 2 40.37 12.63 2.2341 -2 -1 2 41.18 2.45 2.1919 0 1 2 41.72 6.04 2.1649 -2 -2 1 41.76 7.46 2.1628 -2 2 0 42.35 1.20 2.1343 2 0 1 42.47 3.16 2.1283 0 3 0 42.50 1.17 2.1272 2 -1 1 43.17 17.26 2.0954 1 -1 2 43.50 3.96 2.0803 1 2 1 43.77 2.05 2.0682 -2 2 1 43.98 5.87 2.0589 1 0 2 44.25 1.97 2.0467 -2 1 2 44.45 20.09 2.0383 -1 3 0 44.45 14.45 2.0382 -1 -3 1 45.80 8.36 1.9813 -2 -2 2 46.37 6.43 1.9581 1 -3 1 46.96 6.55 1.9348 2 1 1 47.01 1.37 1.9329 1 3 0 47.11 11.80 1.9292 1 -2 2 47.37 12.37 1.9191 2 -2 1 48.81 2.14 1.8657 -1 2 2 49.20 1.08 1.8521 -1 -3 2 49.21 1.17 1.8516 0 -3 2 49.43 11.25 1.8439 -3 1 1 49.90 1.90 1.8277 -1 -1 3 50.01 2.79 1.8237 3 0 0 50.12 4.93 1.8201 0 3 1 50.83 15.56 1.7963 0 2 2 50.99 1.94 1.7911 -3 1 0 51.28 4.05 1.7817 -3 0 2 52.65 6.57 1.7384 -2 -3 1 52.70 4.77 1.7369 -2 2 2 53.02 13.07 1.7273 -1 -2 3 53.31 18.54 1.7183 3 1 0 54.25 17.25 1.6909 0 0 3 54.62 7.65 1.6802 -3 1 2 54.95 3.46 1.6708 -2 -3 2 55.23 5.12 1.6632 -2 3 1 55.38 3.03 1.6590 0 -2 3 55.42 1.33 1.6580 2 2 1 55.59 1.21 1.6532 -3 -2 1 55.79 6.08 1.6477 -3 2 1 56.12 2.45 1.6389 1 3 1 56.24 1.39 1.6355 -2 -2 3 56.33 1.83 1.6332 -1 1 3 56.86 9.68 1.6193 2 3 0 57.00 2.98 1.6155 2 0 2 57.76 4.13 1.5963 0 4 0 58.31 2.09 1.5825 1 2 2 58.37 4.12 1.5810 -2 1 3 58.93 4.42 1.5674 3 -1 1 59.17 1.30 1.5615 3 0 1 59.47 3.79 1.5543 1 -4 1 59.95 1.45 1.5429 -1 -3 3 60.40 2.85 1.5326 3 2 0 61.01 2.39 1.5186 -1 3 2 61.08 1.89 1.5171 -3 -1 3 61.48 9.02 1.5083 -1 -4 2 61.70 4.45 1.5033 -3 2 2 61.80 1.38 1.5012 0 -3 3 61.88 2.96 1.4993 2 1 2 62.52 2.80 1.4856 3 -2 1 63.10 2.63 1.4733 0 3 2 63.29 2.04 1.4693 -2 -3 3 64.64 3.95 1.4419 -3 3 0 65.04 2.12 1.4341 -1 2 3 65.44 2.78 1.4261 -3 -3 2 65.50 9.58 1.4250 2 -3 2 65.88 1.36 1.4177 -2 -4 1 66.06 4.58 1.4143 -4 1 1 66.58 2.72 1.4045 -2 2 3 66.64 2.24 1.4034 -4 -1 1 66.77 1.56 1.4010 2 3 1 67.26 4.39 1.3919 -4 -1 2 68.56 1.33 1.3687 -1 -1 4 68.62 1.32 1.3678 4 0 0 68.89 4.04 1.3629 -2 4 1 69.09 1.99 1.3594 -4 1 0 69.34 4.29 1.3553 -2 -1 4 70.08 3.47 1.3427 1 3 2 70.14 1.86 1.3417 -1 -2 4 70.65 4.33 1.3333 1 4 1 70.99 3.72 1.3277 -2 0 4 71.42 1.63 1.3209 -3 -3 3 71.42 4.84 1.3209 0 -4 3 73.10 1.57 1.2945 -4 2 0 73.84 2.31 1.2833 0 -2 4 74.76 1.42 1.2699 2 -2 3 74.87 1.22 1.2682 0 0 4 75.24 4.39 1.2629 2 -4 2 75.38 2.49 1.2609 -1 4 2 75.92 3.81 1.2533 -1 -5 2 76.57 1.47 1.2442 -2 -3 4 76.92 1.01 1.2395 -4 1 3 80.43 1.34 1.1940 4 -2 1 80.46 1.86 1.1936 -2 5 0 80.63 1.18 1.1916 2 4 1 80.86 2.27 1.1888 -3 1 4 81.24 3.49 1.1841 -2 -5 1 81.39 1.47 1.1823 2 3 2 81.99 3.10 1.1752 4 1 1 82.10 1.45 1.1739 1 -2 4 83.49 2.62 1.1579 -3 3 3 83.72 2.24 1.1553 1 0 4 83.77 3.21 1.1547 -4 -3 3 83.88 1.82 1.1534 0 -5 3 83.99 3.97 1.1522 -4 3 2 86.46 1.74 1.1255 -5 -1 1 86.65 1.59 1.1236 4 -3 1 87.32 2.56 1.1167 1 5 1 88.83 1.41 1.1016 -3 2 4 89.38 2.48 1.0962 -5 0 3 89.41 1.32 1.0959 0 2 4 89.55 1.63 1.0946 1 1 4 89.59 1.26 1.0942 5 0 0 89.73 1.37 1.0929 -5 1 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.