Brushite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070554 Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E Physics and Chemistry of Minerals 31 (2004) 606-624 The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 4.2 K CELL PARAMETERS: 5.8150 15.1960 6.3620 90.000 118.540 90.000 SPACE GROUP: Ia ATOM X Y Z OCCUPANCY ISO(B) Ca 0.50000 0.32740 0.25000 1.000 0.300 P -0.00940 0.32270 0.72850 1.000 0.016 O -0.00970 0.36790 -0.03510 1.000 0.316 O 0.25560 0.28190 0.82150 1.000 0.197 O -0.06500 0.39330 0.54150 1.000 0.268 O 0.77910 0.25320 0.63550 1.000 0.095 O 0.36760 0.42580 0.48610 1.000 0.316 O 0.52570 0.44640 0.01350 1.000 0.608 D -0.09790 0.33030 0.03460 1.000 1.334 D 0.38440 0.48940 0.49200 1.000 1.098 D 0.20500 0.41220 0.48620 1.000 1.255 D 0.51170 0.51070 0.01600 1.000 1.753 D 0.50070 0.43320 0.85460 1.000 1.958 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 13 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 9.866884851 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.65 100.00 7.5980 0 2 0 18.32 1.72 4.8421 1 1 0 20.68 96.25 4.2958 -1 2 1 23.42 6.28 3.7990 0 4 0 24.75 1.78 3.5969 1 3 0 28.76 4.98 3.1043 -1 1 2 29.09 72.84 3.0692 -1 4 1 31.13 43.21 2.8733 1 2 1 31.33 8.82 2.8549 -2 1 1 32.03 1.56 2.7945 0 0 2 33.33 4.12 2.6879 -1 3 2 33.56 2.88 2.6700 0 5 1 34.19 41.69 2.6227 0 2 2 34.33 5.36 2.6119 1 5 0 34.44 4.64 2.6041 -2 0 2 35.13 25.12 2.5542 2 0 0 35.44 1.06 2.5327 0 6 0 35.61 2.63 2.5211 -2 3 1 36.47 13.83 2.4634 -2 2 2 37.41 13.33 2.4036 1 4 1 39.57 4.12 2.2776 -1 6 1 41.14 20.15 2.1942 -1 5 2 42.07 2.23 2.1479 -2 4 2 42.66 15.90 2.1197 2 4 0 43.06 5.87 2.1006 -2 5 1 44.15 7.68 2.0513 1 1 2 44.71 7.82 2.0271 -1 2 3 44.79 1.68 2.0236 0 7 1 44.86 6.71 2.0206 -2 1 3 45.39 5.36 1.9979 1 7 0 45.97 2.91 1.9742 2 1 1 47.44 1.21 1.9164 1 3 2 47.83 4.35 1.9019 -3 1 2 47.89 2.31 1.8995 0 8 0 48.11 1.85 1.8913 -2 3 3 48.51 15.98 1.8766 0 6 2 49.40 7.09 1.8449 -3 2 1 49.54 12.40 1.8401 -1 4 3 50.25 10.23 1.8156 -2 6 2 50.77 13.19 1.7984 2 6 0 50.93 1.21 1.7929 -3 3 2 51.19 2.51 1.7845 -1 8 1 52.32 1.18 1.7485 0 3 3 53.91 9.89 1.7006 -3 4 1 54.20 3.00 1.6924 -3 2 3 56.83 3.14 1.6202 1 8 1 56.91 3.83 1.6181 -1 6 3 56.97 1.55 1.6163 0 9 1 57.49 1.08 1.6031 1 9 0 58.18 7.04 1.5856 -2 0 4 58.45 3.34 1.5790 -3 4 3 58.78 3.05 1.5709 0 8 2 59.56 3.60 1.5521 -2 2 4 60.31 3.83 1.5346 -2 8 2 60.77 3.88 1.5242 2 8 0 60.93 1.39 1.5205 2 2 2 61.94 1.00 1.4982 1 7 2 63.80 2.09 1.4588 -1 10 1 64.07 2.19 1.4533 -4 0 2 65.15 1.61 1.4319 -3 6 3 65.38 1.45 1.4275 -4 2 2 65.67 3.73 1.4219 3 2 1 65.78 4.56 1.4197 1 4 3 66.36 1.50 1.4086 -4 1 3 66.97 3.21 1.3972 0 0 4 67.22 1.13 1.3927 -4 1 1 68.78 5.28 1.3648 1 10 1 69.49 2.93 1.3526 3 4 1 70.01 1.12 1.3439 -3 8 1 70.01 2.09 1.3439 -2 6 4 70.18 1.19 1.3411 0 11 1 70.63 1.07 1.3336 1 11 0 71.27 4.46 1.3232 2 6 2 72.01 1.58 1.3113 0 4 4 73.97 1.95 1.2815 -3 8 3 74.26 2.84 1.2771 4 0 0 75.41 1.83 1.2605 -4 6 2 75.49 2.07 1.2594 4 2 0 75.68 1.24 1.2567 3 6 1 77.49 2.69 1.2318 -1 10 3 77.59 1.09 1.2305 -1 12 1 77.59 1.75 1.2304 -3 2 5 78.12 1.99 1.2234 0 6 4 78.59 1.08 1.2172 -2 8 4 79.55 2.65 1.2050 -1 2 5 79.80 2.54 1.2018 2 8 2 80.61 1.65 1.1918 1 8 3 80.99 2.08 1.1872 -3 10 1 81.19 1.90 1.1847 -3 4 5 83.13 1.85 1.1620 -1 4 5 83.48 3.70 1.1580 -4 6 4 83.81 1.09 1.1542 -4 -8 2 83.88 1.72 1.1534 0 12 2 84.79 3.88 1.1434 -3 10 3 85.07 1.63 1.1403 4 6 0 85.21 2.59 1.1388 -2 12 2 86.46 1.92 1.1255 0 8 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.