Hydroxylapatite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130713 Wilson R M, Elliot J C, Dowker S E P American Mineralogist 84 (1999) 1406-1414 Rietveld refinement of the crystallographic structure of human dental enamel apatites Sample: H6G, synthetic _database_code_amcsd 0002282 CELL PARAMETERS: 9.4378 9.4378 6.9109 90.000 90.000 120.000 SPACE GROUP: P6_3/m ATOM X Y Z OCCUPANCY ISO(B) Ca 0.66667 0.33333 0.00210 1.000 1.300 Ca 0.24780 0.99170 0.25000 1.000 1.300 P 0.39950 0.36910 0.25000 1.000 0.500 O 0.33190 0.48620 0.25000 1.000 1.000 O 0.58060 0.46140 0.25000 1.000 1.000 O 0.34370 0.25930 0.06970 1.000 1.000 OH 0.00000 0.00000 0.19060 0.500 1.000 H 0.00000 0.00000 0.06080 0.500 1.000 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: 14.33311045 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.82 15.42 8.1734 1 0 0 16.80 4.59 5.2773 1 0 1 18.80 2.66 4.7189 1 1 0 21.75 4.47 4.0867 2 0 0 22.82 6.46 3.8971 1 1 1 25.32 1.55 3.5177 2 0 1 25.78 34.45 3.4555 0 0 2 28.04 6.68 3.1827 1 0 2 28.90 15.65 3.0892 2 1 0 31.73 69.34 2.8203 2 1 1 31.73 30.66 2.8203 1 2 1 32.11 49.05 2.7879 1 1 2 32.87 62.99 2.7245 3 0 0 33.98 23.46 2.6386 2 0 2 35.41 3.74 2.5346 3 0 1 39.11 3.17 2.3031 2 1 2 39.11 1.29 2.3031 1 2 2 39.76 17.80 2.2669 1 3 0 39.76 4.26 2.2669 3 1 0 40.39 1.08 2.2329 2 2 1 41.94 5.33 2.1540 1 3 1 41.94 1.25 2.1540 3 1 1 42.24 1.11 2.1394 3 0 2 43.73 4.56 2.0701 1 1 3 45.18 3.31 2.0068 2 0 3 46.61 28.44 1.9485 2 2 2 48.00 7.02 1.8954 1 3 2 48.00 5.26 1.8954 3 1 2 48.55 4.09 1.8751 2 3 0 49.35 24.22 1.8467 2 1 3 49.35 8.80 1.8467 1 2 3 50.43 6.92 1.8097 2 3 1 50.43 8.95 1.8097 3 2 1 51.22 5.78 1.7836 1 4 0 51.22 4.93 1.7836 4 1 0 51.98 1.25 1.7591 3 0 3 51.99 10.58 1.7588 4 0 2 53.00 14.49 1.7277 0 0 4 54.27 1.27 1.6904 1 0 4 55.78 6.14 1.6481 3 2 2 57.00 1.73 1.6158 1 3 3 57.00 3.08 1.6158 3 1 3 57.97 1.79 1.5908 5 0 1 59.88 4.73 1.5446 2 4 0 60.35 2.97 1.5337 3 3 1 61.49 1.74 1.5079 2 1 4 61.49 2.65 1.5079 1 2 4 61.52 2.34 1.5074 2 4 1 62.89 8.04 1.4777 5 0 2 63.36 1.30 1.4680 5 1 0 63.79 7.06 1.4591 3 0 4 64.03 5.17 1.4542 3 2 3 64.94 7.26 1.4359 5 1 1 65.16 1.03 1.4316 3 3 2 69.58 1.05 1.3511 1 5 2 69.58 1.27 1.3511 5 1 2 71.53 3.93 1.3190 4 3 1 72.18 2.74 1.3088 5 2 0 73.67 1.13 1.2859 5 2 1 73.87 4.05 1.2829 2 4 3 74.71 1.11 1.2706 2 3 4 74.94 1.04 1.2673 6 0 2 75.33 3.03 1.2617 2 1 5 75.33 1.57 1.2617 1 2 5 75.99 2.49 1.2523 3 4 2 76.41 1.08 1.2464 6 1 0 76.81 1.48 1.2410 4 1 4 76.81 2.95 1.2410 1 4 4 77.03 4.39 1.2380 5 1 3 78.08 5.31 1.2239 2 5 2 83.24 3.68 1.1607 4 3 3 84.03 1.55 1.1518 0 0 6 84.05 2.50 1.1515 2 4 4 84.05 1.55 1.1515 4 2 4 87.10 4.10 1.1190 1 1 6 87.12 2.28 1.1187 5 1 4 87.72 1.03 1.1126 3 2 5 87.72 1.26 1.1126 2 3 5 88.36 1.03 1.1062 3 5 2 88.36 1.29 1.1062 7 0 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.