Johnbaumite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070753 Hughes J M, Cameron M, Crowley K D American Mineralogist 75 (1990) 295-304 Crystal structures of natural ternary apatites: Solid solution in the Ca5(PO4)3X (X = F,OH,Cl) system CELL PARAMETERS: 9.6330 9.6330 6.9280 90.000 90.000 120.000 SPACE GROUP: P6_3/m ATOM X Y Z OCCUPANCY ISO(B) Ca 0.66667 0.33333 0.00180 1.000 1.011 Ca -0.00699 0.23861 0.25000 0.890 0.656 Ca -0.00180 0.27090 0.25000 0.110 0.620 P 0.36968 0.40053 0.25000 1.000 0.700 O 0.48620 0.33150 0.25000 1.000 1.126 O 0.46510 0.58840 0.25000 1.000 1.453 O 0.25970 0.34500 0.06990 1.000 1.734 F 0.00000 0.00000 0.25000 0.390 1.946 OH 0.00000 0.00000 0.20000 0.140 1.325 Cl 0.00000 0.00000 0.36800 0.082 2.767 Cl 0.00000 0.00000 0.44000 0.083 2.767 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: 14.65835565 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.60 6.52 8.3424 1 0 0 16.63 4.02 5.3298 1 0 1 21.30 3.22 4.1712 2 0 0 22.48 6.16 3.9547 1 1 1 24.92 2.17 3.5735 2 0 1 25.72 30.37 3.4640 0 0 2 27.89 6.54 3.1992 1 0 2 28.30 12.85 3.1531 1 2 0 31.16 69.48 2.8699 1 2 1 31.16 30.52 2.8699 2 1 1 31.82 45.70 2.8122 1 1 2 32.19 57.13 2.7808 3 0 0 33.63 18.95 2.6649 2 0 2 34.76 3.26 2.5807 3 0 1 38.61 2.17 2.3318 2 1 2 38.61 2.42 2.3318 1 2 2 38.92 3.84 2.3138 1 3 0 38.92 16.22 2.3138 3 1 0 39.62 2.64 2.2747 2 2 1 41.13 1.70 2.1946 1 3 1 41.13 3.75 2.1946 3 1 1 41.65 2.21 2.1685 3 0 2 43.39 1.06 2.0856 4 0 0 43.46 4.12 2.0824 1 1 3 44.86 3.23 2.0204 2 0 3 45.89 29.82 1.9773 2 2 2 47.24 4.22 1.9240 1 3 2 47.24 6.03 1.9240 3 1 2 47.51 3.52 1.9139 3 2 0 48.89 9.95 1.8631 2 1 3 48.89 21.55 1.8631 1 2 3 49.40 7.58 1.8448 2 3 1 49.40 7.58 1.8448 3 2 1 50.11 6.94 1.8205 1 4 0 50.11 7.20 1.8205 4 1 0 51.12 10.44 1.7868 4 0 2 51.43 1.07 1.7766 3 0 3 52.86 13.67 1.7320 0 0 4 54.80 5.95 1.6752 2 3 2 56.28 1.77 1.6345 1 3 3 56.28 1.51 1.6345 3 1 3 56.75 1.63 1.6221 5 0 1 58.55 3.95 1.5766 4 2 0 59.06 3.94 1.5641 3 3 1 60.20 1.72 1.5373 4 2 1 61.04 1.71 1.5181 1 2 4 61.04 2.87 1.5181 2 1 4 61.71 9.49 1.5032 5 0 2 61.93 1.09 1.4983 1 5 0 63.09 4.76 1.4736 2 3 3 63.25 6.27 1.4702 3 0 4 63.53 6.07 1.4645 1 5 1 63.91 2.02 1.4567 3 3 2 64.99 1.02 1.4349 2 4 2 68.19 1.08 1.3752 1 5 2 68.19 1.13 1.3752 5 1 2 69.92 4.09 1.3454 3 4 1 70.49 2.54 1.3359 2 5 0 71.99 1.28 1.3117 2 5 1 72.61 2.68 1.3021 4 2 3 73.38 1.11 1.2903 6 0 2 73.78 1.06 1.2842 3 2 4 74.39 2.12 1.2752 4 3 2 74.60 1.12 1.2722 1 6 0 74.85 3.57 1.2685 1 2 5 74.85 1.54 1.2685 2 1 5 75.66 3.33 1.2570 1 5 3 75.81 3.58 1.2548 4 1 4 75.81 2.08 1.2548 1 4 4 76.42 5.65 1.2464 5 2 2 81.65 3.84 1.1792 3 4 3 82.79 2.25 1.1659 4 2 4 82.79 1.61 1.1659 2 4 4 83.62 1.02 1.1563 2 5 3 83.77 1.49 1.1547 0 0 6 85.74 2.03 1.1332 1 5 4 86.72 3.25 1.1229 1 1 6 86.77 1.47 1.1223 3 2 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.