Whitlockite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070654 Gopal R, Calvo C, Ito J, Sabine W K Canadian Journal of Chemistry 52 (1974) 1155-1164 Crystal structure of synthetic Mg-whitlockite, Ca18Mg2H2(PO4)14 Locality: synthetic CELL PARAMETERS: 10.3394 10.3394 37.0840 90.000 90.000 120.000 SPACE GROUP: R3c ATOM X Y Z OCCUPANCY ISO(B) Ca 0.29510 0.15800 0.67200 1.000 1.259 Ca 0.28100 0.14680 0.56480 1.000 0.658 Ca 0.38800 0.18000 0.76760 1.000 0.669 Mg 0.00000 0.00000 0.00000 1.000 0.568 P 0.00000 0.00000 0.75310 1.000 0.713 P 0.31800 0.14330 0.86410 1.000 0.511 P 0.35110 0.15780 0.96740 1.000 0.468 OH 0.00000 0.00000 0.79570 1.000 1.842 O -0.02190 0.12900 0.74070 1.000 1.070 O 0.27580 0.09100 0.82500 1.000 1.000 O 0.24770 0.23340 0.87730 1.000 0.781 O 0.27360 0.00250 0.88660 1.000 0.737 O 0.48920 0.24210 0.86850 1.000 0.719 O 0.40630 0.19800 0.00650 1.000 0.790 O 0.39940 0.04770 0.95390 1.000 0.728 O 0.41510 0.30370 0.94600 1.000 0.991 O 0.17810 0.07820 0.96430 1.000 0.702 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 34 MAX. ABS. INTENSITY / VOLUME**2: 10.95202560 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.97 9.29 8.0632 0 1 2 13.75 13.93 6.4407 1 0 4 17.15 48.55 5.1697 1 1 0 20.41 4.67 4.3520 2 0 2 21.59 1.81 4.1166 0 1 8 22.05 15.33 4.0316 0 2 4 22.42 2.63 3.9654 1 1 6 26.01 40.07 3.4262 1 0 10 26.45 3.76 3.3704 2 1 1 26.78 9.78 3.3294 1 2 2 27.69 3.06 3.2222 1 1 9 27.70 1.50 3.2203 2 0 8 28.07 57.89 3.1792 2 1 4 29.94 12.04 2.9847 3 0 0 31.32 100.00 2.8559 0 2 10 32.76 18.98 2.7334 1 2 8 33.34 5.02 2.6877 0 3 6 33.34 2.57 2.6877 3 0 6 33.79 3.72 2.6525 1 1 12 34.70 72.12 2.5849 2 2 0 35.34 3.78 2.5400 0 1 14 35.48 4.78 2.5301 2 2 3 35.92 14.57 2.4998 2 1 10 36.25 2.95 2.4779 1 3 1 37.49 3.22 2.3989 1 3 4 37.66 2.79 2.3885 1 2 11 37.72 5.26 2.3847 2 2 6 38.22 4.20 2.3549 3 1 5 40.19 6.15 2.2438 1 0 16 40.44 2.87 2.2303 1 1 15 41.40 1.36 2.1812 2 1 13 41.50 8.71 2.1760 4 0 4 42.09 4.00 2.1469 0 3 12 42.09 10.80 2.1469 3 0 12 43.38 2.44 2.0859 1 2 14 43.95 1.98 2.0602 0 0 18 43.99 1.31 2.0583 0 2 16 44.15 2.30 2.0511 3 2 1 44.37 3.26 2.0417 2 3 2 44.97 14.75 2.0158 0 4 8 45.21 3.03 2.0056 3 2 4 45.76 6.73 1.9827 2 2 12 47.09 1.58 1.9300 1 4 3 47.44 27.35 1.9165 4 0 10 47.51 2.31 1.9138 1 1 18 48.47 14.32 1.8781 2 3 8 48.89 6.19 1.8631 1 4 6 48.89 9.06 1.8631 4 1 6 50.25 3.42 1.8157 0 1 20 50.81 10.93 1.7970 3 2 10 51.25 4.51 1.7825 5 0 2 51.78 3.53 1.7655 4 1 9 52.01 9.83 1.7583 0 5 4 53.15 1.18 1.7232 3 3 0 53.49 34.72 1.7131 2 0 20 54.09 1.79 1.6955 0 3 18 54.09 3.19 1.6955 3 0 18 54.13 1.84 1.6944 1 3 16 54.25 1.17 1.6908 2 1 19 54.97 5.30 1.6705 5 0 8 55.18 4.34 1.6647 2 4 4 55.65 1.86 1.6515 4 1 12 56.71 2.67 1.6233 2 3 14 57.21 3.68 1.6102 4 0 16 58.01 2.41 1.5898 3 3 9 58.02 1.42 1.5896 4 2 8 58.22 1.69 1.5846 5 1 4 60.10 9.49 1.5395 2 4 10 60.19 6.45 1.5373 3 2 16 60.98 2.29 1.5194 1 5 8 61.45 1.97 1.5088 2 1 22 61.62 1.03 1.5051 3 3 12 62.21 3.82 1.4924 6 0 0 64.05 4.45 1.4538 4 3 4 65.05 2.22 1.4338 5 2 0 65.35 5.10 1.4280 0 4 20 65.88 1.27 1.4177 1 4 18 66.66 4.53 1.4030 3 4 8 67.00 2.45 1.3967 2 5 6 67.00 3.93 1.3967 5 2 6 67.11 1.30 1.3947 1 3 22 68.12 2.45 1.3764 2 3 20 68.36 1.10 1.3722 0 3 24 68.59 1.04 1.3682 4 3 10 68.80 1.19 1.3646 1 6 1 72.09 1.06 1.3102 1 0 28 73.24 4.60 1.2924 4 4 0 73.62 1.26 1.2867 3 4 14 74.17 2.35 1.2784 3 5 1 74.33 1.38 1.2761 5 3 2 76.16 7.95 1.2499 4 2 20 76.69 1.56 1.2426 4 3 16 76.80 1.30 1.2412 5 1 19 76.96 1.32 1.2389 2 6 2 77.17 1.96 1.2361 0 0 30 77.39 1.34 1.2331 5 3 8 77.57 3.53 1.2307 6 2 4 79.00 1.33 1.2120 4 1 24 80.56 1.45 1.1924 4 4 12 81.08 1.67 1.1860 7 1 0 81.80 1.53 1.1775 6 2 10 81.85 2.86 1.1769 2 5 18 82.30 3.84 1.1716 2 3 26 84.02 1.12 1.1519 5 3 14 84.91 1.93 1.1421 3 0 30 87.00 3.35 1.1199 7 0 16 87.42 2.03 1.1157 5 0 26 87.47 5.64 1.1152 2 2 30 87.67 2.15 1.1131 3 2 28 88.25 1.03 1.1073 7 1 12 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.