Whitlockite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern for R110026 Calvo C, Gopal R American Mineralogist 60 (1975) 120-133 The crystal structure of whitlockite from the Palermo quarry _database_code_amcsd 0000445 CELL PARAMETERS: 10.3339 10.3339 37.1180 90.000 90.000 120.000 SPACE GROUP: R3c ATOM X Y Z OCCUPANCY ISO(B) Mg 0.00000 0.00000 0.00000 0.587 0.519 Fe 0.00000 0.00000 0.00000 0.413 0.519 Ca 0.27940 0.14570 0.56640 1.000 0.543 Ca 0.38710 0.17940 0.76870 1.000 0.718 Ca 0.28870 0.15450 0.67370 1.000 1.630 Ca 0.00000 0.00000 0.81250 0.095 1.500 P 0.31660 0.14260 0.86520 1.000 0.644 P 0.35010 0.15700 0.96830 1.000 0.579 P 0.00000 0.00000 0.75470 0.810 0.790 P 0.00000 0.00000 0.73440 0.190 0.158 O 0.27280 0.09100 0.82610 1.000 1.398 O 0.24560 0.23170 0.87880 1.000 1.258 O 0.27290 0.00140 0.88740 1.000 0.824 O 0.48890 0.24170 0.86980 1.000 1.006 O 0.39910 0.04750 0.95500 1.000 0.954 O 0.41580 0.40340 0.94760 1.000 1.164 O 0.17790 0.07830 0.96420 1.000 0.855 O 0.40130 0.19510 0.00800 1.000 1.169 O 0.00000 0.00000 0.79820 0.810 3.000 O -0.01920 0.13090 0.74220 0.809 0.947 O 0.00000 0.00000 0.69340 0.190 1.500 O -0.00010 0.13740 0.74990 0.191 0.947 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: 10.33803174 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.98 6.86 8.0611 0 1 2 13.75 29.68 6.4417 1 0 4 14.32 1.48 6.1863 0 0 6 17.16 42.71 5.1670 1 1 0 18.61 1.20 4.7679 1 1 3 21.57 2.38 4.1191 0 1 8 22.05 14.02 4.0306 0 2 4 25.99 36.08 3.4286 1 0 10 26.46 10.28 3.3686 2 1 1 26.79 6.96 3.3277 1 2 2 27.68 3.19 3.2233 1 1 9 28.08 63.77 3.1780 2 1 4 29.01 1.94 3.0781 1 2 5 29.95 10.48 2.9831 3 0 0 31.31 100.00 2.8569 0 2 10 32.76 30.68 2.7333 1 2 8 33.35 3.02 2.6870 0 3 6 33.35 3.65 2.6870 3 0 6 33.77 7.09 2.6540 1 1 12 34.72 84.91 2.5835 2 2 0 35.31 2.37 2.5421 0 1 14 35.50 2.96 2.5289 2 2 3 35.92 9.25 2.5001 2 1 10 36.27 5.21 2.4766 1 3 1 37.51 1.70 2.3978 1 3 4 37.65 1.24 2.3889 1 2 11 37.73 6.33 2.3839 2 2 6 39.51 2.20 2.2810 2 0 14 40.16 7.24 2.2457 1 0 16 40.42 2.79 2.2318 1 1 15 40.62 1.46 2.2213 0 4 2 41.23 1.30 2.1894 2 2 9 41.52 6.36 2.1750 4 0 4 42.08 3.19 2.1472 0 3 12 42.08 9.32 2.1472 3 0 12 43.36 3.66 2.0867 1 2 14 43.88 2.47 2.0633 1 3 10 43.91 2.25 2.0621 0 0 18 43.96 1.03 2.0595 0 2 16 44.18 2.58 2.0500 3 2 1 44.39 5.83 2.0407 2 3 2 44.98 12.43 2.0153 0 4 8 45.23 5.08 2.0047 3 2 4 45.76 6.98 1.9828 2 2 12 45.86 1.16 1.9789 2 3 5 46.50 1.31 1.9529 4 1 0 47.11 1.31 1.9290 1 4 3 47.45 26.84 1.9162 4 0 10 47.47 1.82 1.9152 1 1 18 48.49 15.70 1.8775 2 3 8 48.91 7.19 1.8623 1 4 6 48.91 6.36 1.8623 4 1 6 50.20 3.56 1.8172 0 1 20 50.82 10.35 1.7966 3 2 10 51.28 4.35 1.7816 5 0 2 51.80 2.48 1.7650 4 1 9 52.04 12.20 1.7575 0 5 4 52.15 1.01 1.7540 2 3 11 53.18 2.14 1.7223 3 3 0 53.45 40.72 1.7143 2 0 20 54.06 1.45 1.6963 0 3 18 54.06 5.23 1.6963 3 0 18 54.11 2.05 1.6949 1 3 16 54.99 4.69 1.6699 5 0 8 55.20 4.54 1.6639 2 4 4 55.66 2.66 1.6513 4 1 12 56.71 3.29 1.6233 2 3 14 57.13 1.91 1.6122 0 5 10 57.20 3.54 1.6104 4 0 16 58.03 2.12 1.5893 3 3 9 58.05 1.04 1.5890 4 2 8 58.26 2.52 1.5838 5 1 4 60.12 12.70 1.5390 2 4 10 60.19 9.61 1.5375 3 2 16 61.01 3.62 1.5188 1 5 8 61.41 2.33 1.5098 2 1 22 61.64 1.44 1.5048 3 3 12 62.24 4.26 1.4916 6 0 0 64.08 4.80 1.4531 4 3 4 65.09 1.14 1.4331 5 2 0 65.33 4.82 1.4284 0 4 20 65.87 1.63 1.4180 1 4 18 66.69 5.05 1.4025 3 4 8 67.04 2.93 1.3961 2 5 6 67.04 5.47 1.3961 5 2 6 68.10 2.12 1.3768 2 3 20 68.32 1.14 1.3730 0 3 24 68.62 1.12 1.3677 4 3 10 68.84 1.30 1.3639 1 6 1 71.77 1.26 1.3153 1 2 26 72.01 1.43 1.3113 1 0 28 72.51 1.19 1.3035 3 2 22 72.72 1.18 1.3003 2 5 12 72.72 1.17 1.3003 5 2 12 73.28 3.70 1.2917 4 4 0 73.63 1.04 1.2865 3 4 14 74.22 1.82 1.2777 3 5 1 74.37 2.11 1.2755 5 3 2 76.15 6.52 1.2501 4 2 20 76.70 1.09 1.2425 4 3 16 76.79 1.41 1.2412 5 1 19 77.01 1.43 1.2383 2 6 2 77.08 1.97 1.2373 0 0 30 77.43 1.52 1.2326 5 3 8 77.62 3.18 1.2301 6 2 4 78.97 1.50 1.2124 4 1 24 80.60 1.16 1.1920 4 4 12 81.14 2.21 1.1854 7 1 0 81.84 1.55 1.1770 6 2 10 81.85 1.94 1.1768 2 5 18 81.90 1.50 1.1763 1 6 16 82.25 3.14 1.1721 2 3 26 84.84 1.56 1.1429 3 0 30 85.17 1.14 1.1393 7 1 9 87.02 3.85 1.1197 7 0 16 87.38 2.12 1.1161 5 0 26 87.40 6.19 1.1159 2 2 30 87.61 2.08 1.1137 3 2 28 88.29 1.15 1.1069 1 7 12 88.29 1.38 1.1069 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.