Whitlockite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070653 Calvo C, Gopal R American Mineralogist 60 (1975) 120-133 The crystal structure of whitlockite from the Palermo quarry CELL PARAMETERS: 10.3360 10.3360 37.0540 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: 10.33658386 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.98 6.87 8.0598 0 1 2 13.76 29.72 6.4370 1 0 4 14.34 1.48 6.1757 0 0 6 17.16 42.85 5.1680 1 1 0 18.61 1.20 4.7675 1 1 3 21.60 2.38 4.1137 0 1 8 22.06 14.06 4.0299 0 2 4 26.03 36.03 3.4237 1 0 10 26.45 10.31 3.3692 2 1 1 26.79 6.98 3.3282 1 2 2 27.70 3.19 3.2202 1 1 9 28.08 63.95 3.1779 2 1 4 29.01 1.95 3.0777 1 2 5 29.95 10.52 2.9837 3 0 0 31.34 100.00 2.8542 0 2 10 32.78 30.72 2.7320 1 2 8 33.35 3.03 2.6866 0 3 6 33.35 3.66 2.6866 3 0 6 33.82 7.08 2.6507 1 1 12 34.72 85.20 2.5840 2 2 0 35.36 2.36 2.5381 0 1 14 35.49 2.97 2.5292 2 2 3 35.94 9.26 2.4985 2 1 10 36.27 5.22 2.4771 1 3 1 37.51 1.71 2.3980 1 3 4 37.68 1.24 2.3871 1 2 11 37.74 6.35 2.3837 2 2 6 39.56 2.20 2.2782 2 0 14 40.22 7.22 2.2421 1 0 16 40.47 2.78 2.2287 1 1 15 40.61 1.47 2.2217 0 4 2 41.25 1.30 2.1886 2 2 9 41.51 6.38 2.1752 4 0 4 42.11 3.20 2.1457 0 3 12 42.11 9.32 2.1457 3 0 12 43.41 3.66 2.0846 1 2 14 43.90 2.47 2.0625 1 3 10 43.99 2.24 2.0586 0 0 18 44.03 1.02 2.0568 0 2 16 44.17 2.59 2.0504 3 2 1 44.38 5.85 2.0411 2 3 2 44.99 12.46 2.0150 0 4 8 45.23 5.10 2.0049 3 2 4 45.79 6.98 1.9817 2 2 12 45.85 1.16 1.9790 2 3 5 46.49 1.32 1.9533 4 1 0 47.10 1.31 1.9293 1 4 3 47.46 26.88 1.9156 4 0 10 47.55 1.81 1.9124 1 1 18 48.49 15.73 1.8773 2 3 8 48.91 7.21 1.8624 1 4 6 48.91 6.37 1.8624 4 1 6 50.29 3.54 1.8142 0 1 20 50.83 10.36 1.7962 3 2 10 51.27 4.37 1.7819 5 0 2 51.80 2.48 1.7648 4 1 9 52.03 12.24 1.7577 0 5 4 52.17 1.01 1.7534 2 3 11 53.17 2.15 1.7227 3 3 0 53.53 40.60 1.7118 2 0 20 54.13 1.44 1.6944 0 3 18 54.13 5.22 1.6944 3 0 18 54.16 2.05 1.6935 1 3 16 54.99 4.70 1.6699 5 0 8 55.20 4.55 1.6641 2 4 4 55.68 2.66 1.6508 4 1 12 56.74 3.29 1.6225 2 3 14 57.14 1.91 1.6120 0 5 10 57.25 3.54 1.6093 4 0 16 58.04 2.12 1.5892 3 3 9 58.05 1.05 1.5890 4 2 8 58.25 2.53 1.5840 5 1 4 60.13 12.73 1.5388 2 4 10 60.23 9.62 1.5365 3 2 16 61.01 3.63 1.5188 1 5 8 61.50 2.33 1.5078 2 1 22 61.65 1.45 1.5044 3 3 12 62.23 4.27 1.4919 6 0 0 64.07 4.82 1.4534 4 3 4 65.07 1.15 1.4333 5 2 0 65.40 4.82 1.4271 0 4 20 65.92 1.63 1.4169 1 4 18 66.69 5.06 1.4025 3 4 8 67.03 2.94 1.3962 2 5 6 67.03 5.48 1.3962 5 2 6 68.17 2.12 1.3756 2 3 20 68.42 1.14 1.3712 0 3 24 68.62 1.13 1.3677 4 3 10 68.82 1.30 1.3641 1 6 1 71.88 1.25 1.3134 1 2 26 72.16 1.42 1.3091 1 0 28 72.59 1.19 1.3023 3 2 22 72.74 1.18 1.3001 2 5 12 72.74 1.17 1.3001 5 2 12 73.27 3.71 1.2920 4 4 0 73.65 1.04 1.2861 3 4 14 74.20 1.83 1.2780 3 5 1 74.36 2.11 1.2757 5 3 2 76.21 6.52 1.2492 4 2 20 76.73 1.09 1.2420 4 3 16 76.84 1.41 1.2405 5 1 19 76.99 1.44 1.2385 2 6 2 77.24 1.97 1.2351 0 0 30 77.43 1.52 1.2326 5 3 8 77.60 3.19 1.2303 6 2 4 79.06 1.50 1.2112 4 1 24 80.60 1.16 1.1919 4 4 12 81.12 2.22 1.1856 7 1 0 81.84 1.55 1.1770 6 2 10 81.90 1.94 1.1763 2 5 18 81.92 1.51 1.1760 1 6 16 82.36 3.13 1.1708 2 3 26 84.99 1.55 1.1412 3 0 30 85.16 1.14 1.1393 7 1 9 87.05 3.86 1.1194 7 0 16 87.48 2.12 1.1150 5 0 26 87.54 6.18 1.1144 2 2 30 87.74 2.08 1.1124 3 2 28 88.29 1.16 1.1068 1 7 12 88.29 1.38 1.1068 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.