Merrillite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R150063 Hughes J M, Jolliff B L, Rakovan J American Mineralogist 93 (2008) 1300-1305 The crystal chemistry of whitlockite and merrillite and the dehydrogenation of whitlockite to merrillite Locality: synthetic Note: Formed through dehydrogenation of synthetic whitlockite by heating at 1050 degrees C for 24 hours _database_code_amcsd 0004626 CELL PARAMETERS: 10.3444 10.3444 37.0182 90.000 90.000 120.000 SPACE GROUP: R3c ATOM X Y Z OCCUPANCY ISO(B) Ca 0.27347 0.14232 0.56805 1.000 0.789 Ca 0.38364 0.17687 0.76923 1.000 0.855 Ca 0.27226 0.14701 0.67506 1.000 1.564 Ca 0.00000 0.00000 0.81260 0.443 1.161 Mg 0.00000 0.00000 0.00000 0.935 0.679 Fe 0.00000 0.00000 0.00000 0.065 0.679 P 0.31343 0.13900 0.86563 1.000 0.745 P 0.34384 0.15160 0.96931 1.000 0.661 O 0.26151 0.08320 0.82711 1.000 1.658 O 0.24269 0.22849 0.87966 1.000 1.437 O 0.27624 -0.00043 0.88827 1.000 0.900 O 0.48536 0.24023 0.86822 1.000 1.169 O 0.39666 0.04391 0.95679 1.000 1.105 O 0.41985 0.30068 0.94937 1.000 1.287 O 0.17435 0.07693 0.96245 1.000 0.884 O 0.37816 0.18167 0.00954 1.000 1.026 P 0.00000 0.00000 0.73451 0.964 0.726 O 0.00000 0.00000 0.69336 1.000 1.334 O -0.00408 0.13809 0.74822 1.000 1.769 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 33 MAX. ABS. INTENSITY / VOLUME**2: 11.75557929 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.97 9.46 8.0637 0 1 2 13.76 19.38 6.4367 1 0 4 14.36 3.92 6.1697 0 0 6 17.14 28.63 5.1722 1 1 0 20.40 7.59 4.3536 2 0 2 22.05 8.78 4.0318 0 2 4 26.04 25.94 3.4212 1 0 10 26.43 3.61 3.3719 2 1 1 26.77 8.83 3.3307 1 2 2 27.71 3.60 3.2193 1 1 9 27.72 2.39 3.2184 2 0 8 28.06 47.96 3.1798 2 1 4 29.92 13.40 2.9862 3 0 0 31.35 100.00 2.8535 0 2 10 32.77 18.13 2.7326 1 2 8 33.33 4.34 2.6879 0 3 6 33.33 3.55 2.6879 3 0 6 33.83 4.59 2.6494 1 1 12 34.69 64.27 2.5861 2 2 0 35.39 4.66 2.5360 0 1 14 35.47 5.93 2.5311 2 2 3 35.94 13.25 2.4985 2 1 10 36.24 3.46 2.4791 1 3 1 37.48 1.70 2.3997 1 3 4 37.69 1.80 2.3869 1 2 11 37.72 6.04 2.3851 2 2 6 38.21 4.50 2.3555 3 1 5 39.58 1.16 2.2770 2 0 14 40.26 7.48 2.2401 1 0 16 40.50 2.72 2.2273 1 1 15 40.57 1.51 2.2234 0 4 2 41.43 1.20 2.1793 2 1 13 41.48 11.03 2.1768 4 0 4 42.12 1.51 2.1456 0 3 12 42.12 13.01 2.1456 3 0 12 43.42 1.82 2.0840 1 2 14 43.89 3.16 2.0630 1 3 10 44.03 2.05 2.0566 0 0 18 44.05 1.20 2.0556 0 2 16 44.13 2.28 2.0521 3 2 1 44.35 4.39 2.0427 2 3 2 44.97 6.91 2.0159 0 4 8 45.19 4.26 2.0063 3 2 4 45.37 1.16 1.9989 3 1 11 45.78 3.63 1.9818 2 2 12 47.06 1.62 1.9308 1 4 3 47.45 21.36 1.9162 4 0 10 48.46 16.73 1.8783 2 3 8 48.87 7.23 1.8636 1 4 6 48.87 6.37 1.8636 4 1 6 50.34 4.43 1.8126 0 1 20 50.81 5.67 1.7969 3 2 10 51.23 5.36 1.7834 5 0 2 51.78 3.59 1.7656 4 1 9 51.99 7.57 1.7590 0 5 4 53.12 2.51 1.7241 3 3 0 53.57 26.24 1.7106 2 0 20 54.15 1.74 1.6938 0 3 18 54.15 4.75 1.6938 3 0 18 54.17 1.94 1.6932 1 3 16 54.32 1.25 1.6887 2 1 19 54.96 4.90 1.6708 5 0 8 55.15 1.60 1.6654 2 4 4 55.66 1.33 1.6513 1 4 12 55.66 1.47 1.6513 4 1 12 56.68 1.65 1.6241 1 2 20 56.73 2.96 1.6227 2 3 14 57.11 1.49 1.6127 0 5 10 57.25 1.87 1.6092 4 0 16 58.00 2.49 1.5900 3 3 9 58.01 3.49 1.5899 4 2 8 58.20 2.09 1.5852 5 1 4 60.10 7.18 1.5396 2 4 10 60.23 7.49 1.5365 3 2 16 60.96 2.53 1.5197 1 5 8 61.54 3.23 1.5068 2 1 22 61.63 1.27 1.5050 3 3 12 62.17 3.07 1.4931 6 0 0 64.02 3.78 1.4545 4 3 4 65.01 1.71 1.4345 5 2 0 65.41 2.34 1.4267 0 4 20 65.92 1.65 1.4169 1 4 18 66.64 3.04 1.4034 3 4 8 66.97 1.46 1.3972 2 5 6 66.97 3.53 1.3972 5 2 6 68.18 4.17 1.3754 2 3 20 68.76 1.26 1.3652 1 6 1 71.18 1.62 1.3247 2 2 24 71.39 1.09 1.3212 3 3 18 71.94 1.75 1.3125 1 2 26 72.69 1.26 1.3007 5 2 12 73.20 2.88 1.2931 4 4 0 74.13 2.43 1.2790 3 5 1 74.29 2.48 1.2767 5 3 2 76.21 4.00 1.2492 4 2 20 76.71 1.14 1.2424 4 3 16 76.84 1.21 1.2406 5 1 19 76.92 2.70 1.2395 2 6 2 77.33 1.47 1.2339 0 0 30 77.36 1.29 1.2335 5 3 8 77.53 1.56 1.2313 6 2 4 79.29 1.23 1.2082 6 0 18 80.55 1.89 1.1925 4 4 12 81.04 2.04 1.1866 7 1 0 81.87 2.27 1.1766 2 5 18 82.40 1.08 1.1704 2 3 26 83.05 1.01 1.1629 5 1 22 87.01 3.05 1.1199 7 0 16 87.51 2.43 1.1147 5 0 26 87.61 5.72 1.1137 2 2 30 87.79 1.64 1.1119 3 2 28 88.23 1.32 1.1075 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.