Cerite-(Ce) Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130614 Moore P B, Shen J American Mineralogist 68 (1983) 996-1003 Cerite, RE9(Fe3+,Mg)(SiO4)6(SiO3OH)(OH)3: Its crystal structure and relation to whitlockite Note: Thermal parameters have been changed to match symmetry constraints, It is likely that the structure was refined wrong to begin with. _database_code_amcsd 0000921 CELL PARAMETERS: 10.8620 10.8620 38.3460 90.000 90.000 120.000 SPACE GROUP: R3c ATOM X Y Z OCCUPANCY ISO(B) Ce 0.25520 0.13180 0.06830 0.940 1.072 Ce 0.14350 0.26210 0.43290 0.890 1.391 Ce 0.25920 0.13570 0.17620 0.879 1.512 Si 0.31640 0.14710 0.36410 1.000 1.063 Si 0.14990 0.32550 0.13760 1.000 1.047 Si 0.00000 0.00000 0.25240 0.862 0.861 Mg 0.00000 0.00000 0.00000 1.000 1.011 Ca 0.00000 0.00000 0.34440 0.169 2.187 O 0.26530 0.09070 0.32320 1.000 4.075 O 0.27640 0.00340 0.38710 1.000 1.253 O 0.25780 0.24780 0.37960 1.000 2.158 O 0.08570 0.17850 0.03340 1.000 1.583 O 0.24150 0.26450 0.11770 1.000 1.692 O -0.01400 0.26400 0.12360 1.000 1.437 O 0.16820 0.07430 0.46550 1.000 1.321 O 0.13960 0.28240 0.17880 1.000 1.164 O 0.16020 0.03920 0.23980 1.000 2.467 OH 0.00000 0.00000 0.29670 0.866 2.027 OH 0.00000 0.00000 0.06380 0.097 1.390 OH 0.00000 0.00000 0.09000 1.000 1.074 OH 0.00000 0.00000 0.16330 0.936 1.142 OH 0.00000 0.00000 0.40900 1.000 1.995 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 35 MAX. ABS. INTENSITY / VOLUME**2: 39.90855329 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.48 21.55 8.4451 0 1 2 13.19 12.23 6.7142 1 0 4 13.86 12.79 6.3910 0 0 6 16.32 17.43 5.4310 1 1 0 17.74 1.48 4.9985 1 1 3 19.43 27.60 4.5679 2 0 2 20.80 26.89 4.2708 0 1 8 21.04 3.47 4.2225 0 2 4 25.08 28.58 3.5509 1 0 10 25.48 63.08 3.4958 1 2 2 26.55 6.71 3.3571 2 0 8 26.74 37.96 3.3335 2 1 4 27.92 7.47 3.1955 0 0 12 28.47 36.42 3.1356 3 0 0 30.07 100.00 2.9720 0 2 10 31.32 36.74 2.8556 1 2 8 31.79 10.26 2.8150 0 3 6 31.79 22.90 2.8150 3 0 6 32.51 1.19 2.7541 1 1 12 32.99 42.65 2.7155 2 2 0 33.74 1.26 2.6562 2 2 3 34.40 26.39 2.6072 2 1 10 34.46 1.49 2.6030 1 3 1 34.70 7.11 2.5851 3 1 2 35.67 4.98 2.5174 1 3 4 38.02 4.26 2.3669 2 0 14 38.57 1.10 2.3342 0 4 2 38.77 8.39 2.3224 1 0 16 39.32 2.15 2.2915 3 1 8 39.45 3.34 2.2840 4 0 4 40.30 24.59 2.2381 3 0 12 40.30 3.09 2.2381 0 3 12 41.62 2.15 2.1698 1 2 14 41.88 7.88 2.1570 1 3 10 41.93 1.31 2.1547 3 2 1 42.14 10.03 2.1445 2 3 2 42.33 6.45 2.1354 0 2 16 42.43 2.88 2.1303 0 0 18 42.83 8.33 2.1113 0 4 8 42.96 8.22 2.1054 3 2 4 43.75 8.89 2.0693 2 2 12 44.12 1.08 2.0527 4 1 0 45.23 7.36 2.0047 4 0 10 45.65 4.30 1.9873 2 1 16 46.13 44.15 1.9678 2 3 8 46.46 5.29 1.9544 1 4 6 46.46 6.71 1.9544 4 1 6 48.40 11.11 1.8807 3 2 10 48.45 6.64 1.8787 0 1 20 48.63 17.51 1.8724 5 0 2 49.27 2.07 1.8493 4 1 9 49.36 9.28 1.8461 0 5 4 50.41 15.26 1.8103 3 3 0 51.47 23.50 1.7755 2 0 20 51.89 13.44 1.7621 3 0 18 51.89 13.91 1.7621 0 3 18 52.23 8.65 1.7513 5 0 8 52.54 2.00 1.7418 3 3 6 53.02 2.65 1.7271 4 1 12 53.46 1.34 1.7138 1 0 22 54.10 4.17 1.6951 2 3 14 54.31 7.71 1.6890 0 5 10 54.52 2.46 1.6830 1 5 2 55.10 5.22 1.6668 4 2 8 56.29 1.56 1.6344 0 2 22 57.46 13.52 1.6037 3 2 16 57.87 4.76 1.5934 1 5 8 58.61 6.41 1.5751 3 3 12 59.82 4.79 1.5461 5 1 10 60.02 1.45 1.5415 3 4 2 60.66 1.90 1.5267 4 3 4 60.84 1.80 1.5226 0 6 6 61.57 4.39 1.5063 5 2 0 62.50 2.45 1.4860 0 4 20 62.79 1.26 1.4799 0 5 16 62.87 1.54 1.4782 4 1 18 62.87 3.52 1.4782 1 4 18 63.18 2.48 1.4718 3 4 8 63.45 4.71 1.4661 5 2 6 63.45 1.73 1.4661 2 5 6 65.03 2.38 1.4342 4 3 10 65.08 7.70 1.4333 2 3 20 65.36 1.05 1.4278 2 4 16 65.58 2.23 1.4236 0 3 24 66.42 1.18 1.4075 0 6 12 66.43 1.74 1.4073 2 0 26 67.87 2.69 1.3809 5 1 16 67.95 2.15 1.3795 3 3 18 68.09 1.15 1.3771 2 2 24 68.92 2.72 1.3625 5 2 12 68.93 2.49 1.3623 1 2 26 69.30 1.92 1.3560 3 2 22 69.34 1.47 1.3552 1 0 28 70.21 4.83 1.3405 5 3 2 72.65 6.53 1.3015 2 6 2 73.14 2.04 1.2939 0 7 8 73.14 4.42 1.2939 5 3 8 73.23 2.62 1.2926 6 2 4 74.19 1.50 1.2782 0 0 30 74.20 3.20 1.2780 2 1 28 74.87 8.27 1.2682 3 5 10 74.92 3.87 1.2676 1 5 20 75.26 3.42 1.2627 6 0 18 75.54 1.15 1.2587 2 6 8 76.18 1.20 1.2496 4 4 12 76.45 4.90 1.2460 7 1 0 77.25 1.61 1.2350 6 2 10 77.63 2.33 1.2299 5 2 18 77.63 4.92 1.2299 2 5 18 78.56 1.85 1.2177 2 3 26 78.91 1.01 1.2131 5 1 22 79.43 1.22 1.2064 5 3 14 81.28 2.58 1.1836 0 3 30 82.25 2.21 1.1721 3 5 16 82.25 1.93 1.1721 7 0 16 83.23 1.62 1.1608 1 7 12 83.23 1.11 1.1608 7 1 12 83.24 3.21 1.1607 5 0 26 83.61 1.71 1.1565 2 2 30 83.63 6.29 1.1563 3 2 28 84.92 3.05 1.1420 8 0 8 88.26 3.09 1.1072 0 5 28 88.94 4.88 1.1004 5 3 20 89.32 1.23 1.0967 0 2 34 89.40 1.43 1.0960 2 5 24 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.