Davidite-(La) Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070698 Gatehouse B M, Grey I E, Kelly P R American Mineralogist 64 (1979) 1010-1017 The crystal structure of davidite CELL PARAMETERS: 9.2220 9.2220 9.2220 68.488 68.488 68.488 SPACE GROUP: R-3 ATOM X Y Z OCCUPANCY ISO(B) La 0.00000 0.00000 0.00000 0.540 1.170 Ca 0.00000 0.00000 0.00000 0.200 1.170 Sr 0.00000 0.00000 0.00000 0.090 1.170 La 0.50000 0.50000 0.50000 0.370 0.530 U 0.50000 0.50000 0.50000 0.330 0.530 Y 0.50000 0.50000 0.50000 0.300 0.530 Fe 0.30900 0.30900 0.30900 0.790 0.470 Mg 0.30900 0.30900 0.30900 0.120 0.470 Fe 0.34740 0.12690 0.01840 0.762 0.510 Ti 0.34740 0.12690 0.01840 0.112 0.510 Cr 0.34740 0.12690 0.01840 0.035 0.510 Ti 0.30860 0.72180 0.14480 1.000 0.340 Ti 0.47490 0.07750 0.64440 1.000 0.300 O 0.29990 0.63000 0.37650 1.000 0.540 O 0.14860 0.23470 0.93910 1.000 0.490 O 0.91920 0.45740 0.30250 1.000 0.430 O 0.14460 0.51370 0.98970 1.000 0.550 O 0.38910 0.48690 0.13450 1.000 0.520 O 0.71310 0.24040 0.06880 1.000 0.480 O 0.21340 0.21340 0.21340 1.000 0.590 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 7 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 20.30605661 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.70 4.65 8.2650 1 0 0 12.63 2.15 7.0099 1 1 1 12.96 7.01 6.8323 1 1 0 17.09 11.23 5.1894 0 -1 1 21.30 15.87 4.1709 2 0 1 21.30 9.12 4.1709 2 1 0 21.50 13.17 4.1325 2 0 0 23.35 1.96 3.8095 2 2 1 25.41 3.44 3.5050 2 2 2 26.08 74.41 3.4161 2 2 0 26.58 7.91 3.3538 0 -1 2 26.58 1.35 3.3538 -1 0 2 27.59 11.44 3.2327 1 -1 2 27.59 1.11 3.2327 2 -1 1 29.08 61.59 3.0709 3 1 1 29.82 36.77 2.9961 1 -2 1 30.78 56.67 2.9045 3 1 2 30.78 43.33 2.9045 3 2 1 31.35 58.63 2.8534 3 0 1 31.35 3.00 2.8534 3 1 0 31.40 1.92 2.8493 3 2 2 32.50 6.58 2.7550 2 -1 2 32.50 6.81 2.7550 3 0 0 33.92 2.72 2.6428 3 0 2 33.92 33.71 2.6428 3 2 0 34.57 11.21 2.5947 0 -2 2 35.96 1.11 2.4976 3 3 1 36.29 44.89 2.4756 2 -2 1 36.94 3.30 2.4333 3 -1 1 36.94 3.03 2.4333 1 -1 3 37.06 19.13 2.4257 0 -1 3 37.06 1.48 2.4257 -1 0 3 38.53 3.37 2.3366 3 3 3 39.57 1.01 2.2774 3 3 0 40.03 33.93 2.2525 3 -1 2 40.03 21.40 2.2525 2 -1 3 40.07 2.46 2.2505 4 1 2 42.14 9.54 2.1445 4 0 1 42.14 24.83 2.1445 4 1 0 43.53 4.21 2.0790 4 3 1 43.81 1.48 2.0663 4 0 0 44.23 5.20 2.0477 4 3 3 44.79 3.53 2.0235 1 -2 3 46.29 4.17 1.9614 2 -3 1 46.29 8.21 1.9614 1 -3 2 47.35 13.64 1.9197 4 -1 1 47.35 2.37 1.9197 1 -1 4 47.39 10.99 1.9184 4 0 3 47.75 5.19 1.9048 4 4 2 48.18 1.36 1.8889 2 -2 3 48.69 1.12 1.8700 4 4 3 49.21 15.17 1.8515 2 -1 4 50.45 45.41 1.8089 5 2 1 51.08 10.95 1.7881 5 3 2 51.08 1.84 1.7881 5 2 3 52.20 4.10 1.7525 4 4 4 53.54 12.40 1.7116 3 -1 4 53.54 10.98 1.7116 5 0 1 53.54 4.07 1.7116 5 1 0 53.54 2.18 1.7116 4 -1 3 53.90 5.34 1.7010 3 -2 3 53.93 1.48 1.7001 5 0 2 54.17 3.79 1.6931 1 -3 3 55.12 1.15 1.6661 5 4 2 55.33 2.68 1.6604 5 3 4 55.33 1.96 1.6604 5 4 3 55.60 9.78 1.6530 5 0 0 56.97 6.22 1.6164 4 -2 2 56.97 1.32 1.6164 2 -2 4 57.23 1.20 1.6096 -2 -1 4 57.32 52.16 1.6074 5 1 4 57.78 1.59 1.5956 3 -3 2 58.61 1.99 1.5750 5 -1 1 58.61 4.63 1.5750 1 -1 5 59.60 5.47 1.5512 5 -1 2 59.60 4.57 1.5512 2 -1 5 59.94 5.43 1.5432 0 -1 5 60.28 3.28 1.5354 6 2 2 61.08 21.29 1.5170 6 3 2 61.53 1.72 1.5071 4 -2 3 61.94 2.20 1.4980 2 -4 2 63.15 2.22 1.4723 6 3 1 63.15 1.33 1.4723 6 1 3 63.50 2.64 1.4650 -1 -1 5 63.58 3.11 1.4633 4 -3 1 63.72 1.50 1.4605 6 4 3 63.72 2.48 1.4605 6 3 4 64.77 4.84 1.4393 3 -4 1 64.77 49.93 1.4393 1 -4 3 65.52 4.46 1.4247 6 4 4 65.63 7.15 1.4225 1 -2 5 66.30 1.04 1.4099 4 -3 2 67.14 4.88 1.3941 5 -2 2 68.06 6.32 1.3775 4 -2 4 68.06 5.90 1.3775 6 0 0 68.27 3.60 1.3738 6 5 3 69.24 3.14 1.3570 6 2 5 69.24 1.09 1.3570 6 5 2 69.44 4.64 1.3535 6 4 5 69.44 1.16 1.3535 6 5 4 71.38 2.99 1.3214 6 4 0 72.30 2.00 1.3068 7 2 3 72.30 2.07 1.3068 6 5 1 73.62 1.45 1.2866 7 3 4 73.62 1.23 1.2866 7 4 3 74.03 1.09 1.2805 7 1 2 75.34 2.14 1.2615 6 6 4 76.35 1.39 1.2474 -1 -1 6 76.57 3.66 1.2443 -1 -3 5 77.04 1.64 1.2378 4 -4 2 77.77 2.72 1.2281 4 -3 4 77.94 3.82 1.2258 7 4 5 77.97 1.39 1.2255 7 0 2 77.97 1.13 1.2255 6 -1 4 77.97 1.38 1.2255 4 -1 6 78.64 2.15 1.2167 2 -2 6 78.64 1.64 1.2167 6 -2 2 78.83 2.88 1.2141 7 5 2 78.93 1.00 1.2128 -2 0 6 78.93 2.37 1.2128 0 -2 6 79.23 1.55 1.2090 7 3 0 79.23 1.62 1.2090 7 0 3 80.34 1.21 1.1951 5 -3 3 82.31 1.00 1.1714 7 1 5 82.58 4.42 1.1683 6 6 6 83.07 1.94 1.1627 6 3 7 84.07 1.34 1.1513 1 -1 7 84.34 2.64 1.1483 6 -1 5 85.05 1.10 1.1406 6 2 7 85.22 1.12 1.1387 6 6 0 86.30 1.60 1.1273 -1 0 7 86.30 1.63 1.1273 4 -3 5 86.39 5.36 1.1263 6 -2 4 86.59 1.66 1.1242 6 -3 1 86.59 2.14 1.1242 1 -3 6 87.75 1.89 1.1122 7 5 0 87.98 2.16 1.1100 6 -3 2 89.12 2.21 1.0987 4 -4 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.