Metatorbernite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120014 Calos N J, Kennard C H L Zeitschrift fur Kristallographie 211 (1996) 701-702 Crystal structure of copper bis(uranyl phosphate) octahydrate (metatobernite), Cu(UO2PO4)2*8(H2O) Locality: Sonora, Mexico _database_code_amcsd 0011066 CELL PARAMETERS: 6.9610 6.9610 8.6410 90.000 90.000 90.000 ALTERNATE SETTING FOR SPACE GROUP: P4/nmm ATOM X Y Z OCCUPANCY ISO(B) Cu 0.25000 0.25000 -0.39000 0.500 2.106 U 0.25000 0.25000 0.10500 1.000 0.921 P 0.25000 0.75000 0.00000 1.000 0.947 O 0.25000 0.25000 -0.10400 1.000 1.579 O 0.25000 0.25000 0.31500 1.000 1.579 Wa 0.25000 -0.08100 0.10800 1.000 3.395 O 0.52700 0.25000 -0.38800 1.000 7.106 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 6 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 80.26986825 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.24 100.00 8.6410 0 0 1 16.35 44.10 5.4208 1 0 1 18.02 53.76 4.9222 1 1 0 20.56 6.71 4.3205 0 0 2 20.77 17.64 4.2770 1 1 1 24.25 92.77 3.6709 1 0 2 25.59 67.93 3.4805 2 0 0 27.63 38.55 3.2284 2 0 1 30.52 18.57 2.9288 2 1 1 33.05 4.66 2.7104 2 0 2 33.67 13.35 2.6615 1 0 3 35.54 22.05 2.5257 2 1 2 36.13 2.94 2.4860 1 1 3 36.51 11.35 2.4611 2 2 0 38.02 14.11 2.3670 2 2 1 40.24 7.32 2.2409 3 0 1 41.00 25.26 2.2013 3 1 0 41.82 7.68 2.1602 0 0 4 42.26 1.38 2.1385 2 2 2 42.37 11.08 2.1331 3 1 1 42.77 11.79 2.1142 2 1 3 43.88 5.04 2.0632 1 0 4 44.31 26.53 2.0442 3 0 2 45.87 11.71 1.9781 1 1 4 48.30 7.31 1.8842 3 2 1 49.67 8.85 1.8354 2 0 4 50.51 6.73 1.8069 3 0 3 51.49 3.48 1.7748 2 1 4 51.87 16.51 1.7627 3 2 2 52.31 3.01 1.7490 3 1 3 52.59 9.27 1.7402 4 0 0 52.99 1.78 1.7282 0 0 5 53.73 4.43 1.7060 4 0 1 55.45 2.38 1.6570 4 1 1 56.05 6.40 1.6407 3 3 0 56.43 5.68 1.6306 1 1 5 56.70 2.63 1.6235 2 2 4 57.14 3.21 1.6119 3 3 1 57.46 7.44 1.6037 3 2 3 58.36 2.56 1.5811 3 0 4 58.71 8.68 1.5725 4 1 2 59.38 7.39 1.5565 4 2 0 59.74 3.97 1.5479 2 0 5 60.00 14.94 1.5418 3 1 4 60.43 5.25 1.5319 4 2 1 63.91 2.97 1.4565 4 1 3 64.76 2.42 1.4395 3 2 4 66.06 2.30 1.4143 2 2 5 66.27 2.90 1.4103 1 0 6 67.80 2.04 1.3822 1 1 6 68.23 1.05 1.3745 5 0 1 68.23 1.95 1.3745 4 3 1 68.76 2.67 1.3652 5 1 0 69.10 7.80 1.3593 3 1 5 69.34 3.25 1.3552 4 0 4 69.74 1.69 1.3484 5 1 1 70.80 1.20 1.3307 2 0 6 70.84 1.48 1.3302 4 1 4 71.15 3.13 1.3251 5 0 2 71.15 6.91 1.3251 4 3 2 72.29 2.55 1.3071 2 1 6 72.32 5.04 1.3066 3 3 4 74.18 1.35 1.2784 5 2 1 75.25 3.01 1.2629 4 2 4 75.91 2.73 1.2535 4 3 3 75.91 1.44 1.2535 5 0 3 77.00 3.06 1.2384 5 2 2 77.58 1.76 1.2305 4 4 0 77.90 1.48 1.2263 4 0 5 78.10 2.18 1.2236 3 0 6 78.52 1.12 1.2183 4 4 1 78.73 1.39 1.2155 1 0 7 79.54 3.19 1.2052 3 1 6 80.45 2.34 1.1938 5 3 0 80.77 2.93 1.1899 3 3 5 81.37 1.53 1.1826 5 3 1 81.64 1.95 1.1793 5 2 3 82.41 1.19 1.1702 4 3 4 83.29 1.98 1.1602 6 0 0 83.60 2.02 1.1566 4 2 5 83.80 2.42 1.1544 3 2 6 83.83 3.60 1.1540 5 1 4 84.20 1.62 1.1498 6 0 1 84.42 1.92 1.1475 2 1 7 85.62 1.18 1.1345 6 1 1 88.36 3.19 1.1062 6 1 2 88.92 2.54 1.1006 6 2 0 89.43 1.72 1.0957 4 1 6 89.84 2.40 1.0918 6 2 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.