Metatorbernite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130109 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: 6.9820 6.9820 8.6790 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: 79.35069804 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.19 100.00 8.6790 0 0 1 16.29 44.03 5.4401 1 0 1 17.97 53.63 4.9370 1 1 0 20.47 6.72 4.3395 0 0 2 20.70 17.61 4.2913 1 1 1 24.15 92.87 3.6856 1 0 2 25.52 67.84 3.4910 2 0 0 27.54 38.52 3.2388 2 0 1 30.42 18.56 2.9381 2 1 1 32.93 4.66 2.7201 2 0 2 33.53 13.36 2.6727 1 0 3 35.42 22.02 2.5345 2 1 2 35.98 2.95 2.4960 1 1 3 36.40 11.33 2.4685 2 2 0 37.89 14.11 2.3743 2 2 1 40.11 7.32 2.2479 3 0 1 40.87 25.28 2.2079 3 1 0 41.62 7.73 2.1697 0 0 4 42.11 1.38 2.1456 2 2 2 42.24 11.08 2.1397 3 1 1 42.60 11.81 2.1221 2 1 3 43.69 5.07 2.0720 1 0 4 44.16 26.60 2.0510 3 0 2 45.67 11.76 1.9864 1 1 4 48.15 7.32 1.8900 3 2 1 49.46 8.90 1.8428 2 0 4 50.32 6.75 1.8134 3 0 3 51.27 3.49 1.7818 2 1 4 51.69 16.53 1.7684 3 2 2 52.11 3.02 1.7551 3 1 3 52.42 9.29 1.7455 4 0 0 52.74 1.79 1.7358 0 0 5 53.55 4.44 1.7112 4 0 1 55.27 2.38 1.6620 4 1 1 55.87 6.42 1.6457 3 3 0 56.17 5.71 1.6375 1 1 5 56.46 2.63 1.6297 2 2 4 56.95 3.22 1.6169 3 3 1 57.25 7.46 1.6092 3 2 3 58.12 2.57 1.5870 3 0 4 58.51 8.70 1.5775 4 1 2 59.18 7.40 1.5612 4 2 0 59.47 3.99 1.5543 2 0 5 59.76 15.02 1.5476 3 1 4 60.23 5.25 1.5366 4 2 1 63.67 2.97 1.4614 4 1 3 64.50 2.43 1.4447 3 2 4 65.77 2.31 1.4199 2 2 5 65.95 2.92 1.4164 1 0 6 67.47 2.05 1.3881 1 1 6 68.00 1.06 1.3787 5 0 1 68.00 1.95 1.3787 4 3 1 68.53 2.67 1.3693 5 1 0 68.80 7.84 1.3646 3 1 5 69.06 3.27 1.3600 4 0 4 69.50 1.69 1.3526 5 1 1 70.46 1.21 1.3363 2 0 6 70.55 1.49 1.3349 4 1 4 70.89 3.13 1.3293 5 0 2 70.89 6.93 1.3293 4 3 2 71.94 2.56 1.3125 2 1 6 72.02 5.07 1.3112 3 3 4 73.91 1.35 1.2823 5 2 1 74.94 3.02 1.2673 4 2 4 75.62 1.44 1.2576 5 0 3 75.62 2.73 1.2576 4 3 3 76.72 3.06 1.2423 5 2 2 77.31 1.76 1.2343 4 4 0 77.56 1.48 1.2308 4 0 5 77.73 2.20 1.2285 3 0 6 78.23 1.12 1.2220 4 4 1 78.32 1.40 1.2208 1 0 7 79.16 3.21 1.2100 3 1 6 80.16 2.34 1.1974 5 3 0 80.41 2.94 1.1943 3 3 5 81.07 1.53 1.1862 5 3 1 81.32 1.95 1.1831 5 2 3 82.07 1.19 1.1742 4 3 4 82.98 1.98 1.1637 6 0 0 83.23 2.02 1.1608 4 2 5 83.40 2.43 1.1589 3 2 6 83.48 3.61 1.1580 5 1 4 83.89 1.62 1.1533 6 0 1 83.98 1.93 1.1523 2 1 7 85.29 1.18 1.1379 6 1 1 88.01 3.19 1.1097 6 1 2 88.59 2.53 1.1040 6 2 0 89.00 1.72 1.0999 4 1 6 89.49 2.40 1.0951 6 2 1 89.58 1.31 1.0943 3 0 7 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.