Metatorbernite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070683 Locock A J, Burns P C The Canadian Mineralogist 41 (2003) 489-502 Crystal structures and synthesis of the copper-dominant members of the autunite and meta-autunite groups: Torbernite, zeunerite, metatorbernite and metazeunerite CELL PARAMETERS: 6.9550 6.9550 17.2570 90.000 90.000 90.000 ALTERNATE SETTING FOR SPACE GROUP: P4/n ATOM X Y Z OCCUPANCY ISO(B) U 0.25000 0.25000 0.05170 1.000 0.869 U 0.25000 0.25000 0.55130 1.000 0.711 Cu 0.25000 0.25000 0.31120 0.883 1.263 P 0.25000 0.75000 0.00000 1.000 0.790 P 0.25000 0.75000 0.50000 1.000 0.790 O 0.25000 0.25000 0.44900 1.000 1.500 O 0.25000 0.25000 -0.05030 1.000 1.658 O 0.25000 0.25000 0.65390 1.000 1.895 O 0.25000 0.25000 0.15640 1.000 1.816 O 0.28730 0.92330 0.05220 1.000 1.263 O 0.20550 0.92210 0.55190 1.000 1.421 O 0.52660 0.28340 0.31040 1.000 2.369 O 0.34560 0.51530 -0.19170 1.000 2.448 H 0.36300 0.59100 -0.14700 1.000 3.948 H 0.58100 0.38400 0.34000 1.000 3.948 H 0.56800 0.37400 0.27300 1.000 3.948 H 0.22400 0.45300 -0.18600 1.000 3.948 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 6 +/- 15 MAX. ABS. INTENSITY / VOLUME**2: 71.99937689 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 5.12 1.26 17.2570 0 0 1 10.25 95.04 8.6285 0 0 2 13.73 4.42 6.4508 1 0 1 16.37 42.84 5.4149 1 0 2 18.04 65.44 4.9179 1 1 0 20.59 6.44 4.3142 0 0 4 20.79 26.35 4.2727 1 1 2 24.28 100.00 3.6662 1 0 4 25.62 63.91 3.4775 2 0 0 27.66 47.55 3.2254 2 0 2 29.17 3.33 3.0610 2 1 1 30.55 13.00 2.9261 2 1 2 30.55 11.34 2.9261 1 2 2 33.09 4.96 2.7075 2 0 4 33.72 15.70 2.6579 1 0 6 35.58 12.04 2.5230 2 1 4 35.58 14.88 2.5230 1 2 4 36.18 2.98 2.4827 1 1 6 36.54 14.82 2.4590 2 2 0 38.05 17.24 2.3648 2 2 2 40.28 7.07 2.2389 3 0 2 41.04 13.28 2.1994 3 1 0 41.04 15.38 2.1994 1 3 0 41.88 8.06 2.1571 0 0 8 42.31 1.84 2.1363 2 2 4 42.41 7.13 2.1312 3 1 2 42.41 6.07 2.1312 1 3 2 42.82 8.72 2.1117 2 1 6 42.82 8.01 2.1117 1 2 6 43.95 5.39 2.0603 1 0 8 44.08 1.25 2.0543 3 1 3 44.36 23.46 2.0422 3 0 4 45.94 13.63 1.9754 1 1 8 48.35 3.83 1.8825 3 2 2 48.35 3.31 1.8825 2 3 2 49.74 8.02 1.8331 2 0 8 50.57 7.61 1.8050 3 0 6 51.56 2.04 1.7726 2 1 8 51.56 2.20 1.7726 1 2 8 51.92 9.13 1.7610 3 2 4 51.92 9.98 1.7610 2 3 4 52.37 1.36 1.7471 3 1 6 52.37 1.10 1.7471 1 3 6 52.64 8.98 1.7387 4 0 0 53.07 1.84 1.7257 0 0 10 53.78 5.22 1.7045 4 0 2 55.51 1.42 1.6555 1 4 2 55.51 1.35 1.6555 4 1 2 56.10 5.67 1.6393 3 3 0 56.51 7.39 1.6284 1 1 10 56.77 2.98 1.6216 2 2 8 57.20 3.35 1.6105 3 3 2 57.53 4.54 1.6020 3 2 6 57.53 3.97 1.6020 2 3 6 58.44 2.59 1.5792 3 0 8 58.77 5.98 1.5710 1 4 4 58.77 6.11 1.5710 4 1 4 59.43 5.10 1.5552 2 4 0 59.43 5.19 1.5552 4 2 0 59.83 4.92 1.5458 2 0 10 60.08 7.74 1.5400 3 1 8 60.08 8.70 1.5400 1 3 8 60.49 3.12 1.5305 2 4 2 60.49 3.24 1.5305 4 2 2 63.99 2.05 1.4551 1 4 6 63.99 1.98 1.4551 4 1 6 64.84 1.42 1.4379 3 2 8 64.84 1.47 1.4379 2 3 8 66.15 3.06 1.4126 2 2 10 66.38 3.23 1.4083 1 0 12 67.91 2.48 1.3803 1 1 12 68.30 1.08 1.3733 4 3 2 68.30 1.17 1.3733 5 0 2 68.30 1.05 1.3733 3 4 2 68.83 1.82 1.3640 5 1 0 68.83 1.53 1.3640 1 5 0 69.20 4.99 1.3577 3 1 10 69.20 4.58 1.3577 1 3 10 69.43 3.23 1.3537 4 0 8 69.81 1.05 1.3473 5 1 2 69.81 1.33 1.3473 1 5 2 70.92 1.36 1.3289 2 0 12 71.23 3.52 1.3239 4 3 4 71.23 2.60 1.3239 5 0 4 71.23 3.51 1.3239 3 4 4 72.40 1.41 1.3053 1 2 12 72.40 1.22 1.3053 2 1 12 72.41 4.87 1.3052 3 3 8 75.34 2.02 1.2615 2 4 8 75.34 2.06 1.2615 4 2 8 76.00 1.70 1.2522 4 3 6 76.00 1.68 1.2522 3 4 6 76.00 1.75 1.2522 5 0 6 77.08 2.14 1.2373 2 5 4 77.08 2.25 1.2373 5 2 4 77.66 2.02 1.2295 4 4 0 78.01 1.70 1.2248 4 0 10 78.22 2.17 1.2221 3 0 12 78.60 1.71 1.2172 4 4 2 78.86 1.59 1.2137 1 0 14 79.66 2.03 1.2036 1 3 12 79.66 1.90 1.2036 3 1 12 80.53 1.22 1.1928 3 5 0 80.53 1.17 1.1928 5 3 0 80.88 3.29 1.1885 3 3 10 81.74 1.25 1.1782 2 5 6 81.74 1.18 1.1782 5 2 6 83.37 1.81 1.1592 6 0 0 83.72 1.24 1.1553 2 4 10 83.72 1.27 1.1553 4 2 10 83.93 1.37 1.1529 2 3 12 83.93 1.27 1.1529 3 2 12 83.93 2.25 1.1529 5 1 8 83.93 1.96 1.1529 1 5 8 84.29 1.91 1.1488 6 0 2 84.56 1.35 1.1459 2 1 14 84.56 1.24 1.1459 1 2 14 88.46 1.78 1.1052 1 6 4 88.46 2.09 1.1052 6 1 4 89.02 1.59 1.0997 6 2 0 89.02 1.67 1.0997 2 6 0 89.57 1.12 1.0944 4 1 12 89.57 1.08 1.0944 1 4 12 89.94 1.50 1.0909 6 2 2 89.94 1.43 1.0909 2 6 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.