Ulrichite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070748 Kolitsch U, Giester G Mineralogical Magazine 65 (2001) 717-724 Revision of the crystal structure of ulrichite, CaCu2+(UO2)(PO4)2*4(H2O) Locality: Lake Boga, near Swan Hill, Victoria, Australia CELL PARAMETERS: 12.7640 6.9880 13.0110 90.000 91.840 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Ca 0.16590 -0.02040 0.75890 1.000 1.255 Cu 0.00000 0.50000 0.50000 1.000 1.524 Cu 0.50000 0.50000 0.00000 1.000 1.958 U 0.31584 -0.52226 0.74637 1.000 1.200 P 0.07610 -0.51350 0.74810 1.000 1.326 P 0.59480 -0.51210 0.77350 1.000 1.500 O 0.15320 -0.34690 0.74750 1.000 1.500 O 0.85160 -0.18850 0.74640 1.000 1.342 O 0.00110 -0.51240 0.65310 1.000 1.342 O 0.00280 0.49250 0.83950 1.000 1.263 O 0.65710 -0.69400 0.76070 1.000 2.132 O 0.48870 -0.52590 0.71850 1.000 2.132 O 0.65960 -0.35310 0.72600 1.000 1.974 O 0.58590 -0.46700 0.88890 1.000 2.763 Wa 0.03740 -0.76510 0.50030 1.000 2.053 Wa 0.19030 -0.10700 0.94630 1.000 3.474 Wa 0.49380 -0.78500 0.98260 1.000 3.632 O 0.32600 -0.51060 0.88510 1.000 0.947 Wa 0.20330 -0.01000 0.57180 1.000 2.763 O 0.30760 -0.54500 0.60530 1.000 1.342 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 11 +/- 6 +/- 11 MAX. ABS. INTENSITY / VOLUME**2: 40.88589487 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 6.93 18.54 12.7574 1 0 0 13.62 99.49 6.5021 0 0 2 13.88 2.95 6.3787 2 0 0 14.45 1.07 6.1288 1 1 0 15.09 8.44 5.8699 -1 0 2 15.49 2.12 5.7193 1 0 2 15.89 100.00 5.5772 -1 1 1 16.08 12.43 5.5113 1 1 1 19.18 20.74 4.6283 -2 0 2 19.75 1.13 4.4946 -1 1 2 19.81 33.81 4.4821 2 0 2 19.89 18.49 4.4635 -2 1 1 20.20 16.20 4.3962 2 1 1 20.89 16.89 4.2525 3 0 0 24.64 11.13 3.6125 -3 0 2 24.98 9.31 3.5651 -1 1 3 25.35 32.85 3.5136 1 1 3 25.39 13.26 3.5077 3 0 2 25.49 54.67 3.4940 0 2 0 25.64 10.13 3.4742 3 1 1 26.41 4.50 3.3743 0 2 1 26.45 2.27 3.3699 1 2 0 27.43 45.69 3.2511 0 0 4 27.63 4.86 3.2283 -2 1 3 28.11 1.23 3.1749 -1 0 4 28.31 2.41 3.1529 2 1 3 29.01 26.91 3.0778 0 2 2 29.14 2.68 3.0644 2 2 0 29.76 3.43 3.0024 -1 2 2 30.06 1.48 2.9725 2 2 1 30.82 1.77 2.9014 4 1 0 30.83 6.25 2.9005 -4 0 2 31.28 1.19 2.8596 2 0 4 31.39 38.36 2.8496 -4 1 1 31.64 7.15 2.8278 4 0 2 31.70 4.96 2.8226 -3 1 3 31.80 31.01 2.8144 4 1 1 32.10 2.53 2.7886 -2 2 2 32.49 5.20 2.7556 2 2 2 33.19 11.83 2.6996 3 2 0 34.17 1.21 2.6237 -3 0 4 35.17 2.46 2.5515 5 0 0 35.28 1.96 2.5436 3 0 4 35.75 6.85 2.5115 -3 2 2 36.29 7.77 2.4755 3 2 2 36.77 10.66 2.4444 -4 1 3 37.35 6.68 2.4076 -1 1 5 37.45 4.83 2.4015 -5 0 2 37.78 1.60 2.3810 1 1 5 37.80 12.16 2.3801 0 2 4 37.81 7.37 2.3793 4 1 3 38.31 1.14 2.3497 -1 2 4 38.31 2.75 2.3496 5 0 2 38.40 1.73 2.3445 5 1 1 38.64 1.08 2.3299 1 2 4 39.17 4.90 2.3001 -2 1 5 39.91 10.14 2.2589 -1 3 1 39.99 2.68 2.2544 2 1 5 40.77 2.76 2.2130 2 2 4 41.26 2.58 2.1880 2 3 0 41.67 6.07 2.1674 0 0 6 41.79 5.13 2.1616 -2 3 1 41.88 1.44 2.1573 1 3 2 41.95 6.13 2.1538 2 3 1 42.52 9.69 2.1262 6 0 0 42.55 2.72 2.1248 -5 1 3 43.12 1.45 2.0980 -3 2 4 43.34 1.09 2.0878 3 1 5 43.37 1.04 2.0863 0 2 5 43.67 4.47 2.0725 -2 0 6 43.94 1.86 2.0606 5 2 0 44.03 2.59 2.0564 3 2 4 44.40 1.29 2.0404 -6 0 2 44.43 2.64 2.0392 -5 0 4 44.58 7.93 2.0324 2 0 6 44.85 5.66 2.0210 1 3 3 44.89 2.59 2.0192 -6 1 1 45.03 3.30 2.0134 3 3 1 45.30 1.04 2.0020 6 0 2 45.34 4.86 2.0004 6 1 1 45.85 4.50 1.9791 -5 2 2 45.91 2.39 1.9766 5 0 4 46.19 9.40 1.9654 -4 1 5 46.27 3.62 1.9620 -2 3 3 46.58 2.89 1.9498 5 2 2 46.71 2.69 1.9447 2 3 3 47.63 7.92 1.9091 4 1 5 48.39 1.85 1.8811 4 3 0 48.78 10.31 1.8667 -4 3 1 49.00 2.17 1.8591 -3 3 3 49.06 10.08 1.8567 4 3 1 49.49 5.55 1.8418 0 2 6 49.83 1.28 1.8300 -1 2 6 50.12 1.71 1.8201 6 1 3 50.12 2.50 1.8200 -4 0 6 50.23 4.42 1.8164 6 2 0 50.23 1.35 1.8162 -4 3 2 50.53 3.37 1.8062 -6 0 4 50.78 1.13 1.7979 4 3 2 51.16 1.49 1.7855 -1 1 7 51.25 2.02 1.7825 -2 2 6 51.63 5.65 1.7703 1 1 7 51.92 2.31 1.7612 -5 2 4 52.06 4.70 1.7568 2 2 6 52.12 5.94 1.7548 -7 1 1 52.15 2.50 1.7539 6 0 4 52.37 6.24 1.7470 0 4 0 52.52 2.05 1.7424 -2 1 7 52.59 1.66 1.7403 7 1 1 52.67 6.11 1.7377 -4 3 3 52.88 1.98 1.7314 0 4 1 53.12 3.18 1.7243 -1 3 5 53.25 2.28 1.7204 5 2 4 53.47 4.11 1.7138 4 3 3 53.69 1.35 1.7072 -3 2 6 54.38 2.14 1.6872 0 4 2 54.51 2.75 1.6835 -2 3 5 54.68 1.22 1.6787 -5 0 6 54.86 1.48 1.6735 3 2 6 55.15 1.45 1.6653 2 3 5 56.29 1.72 1.6344 -2 4 2 56.54 1.95 1.6277 2 4 2 56.59 1.04 1.6263 5 0 6 56.62 4.94 1.6255 0 0 8 56.98 3.66 1.6161 7 1 3 56.99 2.09 1.6159 3 4 0 57.43 1.79 1.6045 -6 2 4 57.82 1.07 1.5947 8 0 0 58.18 4.44 1.5857 -4 1 7 58.45 2.46 1.5789 6 1 5 58.70 1.09 1.5727 -3 4 2 58.92 1.05 1.5675 6 2 4 59.07 1.09 1.5638 3 4 2 59.21 2.10 1.5604 -8 0 2 59.90 3.97 1.5442 4 1 7 60.13 4.05 1.5389 0 4 4 60.16 3.93 1.5381 -4 3 5 60.19 1.61 1.5374 8 0 2 61.26 1.57 1.5131 -5 2 6 61.37 3.46 1.5107 4 3 5 61.75 1.10 1.5024 3 0 8 62.30 1.81 1.4902 -5 1 7 62.73 1.67 1.4811 -7 1 5 63.05 1.51 1.4744 5 2 6 63.08 3.54 1.4738 0 2 8 64.20 1.53 1.4507 8 2 0 64.79 2.03 1.4390 1 3 7 65.21 2.98 1.4306 -7 3 1 65.51 2.73 1.4248 -8 2 2 65.56 1.35 1.4239 -2 3 7 66.22 2.31 1.4112 -1 1 9 66.44 2.29 1.4072 8 2 2 66.54 1.18 1.4053 -3 2 8 67.91 1.42 1.3802 3 2 8 68.10 1.43 1.3768 9 1 1 69.50 1.71 1.3524 7 3 3 69.57 1.38 1.3513 6 1 7 69.66 1.35 1.3498 6 4 0 70.53 1.67 1.3352 -9 1 3 70.58 2.73 1.3345 -4 3 7 71.17 1.82 1.3248 2 4 6 72.13 2.27 1.3095 4 3 7 72.18 2.01 1.3088 -4 1 9 72.44 1.43 1.3046 -8 0 6 73.22 1.00 1.2926 -5 2 8 74.16 1.16 1.2786 4 1 9 74.37 1.35 1.2755 -4 5 1 74.59 1.11 1.2723 4 5 1 74.73 1.13 1.2703 -7 3 5 75.08 1.47 1.2652 8 0 6 75.47 1.65 1.2596 7 1 7 77.97 1.27 1.2254 -1 3 9 78.21 1.94 1.2222 -8 2 6 79.18 1.12 1.2096 9 1 5 80.08 1.15 1.1984 10 2 0 80.75 1.85 1.1901 0 4 8 80.79 2.17 1.1896 8 2 6 82.97 1.14 1.1638 -8 4 2 83.30 1.06 1.1600 0 6 1 83.61 1.33 1.1565 -4 3 9 83.82 1.05 1.1541 8 4 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.