Urusovite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R061114 Krivovichev S V, Molchanov A V, Filatov S K Crystallography Reports 45 (2000) 723-727 Crystal structure of urusovite Cu(AlAsO5): a new type of an aluminoarsenate tetrahedral polyanion Locality: Kamchatka peninsula, Russia _database_code_amcsd 0012367 CELL PARAMETERS: 7.3140 10.2260 5.5980 90.000 99.790 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Cu 0.46180 0.14033 0.90950 1.000 0.805 Al 0.14550 0.17700 0.43550 1.000 0.632 As 0.72570 0.10839 0.42610 1.000 0.647 O 0.62310 0.04070 0.15960 1.000 1.026 O 0.90410 0.19960 0.37450 1.000 0.971 O 0.57070 0.19460 0.54700 1.000 0.869 O 0.23540 0.22230 0.73280 1.000 0.797 O 0.19840 0.01360 0.38440 1.000 1.026 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 9 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 24.74044740 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.28 98.78 7.2075 1 0 0 15.04 7.18 5.8912 1 1 0 17.34 7.04 5.1130 0 2 0 18.27 32.54 4.8551 0 1 1 20.47 76.56 4.3388 -1 1 1 23.58 1.27 3.7735 1 1 1 23.73 1.72 3.7500 0 2 1 24.70 4.65 3.6037 2 0 0 25.48 5.99 3.4962 -1 2 1 26.22 2.78 3.3989 2 1 0 28.06 68.62 3.1796 1 2 1 28.55 100.00 3.1263 -2 1 1 28.98 30.38 3.0814 1 3 0 30.34 5.37 2.9456 2 2 0 30.84 2.67 2.8998 0 3 1 32.23 24.42 2.7775 -1 3 1 32.46 15.06 2.7582 0 0 2 33.10 11.12 2.7064 2 1 1 33.65 41.14 2.6631 0 1 2 33.92 8.52 2.6431 -1 1 2 35.10 15.26 2.5565 0 4 0 36.52 46.21 2.4602 2 2 1 36.82 3.02 2.4412 1 0 2 37.32 13.25 2.4094 1 4 0 37.43 4.35 2.4025 3 0 0 38.05 9.85 2.3648 -2 3 1 38.49 3.91 2.3388 3 1 0 38.60 1.35 2.3326 -2 1 2 38.82 3.27 2.3195 0 4 1 39.27 1.83 2.2941 -3 1 1 39.97 8.61 2.2555 -1 4 1 41.53 2.92 2.1744 3 2 0 41.63 4.05 2.1694 -2 2 2 41.69 7.08 2.1666 2 3 1 42.14 10.23 2.1442 0 3 2 42.26 5.63 2.1383 -3 2 1 42.36 7.48 2.1337 -1 3 2 44.94 2.80 2.0172 -2 4 1 45.67 11.58 1.9866 -3 0 2 46.23 14.20 1.9637 3 3 0 46.32 1.83 1.9600 -2 3 2 48.56 8.64 1.8750 0 4 2 49.93 1.66 1.8265 1 5 1 50.66 2.50 1.8019 4 0 0 51.50 7.22 1.7745 4 1 0 51.52 2.25 1.7738 3 3 1 51.78 6.41 1.7655 1 4 2 52.37 3.93 1.7472 -1 2 3 52.66 2.31 1.7382 -2 1 3 52.73 7.69 1.7360 -2 5 1 52.87 3.80 1.7317 -3 4 1 52.91 1.17 1.7303 0 2 3 53.38 1.38 1.7164 -3 3 2 54.29 4.19 1.6898 1 1 3 54.77 2.65 1.6760 3 0 2 55.08 11.71 1.6674 -2 2 3 55.57 6.12 1.6539 3 1 2 55.60 3.24 1.6529 2 5 1 55.97 6.79 1.6428 0 5 2 56.01 9.00 1.6417 -4 0 2 56.15 2.05 1.6381 -1 5 2 56.66 5.54 1.6246 1 2 3 57.14 1.52 1.6121 3 4 1 57.38 2.19 1.6058 -1 6 1 57.78 1.86 1.5957 -4 3 1 57.89 2.74 1.5930 4 3 0 58.76 5.90 1.5715 1 6 1 58.87 6.10 1.5687 -3 4 2 58.91 2.84 1.5677 1 5 2 58.96 1.27 1.5665 -2 3 3 59.34 4.56 1.5573 3 5 0 59.42 1.29 1.5555 -2 5 2 59.91 1.59 1.5439 -3 5 1 60.05 3.19 1.5407 2 6 0 60.75 3.72 1.5245 -3 2 3 61.02 1.58 1.5186 2 1 3 61.67 1.02 1.5040 3 3 2 61.69 3.75 1.5036 -1 4 3 63.13 3.68 1.4728 4 4 0 63.23 13.47 1.4707 2 2 3 63.87 4.48 1.4573 3 5 1 63.90 4.33 1.4567 2 6 1 64.40 2.55 1.4466 -1 6 2 65.16 3.12 1.4317 1 7 0 66.17 1.38 1.4122 0 7 1 66.65 1.74 1.4032 4 0 2 66.74 3.31 1.4016 3 4 2 66.78 8.72 1.4008 -5 2 1 66.96 1.81 1.3975 1 6 2 67.36 1.77 1.3902 4 1 2 67.36 2.58 1.3901 3 6 0 67.84 5.58 1.3814 -4 4 2 67.89 1.77 1.3805 -3 6 1 67.97 1.32 1.3791 0 0 4 68.14 1.57 1.3761 4 4 1 68.17 5.63 1.3757 -1 5 3 68.23 1.85 1.3746 1 7 1 68.67 4.39 1.3667 0 1 4 68.77 3.90 1.3650 -5 1 2 69.43 1.35 1.3537 -4 5 1 69.53 1.44 1.3520 4 5 0 70.56 3.05 1.3347 -2 7 1 70.93 1.37 1.3287 5 1 1 71.89 3.30 1.3134 1 5 3 72.90 4.66 1.2976 4 3 2 72.98 1.03 1.2963 3 5 2 72.99 3.90 1.2963 5 2 1 73.07 1.07 1.2949 -3 0 4 73.49 3.91 1.2887 -1 7 2 73.75 1.22 1.2846 -3 1 4 74.17 2.60 1.2784 0 3 4 74.34 1.49 1.2760 4 5 1 75.75 2.22 1.2556 5 4 0 76.28 2.09 1.2482 3 7 0 76.36 1.40 1.2471 5 3 1 76.79 1.24 1.2413 -3 7 1 77.25 1.96 1.2351 -1 8 1 77.43 1.80 1.2325 -5 1 3 77.82 2.52 1.2274 -1 4 4 77.95 3.28 1.2256 -2 6 3 79.23 1.18 1.2090 -6 1 1 80.78 1.72 1.1897 -4 1 4 81.21 1.59 1.1845 -6 2 1 81.84 2.11 1.1769 -3 7 2 82.72 1.84 1.1666 -5 3 3 82.83 1.99 1.1654 -3 6 3 83.73 1.48 1.1552 -3 4 4 86.03 1.52 1.1301 -4 3 4 87.30 1.63 1.1169 3 0 4 88.24 2.58 1.1074 6 2 1 89.60 1.04 1.0941 -3 5 4 89.66 1.35 1.0935 -1 2 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.