Szenicsite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100179 Burns P C Mineralogical Magazine 62 (1998) 461-469 The crystal structure of szenicsite, Cu3MoO4(OH)4 _database_code_amcsd 0014535 CELL PARAMETERS: 8.5353 12.5860 6.0831 90.000 90.000 90.000 SPACE GROUP: Pnnm ATOM X Y Z OCCUPANCY ISO(B) Cu 0.26870 0.13257 -0.24950 1.000 1.121 Cu 0.00000 0.00000 0.50000 1.000 1.137 Cu 0.00000 0.00000 0.00000 1.000 1.192 Mo 0.12421 0.36909 0.00000 1.000 1.121 O 0.26730 0.26870 0.00000 1.000 1.398 O 0.00860 0.35750 0.23800 1.000 1.690 O 0.22230 0.49250 0.00000 1.000 1.540 O 0.27370 0.03750 0.00000 1.000 1.413 O 0.02880 0.10080 -0.25090 1.000 1.255 O 0.25830 0.22560 0.50000 1.000 1.240 H 0.34000 0.00100 0.00000 1.000 1.579 H -0.02500 0.14900 -0.25000 1.000 1.579 H 0.18000 0.23000 0.50000 1.000 1.579 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 11 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 26.73656916 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.53 2.24 7.0641 1 1 0 14.07 14.30 6.2930 0 2 0 16.18 44.50 5.4769 0 1 1 17.51 44.61 5.0651 1 2 0 17.91 32.84 4.9537 1 0 1 19.26 33.45 4.6095 1 1 1 20.81 9.27 4.2677 2 0 0 21.99 11.29 4.0416 2 1 0 23.63 73.63 3.7651 1 3 0 25.21 21.10 3.5321 2 2 0 25.80 22.49 3.4536 0 3 1 27.87 14.75 3.2015 1 3 1 28.36 29.11 3.1465 0 4 0 29.24 38.68 3.0545 2 2 1 29.86 5.75 2.9918 2 3 0 32.04 1.07 2.7936 1 1 2 32.26 42.02 2.7751 3 1 0 32.70 7.43 2.7385 0 2 2 33.75 13.33 2.6560 1 4 1 34.39 100.00 2.6075 1 2 2 34.60 46.50 2.5925 3 2 0 34.81 4.45 2.5772 3 0 1 35.44 9.17 2.5326 2 4 0 35.56 5.18 2.5248 3 1 1 36.27 5.95 2.4769 2 0 2 36.99 13.20 2.4303 2 1 2 37.24 7.60 2.4144 1 5 0 38.03 14.53 2.3660 1 3 2 39.08 5.44 2.3048 2 2 2 40.18 2.28 2.2441 1 5 1 41.11 1.49 2.1959 3 3 1 41.28 33.38 2.1869 0 4 2 41.66 2.65 2.1681 2 5 0 42.36 13.39 2.1338 4 0 0 42.38 6.41 2.1329 2 3 2 42.68 1.94 2.1184 1 4 2 42.85 1.03 2.1103 3 4 0 42.99 3.40 2.1038 4 1 0 43.12 4.55 2.0977 0 6 0 44.18 10.00 2.0500 3 1 2 44.48 1.55 2.0371 1 6 0 44.85 1.89 2.0208 4 2 0 45.30 2.31 2.0019 0 1 3 45.49 4.52 1.9938 3 4 1 45.63 3.85 1.9883 4 1 1 46.00 1.90 1.9730 3 2 2 46.01 1.91 1.9728 1 0 3 46.60 2.61 1.9490 1 1 3 46.67 3.60 1.9462 2 4 2 47.82 1.38 1.9019 4 3 0 48.12 12.16 1.8910 1 5 2 48.92 2.22 1.8619 3 3 2 49.96 2.49 1.8256 0 3 3 50.26 3.29 1.8153 4 3 1 50.70 3.89 1.8008 3 5 1 50.77 6.19 1.7984 2 6 1 51.17 2.01 1.7853 1 3 3 51.78 8.31 1.7655 2 5 2 52.00 6.32 1.7585 2 2 3 52.38 7.53 1.7468 4 0 2 52.92 1.56 1.7302 4 1 2 53.12 1.79 1.7243 0 7 1 54.19 25.78 1.6925 1 6 2 54.34 8.72 1.6884 3 6 0 54.52 3.76 1.6832 4 2 2 54.93 2.27 1.6714 1 4 3 55.66 1.33 1.6512 3 0 3 55.80 10.17 1.6475 5 2 0 55.95 1.36 1.6436 5 0 1 56.18 1.22 1.6372 3 1 3 56.46 1.11 1.6297 5 1 1 57.12 1.63 1.6126 4 3 2 57.51 2.94 1.6024 3 5 2 57.58 5.92 1.6007 2 6 2 58.36 1.11 1.5812 5 3 0 58.68 12.22 1.5733 0 8 0 58.72 2.55 1.5724 4 5 1 60.63 49.80 1.5272 4 4 2 60.92 15.68 1.5208 0 0 4 60.96 4.08 1.5199 3 7 0 61.88 1.71 1.4994 1 8 1 62.86 7.56 1.4783 5 1 2 62.96 1.19 1.4762 3 6 2 63.64 1.71 1.4621 3 4 3 63.75 1.42 1.4600 4 1 3 63.90 1.53 1.4568 5 4 1 63.91 1.72 1.4565 1 2 4 64.98 1.30 1.4351 4 5 2 66.10 2.42 1.4135 6 1 0 66.28 5.59 1.4101 1 3 4 66.67 1.74 1.4029 5 3 2 67.00 1.85 1.3968 2 2 4 67.52 1.41 1.3872 4 3 3 67.88 1.32 1.3807 3 5 3 67.94 2.20 1.3796 2 6 3 68.14 1.09 1.3762 5 5 1 68.53 3.29 1.3692 0 4 4 69.08 3.43 1.3596 3 7 2 69.48 2.12 1.3528 6 2 1 69.89 1.52 1.3458 1 9 1 70.07 1.10 1.3428 3 8 1 70.18 1.94 1.3411 4 7 1 70.63 5.66 1.3336 3 1 4 70.97 4.75 1.3280 2 8 2 71.22 3.14 1.3240 5 6 0 71.99 7.69 1.3117 3 2 4 72.50 2.72 1.3038 2 4 4 72.99 1.26 1.2962 6 4 0 73.61 1.66 1.2868 1 5 4 74.80 1.05 1.2693 4 5 3 75.01 1.23 1.2663 4 8 0 75.80 1.56 1.2550 3 9 0 76.99 1.49 1.2385 6 5 0 77.00 2.20 1.2384 4 0 4 77.53 1.10 1.2312 0 6 4 78.55 2.15 1.2178 2 9 2 79.38 1.23 1.2072 2 10 0 81.24 1.21 1.1841 2 10 1 82.52 2.71 1.1690 4 8 2 83.66 1.27 1.1559 6 6 1 83.98 3.87 1.1523 1 10 2 84.10 2.04 1.1510 3 10 0 84.16 1.29 1.1503 2 2 5 84.49 5.23 1.1466 5 7 2 84.63 1.21 1.1451 6 2 3 85.29 1.14 1.1380 4 7 3 85.66 1.90 1.1340 1 11 0 86.04 3.51 1.1300 3 6 4 87.24 4.11 1.1175 5 2 4 87.59 2.34 1.1139 7 2 2 89.67 5.24 1.0934 0 8 4 89.74 4.01 1.0927 7 3 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.