Sampleite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070018 Giester G, Kolitsch U, Leverett P, Turner P, Williams P A European Journal of Mineralogy 19 (2007) 75-93 The crystal structures of lavendulan, sampleite, and a new polymorph of sampleite Locality: Northparkes mine, Goonumbla, New South Wales, Australia CELL PARAMETERS: 9.6200 19.1600 9.6300 90.000 90.190 90.000 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) Na 0.28650 0.10320 0.63980 1.000 0.884 Ca 0.76999 0.09306 0.14427 1.000 0.340 Cu 0.04881 0.21185 0.14075 1.000 0.253 Cu 0.51567 0.22076 0.14043 1.000 0.261 Cu 0.28372 0.21763 0.36863 1.000 0.229 Cu 0.28443 0.21228 -0.08722 1.000 0.276 Cu 0.78575 0.09295 0.64142 1.000 0.261 P -0.01090 0.15821 0.43260 1.000 0.229 P -0.00860 0.15469 0.85030 1.000 0.197 P 0.57860 0.16499 0.43280 1.000 0.205 P 0.57860 0.16071 0.84730 1.000 0.182 O -0.06880 0.09280 0.50090 1.000 0.316 O -0.04880 0.15780 0.27680 1.000 0.284 O 0.14570 0.16010 0.45920 1.000 0.829 O -0.07530 0.22550 0.49610 1.000 0.466 O -0.06910 0.08900 0.78270 1.000 0.450 O 0.14660 0.15600 0.82220 1.000 0.442 O -0.04600 0.15470 1.00410 1.000 0.324 O -0.07510 0.22200 0.78290 1.000 0.221 O 0.64770 0.10180 0.49680 1.000 0.608 O 0.42170 0.16380 0.46200 1.000 0.537 O 0.61330 0.16730 0.27660 1.000 0.395 O 0.63650 0.23320 0.49740 1.000 0.245 O 0.64730 0.09670 0.78550 1.000 0.505 O 0.42330 0.15850 0.81930 1.000 0.482 O 0.63720 0.22930 0.78010 1.000 0.387 O 0.61370 0.16480 1.00370 1.000 0.292 Cl 0.29110 0.13745 0.14250 1.000 0.418 Wa 0.85090 0.00090 0.29840 1.000 0.608 Wa 0.23940 0.02360 0.38250 1.000 1.382 Wa 0.45790 0.01690 0.61210 1.000 2.685 Wa 0.83900 0.00430 -0.00630 1.000 0.892 Wa 0.55760 0.02420 0.13370 1.000 2.795 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 17 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 34.79579890 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.23 100.00 9.5800 0 2 0 10.28 1.19 8.6043 0 1 1 12.99 2.02 6.8172 -1 0 1 13.03 3.11 6.7946 1 0 1 13.04 3.48 6.7882 1 2 0 13.79 4.39 6.4227 -1 1 1 15.99 2.59 5.5422 1 2 1 16.66 1.83 5.3225 0 3 1 19.00 1.86 4.6698 0 1 2 20.66 6.64 4.2986 2 2 0 20.71 5.87 4.2887 0 4 1 20.72 14.83 4.2879 1 4 0 21.12 2.66 4.2063 -1 1 2 21.18 2.41 4.1957 1 1 2 23.13 6.21 3.8448 0 3 2 23.15 1.14 3.8422 2 3 0 25.01 3.97 3.5605 0 5 1 25.01 1.05 3.5600 1 5 0 26.56 1.40 3.3559 -2 1 2 26.65 1.04 3.3451 2 1 2 27.86 3.15 3.2019 2 2 2 29.34 1.49 3.0437 0 2 3 29.37 3.37 3.0408 3 2 0 29.47 3.27 3.0310 0 6 1 29.47 3.81 3.0307 1 6 0 29.71 24.03 3.0071 -2 3 2 29.79 17.17 2.9994 2 3 2 29.80 4.08 2.9983 0 5 2 30.94 2.07 2.8901 1 6 1 31.18 9.14 2.8681 0 3 3 31.21 8.21 2.8657 3 3 0 32.23 1.31 2.7772 -2 4 2 32.31 8.59 2.7711 2 4 2 33.63 3.92 2.6647 3 4 0 33.69 5.51 2.6604 2 6 0 33.86 2.72 2.6474 -3 1 2 33.95 4.05 2.6405 2 1 3 33.96 2.09 2.6395 3 1 2 34.83 2.35 2.5756 -2 2 3 34.95 2.09 2.5674 3 2 2 35.01 1.71 2.5631 2 6 1 35.24 8.77 2.5468 -2 5 2 35.31 6.03 2.5421 2 5 2 36.42 1.06 2.4666 -2 3 3 36.44 1.88 2.4658 -3 3 2 36.52 1.09 2.4602 2 3 3 37.35 4.84 2.4075 0 0 4 37.39 2.02 2.4050 4 0 0 37.66 1.10 2.3887 0 1 4 37.70 3.39 2.3863 4 1 0 37.71 1.33 2.3854 -1 5 3 37.73 1.28 2.3842 -3 5 1 37.76 1.55 2.3825 1 5 3 37.81 4.04 2.3795 0 7 2 38.56 1.15 2.3349 -2 4 3 38.56 1.08 2.3349 0 2 4 38.98 4.08 2.3108 -1 7 2 38.98 2.63 2.3104 -2 7 1 39.01 3.10 2.3090 1 7 2 40.81 1.75 2.2110 -3 2 3 40.99 1.40 2.2016 3 6 1 41.16 1.02 2.1931 -4 3 1 41.25 3.04 2.1884 2 5 3 43.06 1.79 2.1006 -1 4 4 43.12 1.42 2.0979 1 4 4 43.24 1.04 2.0923 1 8 2 43.25 2.13 2.0920 2 8 1 44.17 1.07 2.0502 -2 6 3 45.49 1.47 1.9941 -4 5 1 45.51 1.39 1.9931 1 5 4 46.18 1.64 1.9658 -2 4 4 47.54 1.06 1.9128 -2 7 3 47.55 2.25 1.9124 -3 7 2 47.62 1.53 1.9098 2 7 3 47.63 1.29 1.9094 3 7 2 48.25 1.04 1.8861 -1 6 4 48.33 1.50 1.8830 4 6 1 48.44 1.89 1.8791 1 10 0 51.12 1.13 1.7867 -2 6 4 51.20 1.26 1.7841 -2 8 3 51.29 1.17 1.7813 3 8 2 51.33 1.80 1.7800 2 10 0 53.79 5.28 1.7043 -4 0 4 54.02 1.31 1.6976 -4 1 4 54.21 6.32 1.6920 4 1 4 55.22 1.39 1.6636 2 9 3 55.74 2.22 1.6492 0 6 5 57.63 1.25 1.5994 0 1 6 57.70 1.60 1.5977 6 1 0 58.65 1.39 1.5740 5 7 0 59.61 2.16 1.5510 -2 11 2 59.65 1.37 1.5500 2 11 2 61.68 1.40 1.5038 -6 2 2 61.76 1.36 1.5021 2 2 6 61.81 1.98 1.5009 6 2 2 61.81 2.25 1.5009 0 8 5 62.67 1.90 1.4824 -2 3 6 64.31 1.06 1.4485 6 4 2 65.19 1.31 1.4310 5 8 2 65.38 1.51 1.4274 5 9 0 69.06 1.35 1.3600 -5 1 5 69.16 1.64 1.3583 0 10 5 69.48 1.52 1.3528 -2 13 2 69.52 1.02 1.3521 2 13 2 80.15 1.71 1.1975 0 16 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.