Sampleite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R090072 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: Lake Boga, Victoria, Australia Note: This is a polymorph or perhaps polytype of sampleite AMCSD#0007139 CELL PARAMETERS: 9.7300 9.7200 19.7700 90.000 102.610 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Na 0.18700 0.20800 0.60270 1.000 3.395 Ca 0.31910 0.27700 0.40528 1.000 1.840 Cu 0.73327 0.05287 0.21307 1.000 1.461 Cu 0.26393 0.02044 0.27943 1.000 1.500 Cu -0.03815 0.28727 0.21499 1.000 1.200 Cu 0.50696 0.28915 0.21511 1.000 1.350 Cu 0.81906 0.28848 0.40553 1.000 1.366 P 0.41950 -0.00360 0.15683 1.000 1.113 P -0.00130 -0.00800 0.15795 1.000 1.192 P 0.58080 0.08430 0.33693 1.000 1.161 P -0.00450 0.08240 0.33647 1.000 1.200 O 0.31840 -0.06420 0.09230 1.000 1.737 O 0.39390 0.14960 0.15740 1.000 1.658 O 0.57250 -0.04200 0.15650 1.000 1.895 O 0.38380 -0.06900 0.22420 1.000 1.658 O 0.03780 -0.06270 0.09270 1.000 1.658 O -0.15220 -0.04070 0.15790 1.000 1.240 O 0.02550 0.14800 0.15890 1.000 2.290 O 0.09710 -0.07080 0.22410 1.000 1.579 O 0.66880 0.15370 0.40000 1.000 2.132 O 0.42180 0.11650 0.33390 1.000 1.390 O 0.61230 -0.07090 0.33880 1.000 1.816 O 0.61830 0.14360 0.26930 1.000 1.500 O -0.03750 0.14970 0.40000 1.000 1.737 O 0.14830 0.11390 0.33530 1.000 1.737 O -0.10040 0.14050 0.26970 1.000 1.579 O -0.03150 -0.06940 0.33950 1.000 1.500 Cl 0.70010 0.29330 0.13837 1.000 1.784 Wa 0.20420 0.35150 0.49620 1.000 3.316 Wa -0.12520 0.26820 0.52140 1.000 4.422 Wa 0.11500 0.04500 0.51420 0.560 4.658 Wa 0.50830 0.34080 0.49550 1.000 3.158 Wa 0.35600 0.06150 0.47660 1.000 6.001 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 17 MAX. ABS. INTENSITY / VOLUME**2: 37.35066308 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.17 100.00 9.6466 0 0 2 12.93 3.55 6.8470 0 1 2 13.03 7.97 6.7922 1 1 0 14.73 3.33 6.0133 -1 1 2 18.73 2.54 4.7382 -1 0 4 18.95 1.14 4.6841 -2 0 2 20.46 6.39 4.3403 0 2 2 20.56 12.66 4.3206 0 1 4 20.82 2.23 4.2660 2 1 0 21.05 2.53 4.2197 -2 1 2 22.42 4.81 3.9650 1 0 4 22.61 2.87 3.9331 2 0 2 22.94 1.16 3.8773 0 2 3 23.24 2.25 3.8269 -2 0 4 26.43 1.43 3.3726 -2 2 2 27.27 3.91 3.2702 -1 0 6 27.37 1.30 3.2589 2 2 1 27.72 1.86 3.2178 -2 2 3 29.07 2.47 3.0714 0 3 2 29.13 1.22 3.0654 2 0 4 29.21 16.83 3.0573 2 2 2 29.25 3.31 3.0528 0 1 6 29.71 18.03 3.0066 -2 2 4 29.97 2.09 2.9817 -2 0 6 30.20 4.92 2.9591 -3 0 4 30.90 7.09 2.8935 0 3 3 31.26 1.07 2.8617 1 0 6 31.62 3.64 2.8299 3 0 2 31.66 4.94 2.8264 2 2 3 32.28 4.49 2.7732 -2 2 5 32.62 1.20 2.7452 1 1 6 33.31 2.93 2.6895 0 3 4 33.36 1.18 2.6860 -3 2 2 33.41 4.05 2.6817 0 2 6 33.48 1.38 2.6762 2 3 0 33.63 1.93 2.6647 -2 3 2 33.80 2.42 2.6522 3 2 0 34.13 1.33 2.6271 -3 2 3 34.39 1.24 2.6075 2 3 1 34.60 7.17 2.5928 2 2 4 34.68 1.36 2.5863 -2 3 3 35.32 4.99 2.5415 -2 2 6 35.52 1.12 2.5275 -3 2 4 35.91 1.21 2.5007 2 3 2 36.33 1.07 2.4728 -2 3 4 36.43 1.08 2.4660 1 2 6 36.75 1.04 2.4455 3 2 2 36.97 4.37 2.4315 -4 0 2 36.99 1.25 2.4300 0 4 0 37.03 2.29 2.4276 2 0 6 37.30 3.39 2.4110 0 4 1 37.98 1.73 2.3691 -2 0 8 38.21 2.61 2.3553 2 1 6 38.40 1.64 2.3441 3 1 4 39.14 2.97 2.3017 -2 1 8 39.91 1.85 2.2589 -3 2 6 40.99 1.59 2.2017 -1 2 8 41.54 1.35 2.1737 -2 4 1 41.76 1.64 2.1630 3 2 4 42.18 1.43 2.1425 4 1 2 43.15 1.70 2.0963 -4 1 6 44.81 1.08 2.0226 1 2 8 46.00 1.17 1.9730 -3 2 8 46.25 1.11 1.9630 1 4 5 46.76 1.13 1.9428 2 3 6 46.77 1.04 1.9425 2 1 8 47.15 1.10 1.9275 4 1 4 47.55 1.32 1.9124 -2 3 8 48.08 1.20 1.8924 0 1 10 48.31 1.31 1.8839 3 2 6 50.92 1.39 1.7932 0 2 10 53.30 3.28 1.7188 -4 4 2 53.37 1.02 1.7167 -3 2 10 53.42 4.13 1.7151 -4 4 1 53.63 2.77 1.7090 -4 4 3 55.76 1.04 1.6486 5 0 4 56.86 1.07 1.6192 -6 0 2 57.05 1.30 1.6143 0 6 1 58.06 1.20 1.5886 0 5 7 58.60 1.05 1.5752 2 2 10 59.66 1.17 1.5498 -2 2 12 60.96 1.31 1.5199 2 6 1 61.14 1.38 1.5157 -2 6 3 61.64 1.18 1.5048 6 2 0 62.48 1.00 1.4865 -6 2 6 64.11 1.05 1.4525 2 5 7 64.73 1.12 1.4400 0 5 9 68.34 1.00 1.3726 2 2 12 79.48 1.09 1.2058 0 0 16 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.