Lavendulan Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R141212 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: Hilarion mine, Lavrion, Greece _database_code_amcsd 0007195 CELL PARAMETERS: 9.9910 19.4300 10.0110 90.000 90.010 90.000 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) Na 0.29020 0.10830 0.64750 1.000 2.440 Ca 0.78303 0.09544 0.13674 1.000 1.634 Cu 0.05806 0.21004 0.13981 1.000 1.382 Cu 0.52395 0.21604 0.14172 1.000 1.405 Cu 0.29061 0.21147 0.36580 1.000 1.358 Cu 0.29423 0.21174 -0.08393 1.000 1.382 Cu 0.79415 0.09098 0.64051 1.000 1.308 As -0.00500 0.15757 0.43069 1.000 1.244 As 0.00026 0.15848 0.84746 1.000 1.208 As 0.58430 0.16290 0.43480 1.000 1.228 As 0.58955 0.16303 0.84879 1.000 1.226 O -0.07290 0.08820 0.49860 1.000 1.705 O -0.04550 0.15870 0.26850 1.000 1.634 O 0.16050 0.15390 0.45950 1.000 1.769 O -0.06630 0.23070 0.50160 1.000 1.405 O -0.06220 0.08830 0.77280 1.000 1.658 O 0.16460 0.16010 0.81550 1.000 1.745 O -0.04050 0.15700 1.00860 1.000 1.729 O -0.06970 0.23120 0.78040 1.000 1.508 O 0.65130 0.09360 0.50500 1.000 1.792 O 0.42120 0.16170 0.46740 1.000 1.848 O 0.62390 0.16270 0.27220 1.000 1.587 O 0.64940 0.23610 0.50210 1.000 1.350 O 0.66560 0.09540 0.78400 1.000 1.808 O 0.42500 0.16040 0.81910 1.000 1.587 O 0.64820 0.23740 0.77900 1.000 1.413 O 0.63290 0.16800 1.01190 1.000 1.611 Cl 0.30063 0.13529 0.13620 1.000 1.927 Wa 0.85250 0.00420 0.29430 1.000 2.527 Wa 0.23410 0.02270 0.35570 1.000 3.632 Wa 0.44150 0.02020 0.64200 1.000 2.850 Wa 0.85130 0.00690 -0.00960 1.000 3.024 Wa 0.58820 0.02240 0.10970 1.000 4.264 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 17 +/- 9 MAX. ABS. INTENSITY / VOLUME**2: 48.02678530 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.10 100.00 9.7150 0 2 0 9.94 1.36 8.8992 0 1 1 12.52 1.37 7.0724 -1 0 1 12.52 3.15 7.0711 1 0 1 12.71 6.18 6.9651 1 2 0 13.32 3.56 6.6458 -1 1 1 15.50 1.59 5.7171 1 2 1 17.76 3.20 4.9955 2 0 0 18.26 3.84 4.8575 0 4 0 18.30 11.30 4.8472 0 1 2 18.34 2.88 4.8382 2 1 0 19.99 8.77 4.4426 2 2 0 20.32 2.80 4.3702 0 4 1 20.33 7.10 4.3685 1 4 0 20.36 1.15 4.3614 -1 1 2 22.45 3.11 3.9605 0 3 2 22.48 1.09 3.9556 2 3 0 24.57 2.95 3.6226 0 5 1 24.58 1.12 3.6217 1 5 0 26.83 1.60 3.3224 2 2 2 27.11 1.14 3.2888 0 1 3 27.54 4.62 3.2383 0 6 0 28.28 3.19 3.1560 0 2 3 28.33 5.07 3.1504 3 2 0 28.76 14.78 3.1037 -2 3 2 28.77 9.13 3.1033 2 3 2 28.98 2.04 3.0811 0 6 1 28.98 2.23 3.0806 1 6 0 29.09 9.82 3.0696 0 5 2 29.11 1.93 3.0672 2 5 0 30.13 13.70 2.9664 0 3 3 30.18 11.21 2.9617 3 3 0 30.36 1.16 2.9443 1 6 1 31.29 2.29 2.8589 -2 4 2 31.29 8.64 2.8585 2 4 2 32.55 1.14 2.7505 0 4 3 32.60 4.34 2.7468 3 4 0 32.60 4.33 2.7468 2 1 3 32.62 2.95 2.7451 -3 1 2 32.63 1.67 2.7447 3 1 2 32.96 8.12 2.7173 2 6 0 33.59 4.39 2.6683 -2 2 3 33.61 1.87 2.6664 -3 2 2 33.62 4.73 2.6660 3 2 2 34.19 1.17 2.6224 2 6 1 34.29 8.57 2.6154 -2 5 2 34.29 6.04 2.6152 2 5 2 35.18 2.18 2.5508 -2 3 3 35.19 3.50 2.5504 2 3 3 35.21 3.05 2.5491 -3 3 2 35.21 1.33 2.5488 3 3 2 35.88 4.44 2.5027 0 0 4 36.26 4.23 2.4774 4 1 0 37.03 5.85 2.4275 0 7 2 37.05 1.49 2.4263 2 7 0 37.09 1.11 2.4236 0 2 4 37.32 2.22 2.4096 -2 4 3 37.35 1.41 2.4079 3 4 2 38.15 3.25 2.3589 -1 7 2 38.15 2.28 2.3588 1 7 2 38.16 2.15 2.3581 -2 7 1 39.92 3.26 2.2581 2 5 3 39.94 1.22 2.2572 -3 5 2 42.35 1.71 2.1340 2 8 1 45.64 1.24 1.9877 5 1 0 46.30 1.47 1.9610 0 2 5 47.68 1.44 1.9073 1 10 0 49.51 1.16 1.8410 -2 6 4 49.97 1.04 1.8253 2 2 5 50.39 2.19 1.8108 2 10 0 51.13 1.13 1.7865 -2 3 5 51.70 2.44 1.7681 -4 0 4 51.93 1.83 1.7608 -4 1 4 51.94 4.79 1.7605 4 1 4 52.81 1.32 1.7335 5 4 2 53.83 1.69 1.7030 0 6 5 55.14 1.94 1.6657 0 11 2 56.77 2.30 1.6217 5 7 0 58.40 2.43 1.5802 -2 11 2 58.40 1.67 1.5801 2 11 2 59.25 1.12 1.5596 -6 2 2 59.25 1.16 1.5595 6 2 2 59.87 3.34 1.5449 0 8 5 60.19 1.03 1.5374 -2 3 6 62.98 1.28 1.4759 2 8 5 63.04 1.42 1.4747 -5 8 2 63.04 2.07 1.4745 5 8 2 63.16 1.09 1.4721 2 12 2 63.43 2.31 1.4665 5 9 0 66.25 1.88 1.4107 -5 1 5 66.26 1.45 1.4105 5 1 5 67.13 1.37 1.3944 0 10 5 68.11 1.15 1.3767 -2 13 2 78.81 1.07 1.2144 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.