Duftite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070474 Kharisun, Taylor M R, Bevan D J M, Pring A Mineralogical Magazine 62 (1998) 121-130 The crystal chemistry of duftite, PbCuAsO4(OH) and the beta-duftite problem Note: sample is synthetic _database_code_amcsd 0014532 CELL PARAMETERS: 7.5820 9.0180 5.8510 90.000 90.000 90.000 SPACE GROUP: P2_12_12_1 ATOM X Y Z OCCUPANCY ISO(B) Pb 0.37640 0.16680 0.47930 1.000 0.882 Cu 0.25560 0.49630 0.75370 1.000 0.608 As 0.36860 -0.19340 0.50760 1.000 0.513 O 0.14200 0.28500 0.76500 1.000 1.342 O 0.12600 0.30500 0.24100 1.000 0.947 O 0.54100 -0.08500 0.49400 1.000 0.947 O 0.19700 -0.08500 0.53800 1.000 1.579 OH 0.38500 0.43800 0.49700 1.000 0.632 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 8 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 121.7083673 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 18.07 26.61 4.9084 0 1 1 19.69 12.57 4.5090 0 2 0 21.57 38.75 4.1203 1 1 1 22.95 14.49 3.8755 1 2 0 23.47 5.33 3.7910 2 0 0 24.93 1.29 3.5715 0 2 1 25.49 11.78 3.4948 2 1 0 27.61 12.15 3.2310 1 2 1 28.05 100.00 3.1816 2 0 1 29.78 1.10 3.0003 2 1 1 30.56 24.58 2.9255 0 0 2 30.81 3.70 2.9017 2 2 0 32.03 55.48 2.7944 1 3 0 34.33 41.12 2.6123 1 1 2 34.50 37.01 2.5996 2 2 1 35.60 50.52 2.5216 1 3 1 36.62 18.68 2.4542 0 2 2 36.94 9.36 2.4336 3 1 0 38.21 4.45 2.3554 2 3 0 38.56 3.83 2.3349 1 2 2 38.88 2.93 2.3161 2 0 2 40.13 4.13 2.2470 3 1 1 40.20 19.05 2.2433 2 1 2 40.94 5.31 2.2046 3 2 0 41.80 5.35 2.1610 1 4 0 43.89 7.98 2.0630 3 2 1 43.95 5.29 2.0602 2 2 2 44.70 5.16 2.0271 1 4 1 44.85 13.34 2.0207 1 3 2 46.89 1.62 1.9377 2 4 0 46.97 3.83 1.9345 3 3 0 47.71 2.32 1.9063 0 1 3 48.00 8.26 1.8955 4 0 0 49.29 5.66 1.8487 1 1 3 49.56 3.24 1.8395 2 4 1 49.64 18.82 1.8367 3 3 1 49.69 1.08 1.8347 2 3 2 51.02 1.48 1.7901 0 2 3 51.15 7.29 1.7858 0 4 2 51.70 5.58 1.7682 4 1 1 51.93 2.80 1.7607 3 2 2 52.36 12.61 1.7474 4 2 0 52.53 1.80 1.7422 1 2 3 52.66 2.26 1.7382 1 4 2 52.78 14.03 1.7343 2 0 3 53.14 5.06 1.7236 0 5 1 54.61 5.53 1.6807 1 5 1 56.50 3.45 1.6287 2 5 0 56.88 6.71 1.6187 2 2 3 56.95 2.07 1.6169 3 4 1 57.01 2.34 1.6155 2 4 2 57.08 22.76 1.6136 3 3 2 57.64 10.92 1.5993 1 3 3 57.97 15.52 1.5908 4 0 2 59.81 1.01 1.5463 4 3 1 60.87 1.75 1.5219 3 1 3 61.64 10.81 1.5047 1 5 2 61.72 4.90 1.5030 0 6 0 61.75 1.19 1.5022 2 3 3 61.85 1.12 1.5002 4 2 2 62.07 3.00 1.4954 5 1 0 63.35 4.14 1.4681 3 5 0 63.61 7.85 1.4627 0 0 4 63.71 1.84 1.4608 3 2 3 64.19 2.17 1.4508 4 4 0 64.29 1.63 1.4488 5 1 1 64.34 1.23 1.4479 1 4 3 65.56 4.45 1.4240 3 5 1 65.61 3.69 1.4230 2 5 2 65.85 1.01 1.4184 1 1 4 68.23 1.10 1.3746 2 4 3 68.29 6.36 1.3734 3 3 3 68.57 1.06 1.3685 1 2 4 69.12 10.52 1.3590 2 6 1 69.42 1.20 1.3539 5 3 0 70.00 1.82 1.3441 4 1 3 70.43 1.63 1.3369 0 6 2 71.21 1.60 1.3242 0 5 3 71.53 5.61 1.3190 5 3 1 71.96 1.20 1.3121 3 5 2 72.34 1.74 1.3062 2 2 4 72.46 2.20 1.3044 1 5 3 73.01 7.57 1.2959 1 3 4 74.39 2.85 1.2752 4 5 1 75.58 1.09 1.2581 0 7 1 75.89 2.55 1.2537 3 1 4 77.24 5.81 1.2352 6 0 1 77.72 8.52 1.2287 5 3 2 79.05 1.02 1.2113 1 4 4 80.65 2.17 1.1913 6 2 1 81.78 1.77 1.1777 4 6 0 82.18 2.35 1.1729 3 5 3 82.65 1.60 1.1675 2 4 4 82.71 1.05 1.1667 3 3 4 83.24 1.43 1.1607 5 5 0 83.47 2.20 1.1580 4 0 4 84.14 1.20 1.1506 6 1 2 84.45 1.31 1.1471 1 1 5 85.24 1.23 1.1385 5 5 1 85.49 4.91 1.1358 2 6 3 86.43 1.18 1.1258 2 7 2 86.84 4.19 1.1216 4 2 4 87.18 2.68 1.1181 2 0 5 87.76 2.82 1.1122 5 3 3 89.47 1.69 1.0953 1 8 1 89.76 7.13 1.0925 4 6 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.