Seligmannite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R090037 Takeuchi Y, Haga N Zeitschrift fur Kristallographie 130 (1969) 254-260 On the crystal structures of seligmannite, PbCuAsS3, and related minerals CELL PARAMETERS: 8.1005 8.7522 7.6490 90.000 90.000 90.000 SPACE GROUP: Pn2_1m ATOM X Y Z OCCUPANCY ISO(B) Pb 0.07620 0.00000 0.00000 1.000 0.970 Pb 0.55580 0.19230 0.50000 1.000 0.780 Cu 0.27860 0.42870 0.24190 1.000 0.180 As 0.07160 0.07730 0.50000 1.000 0.200 As 0.50680 0.15700 0.00000 1.000 0.200 S 0.25550 0.27610 0.00000 1.000 0.100 S 0.22570 0.29600 0.50000 1.000 0.100 S 0.10120 0.64750 0.23510 1.000 0.100 S 0.56010 0.49700 0.26310 1.000 0.100 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 8 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 76.97646607 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.92 2.90 8.1005 1 0 0 14.90 5.03 5.9450 1 1 0 15.38 42.11 5.7595 0 1 1 15.94 20.26 5.5614 1 0 1 18.91 31.79 4.6939 1 1 1 20.29 17.97 4.3761 0 2 0 21.95 18.47 4.0503 2 0 0 23.10 39.65 3.8502 1 2 0 23.26 27.31 3.8245 0 0 2 24.21 22.88 3.6757 2 1 0 26.91 10.00 3.3131 2 1 1 27.74 23.92 3.2164 1 1 2 30.06 30.78 2.9725 2 2 0 31.06 21.53 2.8797 0 2 2 32.19 29.90 2.7807 2 0 2 32.31 25.20 2.7706 2 2 1 32.62 13.53 2.7448 1 3 0 32.86 15.97 2.7259 0 3 1 33.01 100.00 2.7134 1 2 2 33.18 1.37 2.7002 3 0 0 33.82 50.06 2.6502 2 1 2 34.72 10.92 2.5835 1 3 1 34.77 32.90 2.5802 3 1 0 35.25 12.70 2.5462 3 0 1 36.71 5.17 2.4479 0 1 3 36.96 1.01 2.4320 1 0 3 38.01 1.40 2.3672 2 3 0 38.35 5.73 2.3470 2 2 2 38.42 8.04 2.3433 1 1 3 39.20 7.56 2.2979 3 2 0 39.86 7.70 2.2614 2 3 1 40.45 8.26 2.2299 1 3 2 40.91 2.80 2.2058 3 0 2 41.26 5.92 2.1881 0 4 0 42.25 2.89 2.1389 3 1 2 42.81 9.28 2.1123 1 4 0 43.18 1.58 2.0950 2 1 3 44.50 4.53 2.0361 1 4 1 45.79 16.40 1.9817 3 3 0 46.00 5.81 1.9730 4 1 0 46.08 2.51 1.9697 3 2 2 46.95 11.38 1.9353 2 2 3 47.21 1.08 1.9251 2 4 0 47.35 4.24 1.9198 0 3 3 47.55 24.41 1.9123 0 0 4 47.90 2.56 1.8992 0 4 2 48.75 3.67 1.8681 1 3 3 48.78 3.09 1.8669 2 4 1 49.15 4.22 1.8538 3 0 3 49.28 19.95 1.8491 1 4 2 51.11 11.03 1.7870 4 2 1 51.97 14.93 1.7595 3 3 2 52.17 28.12 1.7534 4 1 2 52.20 2.59 1.7523 0 2 4 52.77 2.68 1.7348 2 3 3 52.95 3.28 1.7292 2 0 4 53.27 9.40 1.7195 2 4 2 53.50 8.56 1.7126 1 2 4 53.56 2.04 1.7109 1 5 0 54.06 5.45 1.6964 2 1 4 55.00 12.76 1.6697 1 5 1 55.36 8.72 1.6595 3 4 1 55.47 8.22 1.6565 4 2 2 56.58 1.82 1.6266 1 4 3 56.62 1.22 1.6256 4 3 1 56.83 2.48 1.6201 5 0 0 57.29 8.90 1.6082 2 2 4 57.34 1.02 1.6068 2 5 0 58.21 2.51 1.5849 5 0 1 58.86 4.38 1.5690 1 3 4 59.16 2.07 1.5618 1 5 2 59.25 1.87 1.5596 5 1 1 59.51 3.37 1.5534 3 4 2 60.24 2.19 1.5364 2 4 3 60.24 11.75 1.5363 3 1 4 60.98 1.48 1.5193 5 2 0 62.27 6.19 1.4909 4 2 3 62.72 4.87 1.4814 2 5 2 63.23 1.91 1.4706 5 1 2 63.27 3.37 1.4699 3 2 4 63.80 2.51 1.4590 4 4 1 63.81 1.02 1.4587 0 6 0 64.74 2.75 1.4399 0 4 4 65.73 7.94 1.4207 1 5 3 65.89 4.92 1.4176 1 4 4 65.95 4.47 1.4164 5 3 0 66.06 5.02 1.4144 3 4 3 66.16 1.11 1.4124 2 1 5 66.18 1.69 1.4120 5 2 2 68.14 8.93 1.3760 3 3 4 68.31 3.44 1.3731 4 1 4 68.35 4.25 1.3724 2 6 0 68.64 1.10 1.3674 5 0 3 68.89 2.67 1.3629 0 6 2 69.05 1.84 1.3602 2 2 5 69.36 2.05 1.3548 0 3 5 69.59 1.66 1.3510 5 1 3 69.60 1.42 1.3508 2 6 1 69.64 2.29 1.3501 6 0 0 70.47 1.39 1.3363 1 3 5 70.59 1.65 1.3343 6 1 0 70.79 1.62 1.3310 3 0 5 70.96 3.83 1.3282 5 3 2 71.20 2.13 1.3243 4 5 0 71.82 1.23 1.3145 6 1 1 73.74 1.37 1.2849 2 3 5 73.80 2.22 1.2840 4 4 3 73.83 3.36 1.2836 5 4 1 74.40 1.33 1.2751 1 5 4 74.42 1.13 1.2748 0 0 6 74.60 1.30 1.2721 6 2 1 75.05 5.20 1.2657 3 6 1 75.46 1.72 1.2598 6 1 2 76.06 3.80 1.2514 4 5 2 76.41 1.05 1.2465 1 1 6 77.17 1.80 1.2361 5 0 4 77.20 1.08 1.2357 1 7 0 77.33 3.11 1.2339 0 7 1 77.43 1.25 1.2326 5 4 2 78.08 1.35 1.2240 0 2 6 78.69 2.02 1.2160 2 0 6 79.14 6.59 1.2102 1 2 6 79.17 3.28 1.2098 6 3 1 79.59 3.44 1.2045 2 1 6 80.79 1.21 1.1896 5 2 4 81.55 2.26 1.1804 2 7 1 81.94 2.31 1.1758 4 2 5 82.02 1.25 1.1749 5 5 1 82.46 1.57 1.1697 4 6 1 83.34 2.03 1.1596 5 4 3 84.09 1.17 1.1511 6 2 3 84.52 2.86 1.1464 3 6 3 85.06 2.95 1.1404 1 5 5 85.27 4.14 1.1382 5 3 4 85.37 2.25 1.1371 3 4 5 85.53 1.65 1.1354 5 5 2 85.61 1.44 1.1345 7 1 1 86.74 2.05 1.1226 0 7 3 87.49 4.10 1.1150 2 6 4 88.22 1.39 1.1076 7 0 2 88.55 2.09 1.1044 6 3 3 88.69 2.28 1.1029 6 0 4 88.95 1.89 1.1004 6 4 2 89.11 1.64 1.0989 7 1 2 89.58 1.68 1.0943 6 1 4 89.87 3.19 1.0915 1 4 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.