Parapierrotite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060397 Engel P Zeitschrift fur Kristallographie 151 (1980) 203-216 Die kristallstruktur von synthetischem parapierrotit, TlSb5S8 Locality: synthetic CELL PARAMETERS: 8.1160 19.4800 9.0950 90.000 91.950 90.000 SPACE GROUP: Pn ATOM X Y Z OCCUPANCY ISO(B) Tl 0.00000 0.44263 0.00000 1.000 2.590 Tl -0.19450 0.05391 0.73560 1.000 2.270 Sb 0.08870 0.22720 0.29040 1.000 1.320 Sb 0.42810 0.35140 0.26160 1.000 1.130 Sb 0.02320 0.45410 0.44770 1.000 1.770 Sb -0.25790 0.28760 0.54290 1.000 1.010 Sb 0.13060 0.21390 0.73280 1.000 1.290 Sb -0.19600 0.26210 0.98460 1.000 1.220 Sb -0.58300 0.37210 0.78660 1.000 1.130 Sb 0.49390 0.12710 0.46590 1.000 1.130 Sb 0.79500 0.04450 0.19860 1.000 1.260 Sb 0.43000 0.14930 0.02840 1.000 1.450 S 0.29210 0.27780 0.46340 1.000 0.890 S 0.24470 0.29170 0.08040 1.000 0.970 S 0.27390 0.10970 0.27320 1.000 0.510 S -0.04120 0.16570 0.53340 1.000 0.850 S -0.10730 0.34190 0.32910 1.000 0.840 S 0.26400 0.46070 0.28310 1.000 1.100 S -0.04270 0.32250 0.73100 1.000 0.920 S -0.39600 0.40130 0.58660 1.000 0.750 S -0.00940 0.16030 0.94600 1.000 0.920 S -0.40620 0.22510 0.80810 1.000 1.230 S -0.35450 0.19720 0.19420 1.000 1.030 S -0.40240 0.40260 0.99420 1.000 1.480 S -0.69130 0.49420 0.78300 1.000 1.100 S 0.62990 0.01560 0.41380 1.000 1.120 S 0.35330 0.08170 0.68720 1.000 1.080 S 0.57440 0.03510 0.01050 1.000 1.020 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 17 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 28.78865853 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.08 1.48 9.7400 0 2 0 11.82 1.23 7.4881 1 1 0 13.32 2.03 6.6454 0 2 1 14.21 7.22 6.2330 1 2 0 14.39 7.95 6.1570 -1 0 1 14.88 1.43 5.9522 1 0 1 15.09 7.00 5.8707 -1 1 1 15.57 14.39 5.6924 1 1 1 16.78 2.06 5.2837 0 3 1 17.04 2.10 5.2044 -1 2 1 17.46 3.98 5.0789 1 2 1 17.50 7.96 5.0691 1 3 0 18.22 1.64 4.8700 0 4 0 19.87 2.81 4.4678 -1 3 1 20.06 27.15 4.4260 0 1 2 20.69 9.89 4.2927 0 4 1 21.28 61.23 4.1753 1 4 0 21.92 10.39 4.0557 2 0 0 22.39 28.92 3.9705 2 1 0 22.56 14.26 3.9405 -1 1 2 23.21 15.24 3.8322 1 1 2 23.29 7.15 3.8196 -1 4 1 23.77 7.18 3.7440 2 2 0 23.90 27.63 3.7234 0 3 2 23.93 54.19 3.7189 -1 2 2 24.16 6.63 3.6838 -2 1 1 24.54 61.53 3.6274 1 2 2 24.86 3.14 3.5809 0 5 1 25.36 100.00 3.5119 1 5 0 25.44 1.94 3.5008 -2 2 1 25.90 38.37 3.4398 2 3 0 26.02 5.39 3.4242 2 2 1 26.05 13.95 3.4203 -1 3 2 26.62 24.41 3.3487 1 3 2 27.08 11.41 3.2922 -1 5 1 27.46 3.49 3.2483 -2 3 1 27.47 1.66 3.2467 0 6 0 28.64 41.39 3.1165 2 4 0 28.78 8.34 3.1019 -1 4 2 29.00 15.42 3.0785 -2 0 2 29.21 5.41 3.0575 0 6 1 29.30 13.23 3.0482 1 4 2 29.64 3.81 3.0142 1 6 0 29.84 3.00 2.9939 0 1 3 30.03 10.49 2.9761 2 0 2 30.21 7.15 2.9579 0 5 2 30.38 15.01 2.9420 2 1 2 30.45 62.98 2.9354 -2 2 2 30.57 3.55 2.9247 2 4 1 30.91 3.03 2.8932 0 2 3 31.14 20.36 2.8719 -1 6 1 31.16 7.36 2.8706 -1 0 3 31.43 74.11 2.8462 2 2 2 31.50 20.40 2.8399 -1 1 3 31.85 17.95 2.8096 2 5 0 31.88 1.68 2.8072 1 0 3 31.98 1.90 2.7989 -1 5 2 32.18 39.10 2.7817 -2 3 2 32.45 3.13 2.7593 1 5 2 32.52 11.69 2.7535 -1 2 3 32.61 4.60 2.7457 0 3 3 33.11 34.21 2.7055 2 3 2 33.15 4.06 2.7024 -2 5 1 33.21 1.85 2.6974 1 2 3 33.46 16.38 2.6781 3 1 0 34.06 12.63 2.6322 1 7 0 34.15 4.63 2.6254 -1 3 3 34.42 10.45 2.6053 3 2 0 34.47 8.42 2.6022 -2 4 2 34.87 2.84 2.5726 0 4 3 35.25 2.32 2.5458 3 1 1 35.34 5.68 2.5395 2 4 2 35.40 6.31 2.5359 -1 7 1 35.42 5.23 2.5346 2 6 0 35.53 3.70 2.5267 -1 6 2 35.61 1.36 2.5209 1 7 1 35.96 4.16 2.4975 1 6 2 35.98 1.08 2.4960 3 3 0 36.18 2.45 2.4829 3 2 1 36.33 1.40 2.4729 -1 4 3 37.02 1.31 2.4281 2 6 1 37.05 2.66 2.4265 -3 3 1 37.22 1.44 2.4154 -2 5 2 37.60 1.54 2.3923 -2 2 3 37.61 3.15 2.3918 0 5 3 37.67 2.11 2.3879 3 3 1 37.91 78.99 2.3733 0 7 2 38.07 11.49 2.3639 3 4 0 38.27 2.26 2.3521 0 8 1 38.44 1.42 2.3421 -3 1 2 38.61 15.79 2.3322 1 8 0 39.09 5.35 2.3045 -3 4 1 39.26 1.40 2.2946 2 7 0 39.37 8.11 2.2888 -1 7 2 39.66 31.91 2.2724 0 0 4 39.68 4.00 2.2714 3 4 1 39.76 5.75 2.2670 1 7 2 39.81 2.25 2.2643 -1 8 1 39.94 3.63 2.2571 0 1 4 40.23 1.78 2.2418 2 3 3 40.47 3.54 2.2289 3 2 2 40.69 4.54 2.2174 -3 3 2 40.74 1.85 2.2147 2 7 1 40.77 4.88 2.2130 0 2 4 41.83 5.76 2.1594 3 3 2 41.96 2.65 2.1532 -1 2 4 42.01 1.48 2.1505 -1 6 3 42.10 2.57 2.1464 0 8 2 42.15 1.52 2.1440 3 5 1 42.57 1.56 2.1235 1 6 3 42.71 1.28 2.1172 1 2 4 42.95 2.31 2.1056 0 9 1 43.26 1.76 2.0913 1 9 0 43.28 1.07 2.0903 -1 3 4 43.44 4.18 2.0832 -1 8 2 43.56 7.92 2.0777 3 6 0 43.68 2.35 2.0721 3 4 2 43.80 2.95 2.0667 1 8 2 43.86 1.64 2.0644 -2 7 2 44.01 3.09 2.0573 1 3 4 44.35 1.69 2.0425 -2 8 1 44.38 5.36 2.0410 -3 1 3 44.48 1.95 2.0370 -3 6 1 44.54 1.49 2.0341 1 9 1 44.58 2.34 2.0327 2 7 2 44.69 2.17 2.0278 4 0 0 44.71 1.03 2.0269 2 8 1 44.92 8.17 2.0180 -3 5 2 44.94 2.44 2.0169 4 1 0 45.06 1.36 2.0119 -2 0 4 45.09 5.52 2.0108 -1 4 4 45.15 11.40 2.0082 -3 2 3 45.32 2.15 2.0012 -2 1 4 45.39 1.37 1.9981 -1 7 3 45.70 4.27 1.9853 4 2 0 45.79 4.16 1.9814 1 4 4 45.92 2.42 1.9763 1 7 3 45.98 6.44 1.9740 3 5 2 46.21 9.62 1.9647 -2 6 3 46.40 6.99 1.9569 -3 3 3 46.47 1.29 1.9543 2 0 4 46.47 2.71 1.9542 0 9 2 46.50 1.19 1.9531 -4 2 1 46.63 5.51 1.9480 0 10 0 46.71 5.73 1.9445 2 1 4 47.30 4.16 1.9217 -2 3 4 47.33 13.69 1.9208 -1 5 4 47.62 3.25 1.9098 -2 8 2 47.62 17.07 1.9095 2 9 0 47.65 11.90 1.9085 -3 6 2 47.72 1.75 1.9058 -4 3 1 47.75 1.41 1.9048 0 10 1 47.94 1.73 1.8975 3 3 3 48.01 8.87 1.8952 1 5 4 48.11 4.84 1.8913 -3 4 3 48.29 4.65 1.8846 2 8 2 48.53 4.41 1.8758 -4 0 2 48.56 1.75 1.8748 -2 9 1 48.64 8.91 1.8720 4 4 0 48.66 1.72 1.8714 2 3 4 48.66 15.88 1.8712 3 6 2 48.77 6.88 1.8671 -4 1 2 48.90 1.27 1.8627 2 9 1 49.22 1.75 1.8514 1 10 1 49.36 2.98 1.8464 -2 7 3 49.40 3.58 1.8450 -4 4 1 49.56 5.05 1.8394 1 8 3 49.61 1.16 1.8374 3 4 3 49.86 4.62 1.8288 4 0 2 50.10 6.85 1.8208 4 1 2 50.31 6.80 1.8137 2 4 4 50.61 1.81 1.8036 1 6 4 50.73 7.75 1.7996 -3 7 2 50.76 4.95 1.7988 4 5 0 50.80 5.62 1.7974 4 2 2 51.11 1.04 1.7871 0 2 5 51.26 2.01 1.7824 -3 8 1 51.62 1.36 1.7706 -2 9 2 51.70 2.95 1.7681 3 7 2 51.88 2.31 1.7623 -3 1 4 51.92 6.93 1.7612 1 0 5 51.94 8.42 1.7604 4 3 2 52.08 7.06 1.7559 2 10 0 52.13 1.35 1.7545 4 5 1 52.15 3.89 1.7540 1 1 5 52.17 2.20 1.7533 -1 10 2 52.25 2.29 1.7506 0 3 5 52.26 1.62 1.7505 2 9 2 52.38 4.68 1.7468 2 5 4 52.49 3.69 1.7435 1 10 2 52.56 4.18 1.7410 -3 2 4 52.66 2.67 1.7382 0 11 1 52.82 3.13 1.7331 1 2 5 52.92 1.43 1.7302 1 11 0 52.94 1.58 1.7296 -1 7 4 53.26 5.20 1.7199 4 6 0 53.46 4.60 1.7141 1 9 3 53.57 1.21 1.7108 1 7 4 53.74 1.30 1.7058 -4 1 3 53.76 1.73 1.7052 2 8 3 53.78 5.45 1.7046 3 1 4 53.83 1.53 1.7031 0 4 5 53.94 1.01 1.6998 1 3 5 54.29 2.75 1.6897 3 9 0 54.44 1.00 1.6854 3 2 4 54.71 3.58 1.6776 -1 4 5 54.83 3.78 1.6744 2 6 4 54.84 2.79 1.6742 -2 1 5 55.07 3.40 1.6676 -3 9 1 55.23 1.63 1.6631 -3 4 4 55.30 1.17 1.6614 0 8 4 55.50 1.74 1.6558 -4 3 3 55.54 1.22 1.6547 3 3 4 55.71 2.95 1.6501 0 11 2 55.80 1.39 1.6474 0 5 5 55.85 2.54 1.6461 -2 10 2 56.12 6.70 1.6389 4 7 0 56.24 1.47 1.6356 -1 8 4 56.44 1.50 1.6304 -2 7 4 56.46 4.27 1.6299 2 10 2 56.57 1.85 1.6268 -2 3 5 56.67 4.10 1.6243 -1 5 5 56.71 2.95 1.6233 0 12 0 56.80 3.02 1.6209 -1 11 2 56.85 2.56 1.6197 1 8 4 57.05 2.04 1.6144 3 4 4 57.17 1.02 1.6111 -3 5 4 57.35 6.25 1.6065 -5 0 1 57.59 1.09 1.6004 1 10 3 57.64 2.48 1.5993 2 7 4 57.69 1.02 1.5980 0 12 1 58.07 1.67 1.5885 2 3 5 58.16 1.70 1.5862 0 6 5 58.20 2.89 1.5851 -5 2 1 58.66 4.68 1.5739 5 3 0 58.79 1.80 1.5707 4 4 3 59.00 2.66 1.5655 -1 6 5 59.30 1.51 1.5582 4 8 0 59.49 1.50 1.5537 -3 6 4 59.54 1.81 1.5527 2 4 5 59.95 1.77 1.5430 -2 5 5 60.42 2.96 1.5321 1 9 4 60.56 2.59 1.5289 0 11 3 60.87 1.78 1.5219 2 11 2 61.23 2.19 1.5138 3 6 4 61.38 1.90 1.5104 0 1 6 61.61 4.86 1.5054 -1 12 2 61.69 1.97 1.5036 -1 7 5 61.89 3.52 1.4992 1 12 2 61.96 1.75 1.4976 5 5 0 62.13 1.06 1.4940 -1 1 6 62.14 1.62 1.4938 5 2 2 62.22 1.12 1.4920 -3 3 5 62.41 1.54 1.4881 4 0 4 62.74 1.30 1.4810 -1 2 6 62.83 3.22 1.4790 0 10 4 63.09 3.92 1.4736 -2 9 4 63.15 5.37 1.4723 -5 4 2 63.21 1.44 1.4710 4 2 4 63.43 1.39 1.4665 -3 11 1 63.58 1.64 1.4633 1 2 6 63.62 1.23 1.4626 3 9 3 63.63 3.28 1.4622 -3 4 5 63.82 1.47 1.4584 -4 7 3 63.90 1.66 1.4567 0 8 5 64.08 2.36 1.4531 1 13 1 64.21 2.40 1.4505 2 9 4 64.27 1.28 1.4493 1 10 4 64.55 3.29 1.4437 5 4 2 64.58 1.77 1.4431 1 3 6 64.70 1.05 1.4406 -1 8 5 64.94 1.88 1.4359 -2 12 2 65.60 3.22 1.4231 4 4 4 65.63 2.02 1.4226 2 11 3 65.89 1.09 1.4175 -4 9 2 65.96 1.20 1.4162 1 4 6 66.33 1.15 1.4093 5 5 2 66.52 1.54 1.4056 2 13 0 66.63 1.01 1.4036 2 0 6 66.74 1.13 1.4015 5 7 0 66.85 2.63 1.3995 -2 10 4 66.99 1.66 1.3969 4 9 2 67.11 1.21 1.3948 -5 6 2 67.26 1.10 1.3921 0 9 5 67.32 1.18 1.3909 -4 6 4 67.58 1.55 1.3862 -3 6 5 67.96 1.55 1.3793 -3 12 1 67.98 1.72 1.3790 5 7 1 68.41 1.87 1.3714 1 14 0 68.47 1.13 1.3704 5 6 2 68.71 1.50 1.3661 1 9 5 69.54 1.68 1.3519 6 0 0 70.08 1.00 1.3427 -3 7 5 70.20 1.03 1.3408 -3 11 3 70.30 1.31 1.3390 6 2 0 70.61 1.02 1.3339 4 11 0 70.82 1.14 1.3306 0 7 6 71.01 1.10 1.3273 -2 9 5 71.15 1.59 1.3252 -4 4 5 71.41 1.06 1.3209 0 12 4 71.67 1.21 1.3168 -1 10 5 71.75 2.05 1.3155 4 11 1 71.78 1.21 1.3150 -1 14 2 71.83 1.31 1.3143 -5 3 4 71.95 1.26 1.3123 2 11 4 71.96 1.38 1.3122 4 7 4 72.06 2.28 1.3106 3 13 0 72.45 1.42 1.3046 -2 14 1 72.86 1.19 1.2981 5 9 0 73.40 1.01 1.2900 -5 9 1 73.55 2.25 1.2877 -4 11 2 73.63 4.50 1.2865 -5 7 3 73.64 1.58 1.2863 0 8 6 73.65 1.48 1.2863 -1 1 7 73.91 1.21 1.2823 1 15 0 74.60 1.94 1.2722 4 11 2 74.87 1.09 1.2682 -3 5 6 75.10 1.16 1.2649 -3 13 2 75.14 1.83 1.2644 -1 3 7 75.88 1.06 1.2538 3 13 2 76.08 1.75 1.2510 -3 9 5 77.09 1.99 1.2372 3 14 0 77.41 2.39 1.2328 5 5 4 77.44 1.15 1.2324 1 15 2 77.48 1.25 1.2319 0 5 7 77.52 3.44 1.2314 -5 0 5 78.09 1.21 1.2238 2 15 1 79.22 1.61 1.2091 3 6 6 80.05 1.31 1.1987 -4 8 5 81.37 1.72 1.1825 4 10 4 81.78 1.16 1.1777 -3 2 7 82.04 2.19 1.1746 4 3 6 82.79 2.42 1.1658 6 7 2 82.80 2.51 1.1658 -2 6 7 83.35 1.91 1.1595 1 7 7 83.90 1.40 1.1533 3 1 7 83.99 1.09 1.1523 -6 8 2 84.30 1.02 1.1488 3 8 6 84.66 3.02 1.1448 6 0 4 85.01 1.26 1.1410 -4 14 1 86.29 1.01 1.1273 3 13 4 87.05 1.29 1.1195 -6 9 2 87.15 1.29 1.1184 -2 13 5 87.29 1.26 1.1170 1 16 3 88.56 1.26 1.1042 6 9 2 89.11 1.37 1.0989 1 9 7 89.63 1.70 1.0938 -3 14 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.