Lorandite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110055 Balic-Zunic T, Makovicky E, Moelo Y Neues Jahrbuch fur Mineralogie, Abhandlungen 168 (1995) 213-235 Contributions to the crystal chemistry of thallium sulphosalts III. The crystal structure of lorandite (TlAsS2) and its relation to weissbergite (TlSbS2) Locality: Crven Dol, Allchar, Republic of Macedonia _database_code_amcsd 0014720 CELL PARAMETERS: 12.3310 11.3260 6.1260 90.000 104.490 90.000 SPACE GROUP: P2_1/a ATOM X Y Z OCCUPANCY ISO(B) Tl 0.05230 0.31210 0.16280 1.000 2.156 Tl 0.10110 0.05570 0.73560 1.000 1.998 As 0.19480 0.83510 0.22700 1.000 1.263 As 0.13530 0.58630 0.53400 1.000 1.500 S 0.12200 0.31100 0.71500 1.000 1.579 S 0.15100 0.55700 0.18800 1.000 1.500 S 0.16700 0.78800 0.57500 1.000 1.105 S 0.18300 0.03900 0.27100 1.000 1.895 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 10 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 44.26262746 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.77 9.49 8.2168 1 1 0 14.84 14.87 5.9694 2 0 0 16.79 22.74 5.2808 2 1 0 16.86 20.71 5.2580 -1 1 1 17.33 1.15 5.1166 1 2 0 18.26 2.83 4.8590 -2 0 1 19.88 3.48 4.4654 -2 1 1 19.91 5.57 4.4586 1 1 1 21.63 4.92 4.1084 2 2 0 21.69 29.28 4.0976 -1 2 1 21.70 11.82 4.0959 0 2 1 23.64 11.35 3.7629 2 0 1 23.70 8.26 3.7546 3 1 0 24.13 63.96 3.6876 -2 2 1 24.16 89.34 3.6838 1 2 1 24.73 63.57 3.5996 1 3 0 24.89 100.00 3.5768 -3 1 1 24.93 63.18 3.5710 2 1 1 27.39 3.22 3.2560 3 2 0 27.96 1.02 3.1907 2 3 0 28.02 40.85 3.1849 0 3 1 28.44 5.66 3.1380 -3 2 1 28.48 7.74 3.1341 2 2 1 29.94 21.69 2.9847 4 0 0 29.96 1.51 2.9826 -4 0 1 29.97 7.73 2.9812 -2 3 1 29.99 16.77 2.9792 1 3 1 30.11 10.47 2.9682 -2 0 2 30.13 41.45 2.9656 0 0 2 30.23 23.96 2.9568 -1 1 2 30.98 62.46 2.8862 4 1 0 31.05 23.01 2.8800 3 1 1 31.15 60.82 2.8713 -2 1 2 31.18 7.86 2.8689 0 1 2 32.50 79.62 2.7551 1 4 0 32.70 8.17 2.7389 3 3 0 33.25 7.96 2.6942 -1 2 2 33.60 5.12 2.6676 -3 3 1 33.63 4.44 2.6652 2 3 1 33.81 5.22 2.6515 -3 1 2 33.86 7.01 2.6477 1 1 2 33.95 16.32 2.6404 4 2 0 33.97 21.41 2.6390 -4 2 1 34.01 5.16 2.6357 3 2 1 34.10 1.31 2.6290 -2 2 2 34.13 1.54 2.6271 0 2 2 35.11 1.03 2.5557 -1 4 1 36.62 1.22 2.4541 1 2 2 36.95 6.39 2.4329 4 0 1 37.00 9.57 2.4295 -4 0 2 37.07 16.51 2.4251 2 0 2 37.77 2.24 2.3817 -5 1 1 37.82 9.87 2.3786 4 1 1 37.82 6.17 2.3786 -1 3 2 37.88 14.24 2.3754 -4 1 2 38.46 7.96 2.3404 -4 3 1 38.53 1.73 2.3364 5 1 0 38.58 6.20 2.3334 -2 3 2 38.61 2.08 2.3321 0 3 2 39.04 43.48 2.3071 3 4 0 39.82 1.15 2.2640 -3 4 1 40.30 3.21 2.2379 -5 2 1 40.35 12.75 2.2353 4 2 1 40.46 1.29 2.2293 2 2 2 40.53 5.47 2.2255 1 5 0 40.82 4.59 2.2108 -3 3 2 40.86 8.55 2.2085 1 3 2 41.02 9.90 2.2002 5 2 0 42.69 3.69 2.1178 2 5 0 42.72 3.53 2.1164 -1 5 1 42.73 6.29 2.1161 0 5 1 43.02 3.13 2.1025 -5 1 2 43.10 9.92 2.0987 3 1 2 43.53 44.90 2.0792 -1 4 2 44.11 5.90 2.0531 -2 5 1 44.13 4.92 2.0524 1 5 1 44.14 3.05 2.0520 3 4 1 44.24 10.66 2.0472 -6 0 1 44.25 7.25 2.0470 -5 3 1 44.29 1.37 2.0450 4 3 1 44.40 9.96 2.0404 2 3 2 44.92 8.22 2.0180 5 3 0 45.00 1.15 2.0146 -6 1 1 45.29 9.83 2.0022 -1 1 3 45.39 2.94 1.9983 3 2 2 45.90 5.29 1.9770 0 0 3 46.11 7.54 1.9686 3 5 0 46.22 8.24 1.9643 -3 4 2 46.33 1.26 1.9598 6 1 0 46.59 5.32 1.9493 -3 1 3 46.64 8.01 1.9476 0 1 3 46.79 1.16 1.9416 -3 5 1 46.81 5.42 1.9407 2 5 1 47.48 8.25 1.9150 -2 2 3 48.28 5.09 1.8849 -6 0 2 48.45 4.16 1.8788 -4 0 3 48.75 2.70 1.8681 -3 2 3 48.79 3.19 1.8666 0 2 3 48.93 18.35 1.8615 -5 3 2 48.99 5.58 1.8593 -6 1 2 49.00 6.65 1.8588 3 3 2 49.08 1.66 1.8560 4 1 2 49.16 1.75 1.8535 -4 1 3 49.35 2.12 1.8467 -5 4 1 49.43 1.00 1.8438 -4 4 2 50.08 2.95 1.8213 -1 5 2 50.60 6.36 1.8039 -4 5 1 50.63 1.97 1.8029 3 5 1 50.70 4.90 1.8007 -2 5 2 50.73 7.74 1.7997 -6 3 1 50.75 5.48 1.7989 -1 6 1 50.76 3.29 1.7988 0 6 1 50.78 4.11 1.7980 5 3 1 50.98 1.66 1.7913 -2 3 3 51.07 1.02 1.7884 -6 2 2 51.16 5.06 1.7855 4 2 2 51.23 1.48 1.7832 -4 2 3 51.30 1.32 1.7811 1 2 3 51.97 7.03 1.7595 -2 6 1 51.98 4.43 1.7591 1 6 1 52.00 12.67 1.7585 6 0 1 52.23 3.29 1.7514 0 3 3 52.26 1.61 1.7506 2 0 3 52.52 2.49 1.7425 -3 5 2 52.55 3.29 1.7414 1 5 2 52.62 6.63 1.7394 -7 1 1 52.83 1.29 1.7329 -5 1 3 53.76 4.65 1.7050 3 4 2 54.38 2.65 1.6873 2 6 1 54.40 1.57 1.6865 7 1 0 54.41 3.37 1.6864 -6 3 2 54.56 5.33 1.6820 -4 3 3 54.60 3.75 1.6809 -7 2 1 54.62 6.78 1.6802 1 3 3 54.65 1.24 1.6794 6 2 1 54.81 5.50 1.6750 -5 2 3 55.38 2.03 1.6589 -5 5 1 55.43 20.45 1.6577 5 4 1 55.51 6.92 1.6554 2 5 2 55.63 4.10 1.6521 -1 4 3 55.73 2.49 1.6494 5 1 2 56.34 6.84 1.6331 7 2 0 56.76 3.40 1.6220 -3 4 3 56.85 1.49 1.6197 -6 0 3 57.48 3.75 1.6033 -6 1 3 57.59 4.99 1.6005 3 1 3 57.79 3.30 1.5954 4 6 0 57.79 1.62 1.5954 -7 3 1 57.83 2.07 1.5943 3 6 1 57.91 1.20 1.5924 0 6 2 58.08 4.18 1.5882 2 3 3 59.16 5.24 1.5617 2 7 0 59.19 2.75 1.5611 -1 7 1 59.35 1.32 1.5572 -6 2 3 59.42 7.91 1.5555 -5 5 2 59.49 1.17 1.5539 3 5 2 59.59 4.20 1.5514 1 6 2 60.29 1.33 1.5351 -2 7 1 60.30 1.22 1.5348 1 7 1 60.45 2.22 1.5315 -2 0 4 60.63 3.54 1.5273 -8 1 1 61.00 4.50 1.5188 -6 5 1 61.05 2.29 1.5179 5 5 1 61.62 1.23 1.5052 -1 1 4 62.09 3.17 1.4949 -7 4 1 62.22 6.16 1.4922 -5 6 1 62.25 1.27 1.4914 4 6 1 62.26 1.56 1.4913 -8 0 2 62.28 1.46 1.4908 -5 4 3 62.34 1.00 1.4895 0 5 3 62.44 1.51 1.4873 -8 2 1 62.46 2.29 1.4868 -3 7 1 62.49 4.00 1.4862 3 3 3 62.50 1.46 1.4860 7 2 1 62.50 2.80 1.4859 4 0 3 62.59 5.52 1.4841 -4 0 4 62.65 1.54 1.4828 0 0 4 62.75 1.14 1.4808 5 6 0 62.86 1.29 1.4784 -2 2 4 62.97 2.94 1.4760 -7 1 3 63.10 5.83 1.4733 4 1 3 63.25 2.35 1.4702 0 1 4 63.38 2.42 1.4675 -3 2 4 64.43 4.40 1.4461 -4 5 3 64.49 3.19 1.4450 1 5 3 64.58 2.54 1.4431 8 2 0 64.63 1.14 1.4421 -8 2 2 64.74 2.77 1.4400 6 2 2 64.75 2.94 1.4398 -7 2 3 65.02 2.83 1.4344 0 2 4 65.46 3.24 1.4259 7 3 1 65.64 4.11 1.4224 4 7 0 65.67 1.01 1.4217 3 7 1 65.73 3.85 1.4206 -2 7 2 65.74 1.48 1.4204 0 7 2 65.91 1.94 1.4172 1 1 4 65.99 6.89 1.4158 0 8 0 66.00 1.03 1.4155 -5 6 2 66.06 1.03 1.4144 3 6 2 66.31 3.26 1.4095 -3 3 4 67.37 1.08 1.3899 -7 5 1 67.42 1.41 1.3890 6 5 1 67.49 2.51 1.3879 8 3 0 67.64 2.53 1.3852 2 5 3 67.64 1.19 1.3851 6 3 2 67.64 1.69 1.3850 1 2 4 67.71 1.24 1.3839 -2 6 3 68.06 1.11 1.3775 2 8 0 68.57 3.65 1.3685 8 0 1 68.72 1.51 1.3659 -3 6 3 68.92 1.29 1.3625 7 5 0 69.42 2.44 1.3538 -6 1 4 69.54 1.25 1.3518 2 1 4 69.81 3.30 1.3473 4 7 1 69.84 1.66 1.3467 -4 7 2 70.34 5.84 1.3383 -1 4 4 70.40 3.28 1.3375 -5 3 4 70.65 2.92 1.3332 -9 1 2 70.80 1.13 1.3307 1 6 3 70.93 4.10 1.3287 -8 2 3 71.07 1.09 1.3264 5 2 3 71.62 1.48 1.3175 9 1 0 71.72 2.21 1.3159 3 5 3 72.45 2.66 1.3045 7 2 2 73.57 1.07 1.2874 -7 6 1 73.75 3.32 1.2847 -5 6 3 74.12 1.13 1.2791 4 8 0 74.23 3.54 1.2776 0 8 2 74.30 1.92 1.2766 -5 4 4 74.84 1.06 1.2687 -2 5 4 75.01 2.29 1.2663 -1 7 3 75.06 1.69 1.2655 7 6 0 75.32 1.26 1.2618 -3 5 4 75.35 1.40 1.2614 -1 5 4 75.73 1.66 1.2559 3 2 4 76.40 1.04 1.2467 6 1 3 76.43 2.45 1.2462 8 5 0 76.58 1.00 1.2441 -7 5 3 77.40 3.13 1.2329 -9 4 1 77.69 4.64 1.2291 5 4 3 77.87 1.12 1.2268 4 7 2 77.87 1.02 1.2267 -9 2 3 78.05 2.08 1.2243 -10 1 1 78.12 1.62 1.2235 -2 0 5 78.14 2.34 1.2232 -4 8 2 78.18 2.18 1.2227 2 8 2 78.91 3.16 1.2131 -9 4 2 80.26 1.54 1.1961 -3 2 5 80.46 2.34 1.1937 -3 9 1 80.47 1.69 1.1935 2 9 1 80.81 1.59 1.1893 -2 6 4 81.60 1.13 1.1798 0 1 5 82.09 3.45 1.1741 -7 4 4 82.37 1.76 1.1707 8 6 0 82.43 1.22 1.1700 9 3 1 82.52 1.73 1.1690 6 6 2 82.59 1.12 1.1682 10 2 0 82.69 1.69 1.1670 2 5 4 82.91 1.80 1.1644 -6 8 1 83.20 1.44 1.1611 5 7 2 83.34 1.12 1.1596 4 9 0 83.37 1.42 1.1592 3 9 1 83.42 1.63 1.1586 -2 9 2 83.46 1.41 1.1582 -10 0 3 84.17 1.39 1.1502 7 1 3 84.32 1.95 1.1486 -9 4 3 85.85 1.33 1.1320 -6 8 2 85.99 1.16 1.1305 -6 2 5 86.17 3.18 1.1286 9 4 1 87.67 2.20 1.1131 -1 4 5 87.75 1.19 1.1123 -2 7 4 87.76 1.60 1.1122 10 1 1 88.20 1.32 1.1078 -7 1 5 88.27 2.31 1.1071 -8 6 3 88.69 1.30 1.1029 1 10 1 88.71 2.23 1.1028 6 8 1 88.90 1.11 1.1008 2 8 3 89.56 1.28 1.0944 4 7 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.