Polybasite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R061052 Evain M, Bindi L, Menchetti S Acta Crystallographica B62 (2006) 447-456 Structural compexity in minerals: twinning, polytypism and disorder in the crystal structure of polybasite, (Ag,Cu)16(Sb,As)2S11 Sample: T = 100 K Sample: polytype 222 Locality: Hidalgo, Mexico CELL PARAMETERS: 26.2030 15.1330 23.8950 90.000 89.996 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Sb 0.16691 0.24468 0.04317 1.000 0.755 Sb 0.16495 0.75956 0.04531 1.000 0.785 Sb 0.42279 -0.00463 0.04458 1.000 0.734 Sb 0.41010 0.50144 0.04556 1.000 0.718 Ag 0.03265 0.15019 0.05067 1.000 1.204 Ag 0.04411 0.35807 0.06687 1.000 1.682 Ag 0.04367 0.62582 0.07179 0.629 1.445 Cu 0.04367 0.62582 0.07179 0.371 1.445 Ag 0.02949 0.86029 0.05571 1.000 1.264 Ag 0.16341 0.00236 0.07795 1.000 1.413 Ag 0.18568 0.50214 0.04781 1.000 1.062 Ag 0.28893 0.10133 0.05286 1.000 1.067 Ag 0.28366 0.37619 0.06492 1.000 1.428 Ag 0.28776 0.62742 0.06453 1.000 1.668 Ag 0.28782 0.90120 0.05781 1.000 1.218 Ag 0.43191 0.25277 0.05661 1.000 1.302 Ag 0.41473 0.74569 0.06274 1.000 2.306 Ag 0.16136 0.00334 0.20404 1.000 1.367 Ag 0.34606 0.02735 0.17942 1.000 2.195 Ag 0.46076 0.00332 0.19763 1.000 1.308 Ag 0.09979 0.19379 0.19995 1.000 1.551 Ag 0.22299 0.17223 0.19582 1.000 1.432 Ag 0.41209 0.20694 0.18710 1.000 1.415 Ag 0.05294 0.37623 0.19771 1.000 1.171 Ag 0.17400 0.37194 0.19025 1.000 1.429 Ag 0.29031 0.36252 0.19557 1.000 1.458 Ag 0.40081 0.42196 0.19368 1.000 1.463 Ag 0.06107 0.63423 0.19347 1.000 1.469 Ag 0.18582 0.63050 0.18493 1.000 1.753 Ag 0.30915 0.60887 0.18989 1.000 1.858 Ag 0.46596 0.59302 0.18331 1.000 2.092 Ag 0.01979 0.90541 0.18484 1.000 1.637 Ag 0.13309 0.80839 0.19781 1.000 1.721 Ag 0.25624 0.84547 0.19081 1.000 3.979 Ag 0.41597 0.80262 0.18696 1.000 1.585 Cu 0.00000 0.23886 0.25000 1.000 0.766 Cu 0.00000 0.75503 0.25000 1.000 1.003 Cu 0.24135 0.50395 0.24890 1.000 0.845 S 0.11844 0.14076 0.09828 1.000 0.979 S 0.13520 0.37545 0.08965 1.000 0.924 S 0.24561 0.23559 0.09666 1.000 0.758 S 0.13478 0.62719 0.09082 1.000 0.987 S 0.11857 0.86442 0.10367 1.000 1.066 S 0.24456 0.76115 0.09706 1.000 0.971 S 0.49861 -0.00273 0.10515 1.000 1.011 S 0.37890 0.11781 0.08808 1.000 0.805 S 0.37867 0.37455 0.09860 1.000 0.892 S 0.49477 0.50546 0.08729 1.000 0.782 S 0.37878 0.61442 0.10859 1.000 1.050 S 0.37553 0.88766 0.09824 1.000 1.003 S 0.22726 -0.00277 0.00135 1.000 1.224 S 0.48778 0.77813 -0.00040 1.000 2.195 S 0.07259 0.01881 0.23137 1.000 0.766 S 0.24775 0.00902 0.16066 1.000 0.766 S 0.00440 0.24792 0.15961 1.000 0.750 S 0.32644 0.22384 0.22820 1.000 0.711 S 0.10304 0.50215 0.22999 1.000 0.695 S 0.24470 0.49395 0.15820 1.000 0.695 S 0.00012 0.74821 0.15950 1.000 0.679 S 0.33157 0.75747 0.23146 1.000 0.553 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 24 +/- 13 +/- 21 MAX. ABS. INTENSITY / VOLUME**2: 42.60119172 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.40 16.55 11.9475 0 0 2 13.51 4.99 6.5523 2 2 0 13.52 2.61 6.5507 4 0 0 13.86 1.40 6.3915 3 1 2 13.86 1.60 6.3911 -3 1 2 14.83 9.88 5.9738 0 0 4 15.42 3.41 5.7449 -2 2 2 15.43 1.81 5.7442 4 0 2 19.40 3.42 4.5757 1 3 2 19.40 3.36 4.5746 -5 1 2 24.49 4.50 3.6343 5 3 0 24.50 2.68 3.6338 7 1 0 24.68 2.13 3.6067 0 4 2 24.69 1.30 3.6060 6 2 2 24.69 1.91 3.6059 -6 2 2 24.78 2.60 3.5929 -5 3 1 24.78 1.01 3.5924 -7 1 1 25.27 1.21 3.5239 -3 1 6 25.62 2.42 3.4774 -2 4 2 26.19 2.27 3.4032 2 2 6 26.19 1.89 3.4031 -2 2 6 26.19 1.18 3.4031 4 0 6 26.96 1.23 3.3067 2 4 3 26.97 1.57 3.3063 -5 3 3 26.97 2.15 3.3061 7 1 3 27.22 9.65 3.2761 4 4 0 27.23 3.66 3.2754 8 0 0 27.91 6.40 3.1962 0 4 4 27.92 5.65 3.1957 6 2 4 27.92 6.25 3.1956 -6 2 4 28.25 15.66 3.1595 4 4 2 28.25 49.05 3.1595 -4 4 2 28.25 25.08 3.1589 8 0 2 28.25 9.47 3.1588 -8 0 2 28.75 1.26 3.1051 -2 4 4 28.75 1.54 3.1049 5 3 4 28.76 1.99 3.1044 -7 1 4 29.91 100.00 2.9869 0 0 8 29.96 1.07 2.9825 -7 3 1 29.96 6.52 2.9824 8 2 1 30.66 3.36 2.9157 1 5 2 30.66 15.58 2.9157 -1 5 2 30.67 4.96 2.9152 7 3 2 30.67 14.70 2.9151 -7 3 2 31.14 10.88 2.8726 4 4 4 31.14 43.92 2.8725 -4 4 4 31.14 24.27 2.8721 8 0 4 31.14 5.33 2.8719 -8 0 4 31.28 4.10 2.8598 3 5 0 31.29 5.98 2.8590 9 1 0 31.51 2.16 2.8392 -6 4 1 31.82 9.68 2.8123 8 2 3 31.82 5.77 2.8122 -8 2 3 32.18 1.73 2.7812 3 5 2 32.19 3.88 2.7812 -3 5 2 32.19 5.41 2.7806 9 1 2 32.96 1.83 2.7178 2 2 8 32.96 2.87 2.7178 -2 2 8 32.96 1.43 2.7176 -4 0 8 33.29 1.38 2.6913 6 4 3 33.29 2.81 2.6913 -6 4 3 33.30 1.42 2.6910 9 1 3 33.36 13.42 2.6856 1 5 4 33.36 11.53 2.6856 -1 5 4 33.37 14.82 2.6853 7 3 4 33.37 13.71 2.6852 -7 3 4 34.78 2.19 2.5795 3 5 4 34.78 2.78 2.5794 -3 5 4 34.78 1.12 2.5792 -6 4 4 34.79 2.01 2.5789 9 1 4 34.79 1.83 2.5788 -9 1 4 35.08 1.32 2.5578 4 2 8 35.08 1.97 2.5577 5 1 8 35.27 4.30 2.5445 8 2 5 35.28 7.63 2.5443 -8 2 5 35.48 25.18 2.5301 4 4 6 35.48 28.41 2.5300 -4 4 6 35.48 14.74 2.5298 8 0 6 35.49 10.30 2.5296 -8 0 6 35.60 1.53 2.5222 0 6 0 35.60 6.47 2.5216 9 3 0 35.81 1.23 2.5077 9 3 1 36.42 3.31 2.4673 9 3 2 36.42 3.01 2.4672 -9 3 2 36.62 1.03 2.4539 -3 5 5 36.62 2.85 2.4538 6 4 5 36.62 2.24 2.4537 -6 4 5 36.63 1.70 2.4534 -9 1 5 37.07 13.25 2.4251 -2 6 2 37.08 12.68 2.4247 -8 4 2 37.08 13.43 2.4245 10 2 2 37.08 1.28 2.4245 -10 2 2 37.48 12.27 2.3996 1 5 6 37.48 9.37 2.3993 7 3 6 38.40 7.58 2.3443 0 4 8 38.40 5.66 2.3442 6 2 8 38.40 3.83 2.3440 -6 2 8 38.76 5.17 2.3229 3 5 6 38.77 1.31 2.3229 -3 5 6 38.77 7.40 2.3224 -9 1 6 39.01 1.21 2.3092 7 5 2 39.01 1.24 2.3087 -11 1 2 39.03 1.02 2.3076 -2 4 8 39.03 2.28 2.3076 5 3 8 39.03 1.32 2.3075 -5 3 8 39.55 2.68 2.2786 3 1 10 39.55 2.20 2.2785 -3 1 10 39.97 4.63 2.2558 -8 2 7 40.17 3.05 2.2449 2 2 10 40.17 1.50 2.2448 -4 0 10 40.88 19.24 2.2073 4 4 8 40.89 8.61 2.2072 -4 4 8 40.89 3.07 2.2071 8 0 8 40.89 9.78 2.2069 -8 0 8 41.18 1.17 2.1921 6 4 7 41.34 1.22 2.1841 6 6 0 41.94 1.28 2.1540 11 3 0 41.98 3.01 2.1522 1 3 10 41.98 1.80 2.1520 -5 1 10 42.06 1.65 2.1485 -6 6 2 42.12 2.17 2.1454 10 4 1 42.15 1.55 2.1438 -5 3 9 42.64 4.38 2.1203 1 7 2 42.65 1.03 2.1199 -10 4 2 42.65 4.00 2.1198 -11 3 2 42.67 2.52 2.1190 1 5 8 42.67 1.09 2.1190 -1 5 8 42.67 2.49 2.1188 7 3 8 42.68 2.23 2.1187 -7 3 8 43.01 3.90 2.1032 2 6 6 43.01 2.94 2.1030 8 4 6 43.02 2.61 2.1027 -10 2 6 43.51 1.08 2.0798 -1 7 3 43.83 1.38 2.0657 3 5 8 43.83 2.48 2.0654 9 1 8 43.84 2.09 2.0653 -9 1 8 44.15 6.34 2.0513 6 6 4 44.16 2.66 2.0508 -12 0 4 44.86 5.86 2.0203 0 4 10 44.87 5.39 2.0202 6 2 10 44.87 6.74 2.0201 -6 2 10 45.43 1.06 1.9966 -5 3 10 45.55 1.59 1.9913 0 0 12 45.83 1.84 1.9799 -3 7 4 45.84 1.05 1.9797 9 5 4 45.84 2.34 1.9796 -9 5 4 47.07 5.21 1.9305 -4 4 10 47.07 3.50 1.9305 8 0 10 47.17 1.15 1.9268 9 3 8 47.48 2.71 1.9150 6 6 6 47.70 1.41 1.9065 2 6 8 47.70 2.09 1.9065 -2 6 8 47.71 1.62 1.9063 10 2 8 47.71 1.22 1.9062 -10 2 8 47.74 2.33 1.9052 4 0 12 47.74 3.17 1.9052 -2 2 12 48.01 2.13 1.8950 -1 7 6 48.02 2.30 1.8947 11 3 6 48.10 16.12 1.8916 0 8 0 48.11 27.34 1.8912 12 4 0 48.67 1.71 1.8707 -1 5 10 48.68 1.74 1.8705 -7 3 10 48.74 2.82 1.8684 0 8 2 48.75 3.03 1.8679 12 4 2 48.75 2.92 1.8679 -12 4 2 49.28 1.16 1.8491 -13 3 2 49.72 1.33 1.8336 -3 5 10 49.73 1.60 1.8335 9 1 10 50.82 1.39 1.7965 -10 6 2 51.86 1.28 1.7631 6 6 8 51.87 1.02 1.7627 -12 0 8 51.93 1.25 1.7607 8 2 11 52.40 1.16 1.7462 -7 1 12 52.64 1.50 1.7387 4 8 4 52.66 1.33 1.7382 -14 2 4 52.74 1.38 1.7357 9 7 0 52.78 1.15 1.7345 9 3 10 52.78 1.39 1.7344 -9 3 10 53.27 1.32 1.7196 -2 6 10 53.28 1.61 1.7195 10 2 10 53.28 2.27 1.7194 -8 4 10 53.34 2.60 1.7176 -9 7 2 53.35 2.63 1.7173 15 1 2 53.64 2.79 1.7087 0 8 6 53.65 3.48 1.7084 12 4 6 53.65 2.71 1.7083 -12 4 6 53.88 6.59 1.7016 -4 4 12 53.88 3.49 1.7015 8 0 12 54.07 1.07 1.6960 -6 8 3 54.14 1.26 1.6940 13 3 6 55.17 1.15 1.6650 3 1 14 55.34 2.00 1.6602 1 5 12 55.34 1.61 1.6602 -1 5 12 55.34 1.82 1.6601 7 3 12 55.34 1.86 1.6600 -7 3 12 55.65 1.41 1.6517 2 2 14 56.15 1.77 1.6381 8 8 0 56.40 1.03 1.6315 -6 8 5 56.72 2.14 1.6229 8 8 2 56.72 1.68 1.6229 -8 8 2 56.74 2.25 1.6225 -16 0 2 57.13 1.15 1.6121 6 6 10 57.68 4.08 1.5981 0 8 8 57.69 3.38 1.5979 12 4 8 57.70 3.60 1.5978 -12 4 8 57.96 1.90 1.5911 -9 7 6 57.97 1.00 1.5908 -15 1 6 58.42 5.63 1.5798 8 8 4 58.43 1.45 1.5794 -16 0 4 58.90 1.11 1.5681 -8 2 13 59.54 1.04 1.5526 -4 8 8 59.55 1.43 1.5524 -10 6 8 59.55 1.17 1.5523 14 2 8 59.57 1.15 1.5519 -2 6 12 59.58 1.04 1.5517 -8 4 12 60.90 1.42 1.5213 10 8 2 61.18 3.54 1.5149 8 8 6 61.18 1.20 1.5149 -8 8 6 61.19 1.06 1.5147 16 0 6 61.19 1.13 1.5146 -16 0 6 61.23 5.83 1.5137 4 4 14 61.24 2.92 1.5137 -4 4 14 61.24 1.55 1.5137 8 0 14 61.24 2.31 1.5136 -8 0 14 61.59 1.37 1.5057 -17 1 3 61.82 1.47 1.5007 9 7 8 62.16 3.52 1.4934 0 0 16 62.24 1.27 1.4915 -2 10 2 62.58 1.81 1.4843 1 5 14 62.58 1.25 1.4843 7 3 14 62.64 1.14 1.4831 0 8 10 62.64 1.52 1.4830 12 4 10 62.65 1.17 1.4829 -12 4 10 63.74 1.45 1.4601 17 1 5 64.93 2.20 1.4363 8 8 8 64.93 3.72 1.4362 -8 8 8 64.94 1.69 1.4360 16 0 8 66.48 1.00 1.4064 2 10 6 67.42 1.45 1.3891 0 4 16 68.78 1.38 1.3648 1 11 2 68.80 1.18 1.3645 -17 5 2 69.12 1.08 1.3589 4 4 16 69.95 1.34 1.3449 6 6 14 70.39 1.33 1.3375 1 5 16 70.39 1.30 1.3375 7 3 16 72.88 1.01 1.2979 5 7 14 74.58 1.08 1.2724 -2 10 10 74.60 1.63 1.2722 -16 4 10 75.09 2.73 1.2651 8 8 12 77.49 1.90 1.2317 -4 12 2 77.51 1.87 1.2315 -16 8 2 78.98 1.60 1.2123 20 4 4 80.37 1.33 1.1948 0 0 20 80.67 1.38 1.1910 1 11 10 81.38 1.49 1.1825 4 12 6 81.39 1.14 1.1823 16 8 6 82.44 1.13 1.1700 -8 4 18 87.48 1.23 1.1151 -18 6 10 89.81 1.02 1.0920 12 12 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.