Chalcocite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120113 Evans H T Zeitschrift fur Kristallographie 150 (1979) 299-320 The crystal structures of low chalocite and djurleite Locality: Bristol Connecticut, USA _database_code_amcsd 0010817 CELL PARAMETERS: 15.2210 11.8910 13.4970 90.000 116.206 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Cu 0.86450 0.24960 0.29270 1.000 1.752 Cu 0.61710 0.07400 0.67650 1.000 1.906 Cu 0.61020 0.09160 0.16770 1.000 1.874 Cu 0.36280 0.24000 0.07310 1.000 1.643 Cu 0.12760 0.08490 0.94510 1.000 2.472 Cu 0.10650 0.07830 0.44290 1.000 1.854 Cu 0.93450 0.12330 0.99230 1.000 2.332 Cu 0.94140 0.14120 0.50990 1.000 2.150 Cu 0.76150 0.25040 0.41090 1.000 2.246 Cu 0.44290 0.14770 0.93480 1.000 2.068 Cu 0.42540 0.12290 0.43880 1.000 1.846 Cu 0.25780 0.23570 0.85070 1.000 2.190 Cu 0.82090 0.03580 0.68300 1.000 1.895 Cu 0.78300 0.06240 0.16710 1.000 2.610 Cu 0.02610 0.20450 0.77220 1.000 5.470 Cu 0.50260 0.07950 0.28340 1.000 2.052 Cu 0.30220 0.04340 0.62300 1.000 2.807 Cu 0.30500 0.04310 0.13390 1.000 1.931 Cu 0.52430 0.20820 0.75430 1.000 4.640 Cu 0.99920 0.08560 0.21660 1.000 2.532 Cu 0.62270 0.10320 0.95310 1.000 1.891 Cu 0.70370 0.19440 0.56590 1.000 2.314 Cu 0.20280 0.20690 0.13980 1.000 2.327 Cu 0.13080 0.09660 0.67910 1.000 2.212 S 0.95750 0.08290 0.84220 1.000 1.435 S 0.94130 0.07680 0.34620 1.000 1.111 S 0.79400 0.08240 0.50680 1.000 0.847 S 0.79170 0.08170 0.00600 1.000 1.237 S 0.44910 0.08830 0.61330 1.000 1.193 S 0.44440 0.07260 0.09570 1.000 1.223 S 0.29990 0.07810 0.78680 1.000 1.192 S 0.28430 0.08320 0.28690 1.000 0.972 S 0.69600 0.24810 0.72200 1.000 1.255 S 0.54790 0.22370 0.41670 1.000 1.011 S 0.19700 0.23840 0.47660 1.000 1.024 S 0.04830 0.23240 0.13320 1.000 1.233 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 12 +/- 10 +/- 11 MAX. ABS. INTENSITY / VOLUME**2: 15.68538718 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.43 2.12 8.4845 0 1 1 10.43 1.18 8.4779 -1 1 1 13.89 1.01 6.3765 1 1 1 13.91 6.21 6.3682 -2 1 1 14.90 1.10 5.9455 0 2 0 19.04 2.07 4.6615 2 1 1 19.06 1.83 4.6561 -3 1 1 20.94 2.87 4.2422 0 2 2 20.96 3.13 4.2390 -2 2 2 23.06 2.22 3.8565 2 2 1 23.08 5.71 3.8534 -3 2 1 23.27 1.41 3.8223 0 1 3 23.30 2.90 3.8170 -3 1 3 23.55 1.78 3.7773 2 0 2 23.60 2.13 3.7704 -4 0 2 23.81 17.14 3.7369 1 2 2 23.84 15.89 3.7325 -3 2 2 24.73 12.01 3.6000 2 1 2 24.77 10.61 3.5941 -4 1 2 25.04 2.31 3.5563 -2 2 3 26.10 1.58 3.4141 4 0 0 26.41 1.90 3.3742 -2 0 4 26.69 2.23 3.3396 0 2 3 26.72 3.62 3.3365 1 1 3 26.72 1.02 3.3360 -3 2 3 26.77 3.50 3.3306 -4 1 3 26.88 12.72 3.3163 0 3 2 26.90 11.98 3.3147 -2 3 2 27.17 2.46 3.2815 4 1 0 27.21 15.18 3.2772 -1 0 4 27.24 16.57 3.2742 -3 0 4 27.99 18.95 3.1883 2 2 2 28.02 18.33 3.1841 -4 2 2 28.13 2.84 3.1720 3 2 1 28.15 5.65 3.1696 -4 2 1 28.25 16.29 3.1594 -1 1 4 28.27 16.36 3.1567 -3 1 4 28.61 3.51 3.1203 -3 3 1 29.21 7.38 3.0575 1 3 2 29.23 6.16 3.0551 -3 3 2 30.19 8.51 2.9607 4 2 0 30.26 21.38 2.9533 3 1 2 30.31 19.49 2.9489 -5 1 2 30.46 3.08 2.9346 -2 2 4 30.47 6.70 2.9338 0 1 4 30.51 5.70 2.9295 -4 1 4 30.98 6.78 2.8870 0 4 1 30.98 4.49 2.8868 -1 4 1 31.14 1.52 2.8720 -5 1 1 31.16 2.99 2.8701 -1 2 4 31.18 3.14 2.8681 -3 2 4 31.29 2.66 2.8585 -5 1 3 31.64 4.01 2.8282 0 3 3 32.36 12.29 2.7663 1 4 1 32.37 4.61 2.7656 -2 4 1 32.75 11.23 2.7345 2 3 2 32.78 12.00 2.7318 -4 3 2 32.86 43.51 2.7256 2 4 0 33.21 1.33 2.6978 0 2 4 33.25 1.77 2.6945 -4 2 4 33.58 14.09 2.6685 0 4 2 33.59 12.08 2.6677 -2 4 2 33.81 5.15 2.6513 4 2 1 33.89 2.78 2.6453 1 1 4 33.95 4.75 2.6406 -5 1 4 34.23 16.77 2.6198 -3 1 5 34.31 5.15 2.6135 1 3 3 34.99 10.08 2.5641 2 4 1 35.01 1.76 2.5632 -3 4 1 35.43 12.50 2.5335 4 0 2 35.48 5.04 2.5301 -1 1 5 35.48 13.83 2.5301 -6 0 2 35.51 11.09 2.5280 1 4 2 35.52 1.64 2.5275 -4 1 5 35.53 6.28 2.5266 -3 4 2 36.25 21.21 2.4779 4 1 2 36.30 23.66 2.4747 -6 1 2 36.38 15.13 2.4698 -2 4 3 36.47 7.15 2.4636 3 1 3 36.54 3.46 2.4593 -6 1 3 36.71 1.56 2.4484 -2 2 5 37.38 34.82 2.4059 0 3 4 37.42 37.83 2.4035 -4 3 4 37.44 36.93 2.4023 2 0 4 37.51 35.06 2.3976 -6 0 4 37.58 2.73 2.3937 0 4 3 37.59 3.24 2.3929 5 1 1 37.60 3.23 2.3924 -3 4 3 37.90 1.46 2.3740 -1 2 5 37.94 2.13 2.3715 -5 3 1 37.97 1.94 2.3696 -5 1 5 38.07 3.27 2.3638 -5 3 3 38.22 1.05 2.3547 2 1 4 38.30 1.99 2.3503 -6 1 4 38.58 3.31 2.3335 -1 5 1 38.63 13.66 2.3307 4 2 2 38.67 17.67 2.3287 -4 4 1 38.68 14.79 2.3280 -6 2 2 39.73 1.62 2.2685 1 5 1 39.74 1.63 2.2681 -2 5 1 39.90 2.00 2.2596 5 2 1 40.20 15.86 2.2430 -1 5 2 40.21 2.13 2.2430 0 2 5 40.22 5.63 2.2420 4 4 0 40.33 1.35 2.2361 -5 3 4 40.44 1.86 2.2306 -2 4 4 40.57 1.01 2.2236 -6 2 4 40.63 2.33 2.2203 -2 0 6 40.66 2.50 2.2189 -4 0 6 40.76 4.88 2.2136 0 5 2 40.77 4.30 2.2131 -2 5 2 40.83 35.60 2.2103 -3 1 6 41.37 2.17 2.1826 -2 1 6 41.39 2.20 2.1812 -4 1 6 41.98 1.32 2.1523 -3 5 1 42.23 5.73 2.1402 4 1 3 42.58 1.06 2.1233 5 1 2 42.59 1.25 2.1227 -6 3 3 42.62 7.21 2.1211 0 4 4 42.63 2.26 2.1209 -7 0 4 42.66 5.33 2.1195 -4 4 4 43.11 6.37 2.0983 4 4 1 43.16 1.16 2.0962 -2 5 3 43.24 2.59 2.0921 -5 4 3 44.20 3.61 2.0490 0 5 3 44.67 4.50 2.0285 5 2 2 44.72 4.49 2.0264 -7 2 2 45.05 2.62 2.0125 2 5 2 45.07 6.26 2.0117 -1 2 6 45.07 4.30 2.0115 -4 5 2 45.12 4.75 2.0096 -5 2 6 45.25 5.33 2.0041 1 4 4 45.30 3.17 2.0020 -5 4 4 45.51 5.49 1.9933 -2 4 5 45.59 5.20 1.9898 0 1 6 45.66 5.27 1.9868 -6 1 6 45.67 1.18 1.9867 -7 1 5 45.78 38.38 1.9818 0 6 0 45.98 100.00 1.9738 6 3 0 46.28 1.65 1.9616 -4 5 3 46.31 1.00 1.9605 6 2 1 46.34 6.77 1.9594 -7 2 1 46.43 1.75 1.9557 -1 6 1 46.54 19.57 1.9514 4 5 0 46.54 2.80 1.9514 -4 4 5 46.90 1.78 1.9371 -2 3 6 46.93 2.02 1.9362 -4 3 6 47.13 1.21 1.9283 4 4 2 47.17 1.22 1.9267 -6 4 2 47.36 3.91 1.9194 -6 4 3 47.43 3.69 1.9170 1 6 1 47.58 7.78 1.9112 0 2 6 47.65 7.71 1.9085 -6 2 6 47.68 1.88 1.9073 4 3 3 48.00 4.23 1.8953 5 3 2 48.05 5.71 1.8936 -7 3 2 48.22 2.86 1.8874 5 4 1 48.32 1.98 1.8835 0 6 2 48.33 1.05 1.8832 -2 6 2 48.37 45.36 1.8816 -1 3 6 48.41 17.38 1.8801 1 0 6 48.42 42.63 1.8799 -5 3 6 48.48 2.92 1.8777 0 4 5 48.51 16.55 1.8767 -7 0 6 48.55 6.74 1.8752 3 5 2 48.55 4.59 1.8752 6 0 2 48.58 5.77 1.8741 -5 5 2 48.60 5.99 1.8732 -8 0 2 48.87 1.81 1.8637 -2 1 7 49.13 1.38 1.8545 4 5 1 49.38 1.69 1.8457 2 6 1 49.39 1.38 1.8453 -3 6 1 49.84 1.14 1.8298 -4 2 7 50.37 1.21 1.8117 -8 2 3 50.42 1.09 1.8098 -1 6 3 50.43 3.97 1.8096 -2 6 3 50.50 2.60 1.8072 6 4 0 50.72 3.56 1.8000 4 2 4 50.76 2.97 1.7985 0 3 6 50.81 4.74 1.7970 -8 2 4 50.83 4.95 1.7963 -6 3 6 51.07 4.25 1.7885 1 5 4 51.07 4.36 1.7883 6 2 2 51.11 2.47 1.7870 -5 5 4 51.13 3.57 1.7866 -8 2 2 51.31 3.47 1.7805 -3 5 5 51.36 2.27 1.7790 0 6 3 51.40 1.44 1.7777 -6 4 5 52.09 3.01 1.7557 4 4 3 52.12 1.01 1.7549 2 6 2 52.14 1.13 1.7543 -4 6 2 52.15 1.07 1.7538 -7 4 3 52.22 1.94 1.7516 -1 5 5 52.66 1.26 1.7381 2 0 6 52.67 1.07 1.7377 -6 2 7 52.77 1.31 1.7347 -8 0 6 52.96 2.31 1.7290 3 5 3 52.97 1.64 1.7287 3 4 4 53.04 1.85 1.7265 -7 4 4 53.43 2.53 1.7149 -8 3 3 53.63 18.90 1.7089 -2 6 4 53.76 12.06 1.7050 4 3 4 53.85 11.86 1.7025 -8 3 4 54.08 1.62 1.6959 -1 6 4 54.09 1.95 1.6956 -5 5 5 54.09 2.04 1.6954 -3 6 4 54.28 4.82 1.6901 2 5 4 54.33 3.76 1.6884 -6 5 4 54.38 15.73 1.6871 -4 0 8 54.86 3.92 1.6736 5 1 4 54.96 2.38 1.6708 -9 1 4 54.98 2.62 1.6700 -9 1 3 54.99 1.30 1.6698 0 4 6 55.06 1.02 1.6680 -6 4 6 55.28 2.99 1.6616 3 6 2 55.31 2.90 1.6609 -5 6 2 55.50 3.54 1.6557 7 0 2 55.56 1.82 1.6542 -9 0 2 56.24 3.73 1.6356 0 7 2 56.25 4.86 1.6354 -2 7 2 56.61 1.86 1.6259 5 2 4 56.65 1.52 1.6247 6 2 3 56.70 1.35 1.6234 -9 2 4 56.76 1.23 1.6220 -6 5 5 57.52 1.15 1.6023 -8 4 3 58.22 1.03 1.5846 3 5 4 58.29 1.25 1.5829 -7 5 4 58.69 1.35 1.5732 -4 6 5 59.45 1.96 1.5549 5 3 4 59.54 1.48 1.5526 -9 3 4 59.68 1.62 1.5493 2 7 2 59.70 1.28 1.5488 -4 7 2 60.57 6.98 1.5288 2 6 4 60.62 6.33 1.5275 -6 6 4 60.76 1.43 1.5244 6 0 4 60.86 1.35 1.5220 -10 0 4 61.41 1.11 1.5097 -10 1 4 61.44 1.11 1.5091 -9 1 7 62.63 1.28 1.4834 -5 7 2 63.14 1.43 1.4725 6 5 2 63.19 1.90 1.4715 -8 5 2 63.28 1.07 1.4697 8 1 2 64.56 1.68 1.4435 0 8 2 64.57 1.65 1.4434 -2 8 2 64.91 1.25 1.4366 1 0 8 65.04 1.12 1.4341 -9 0 8 65.82 1.12 1.4189 -10 1 1 66.29 1.74 1.4099 3 4 6 66.41 1.63 1.4078 -9 4 6 66.97 2.27 1.3972 -1 4 8 67.02 1.33 1.3964 1 2 8 67.05 2.68 1.3958 -7 4 8 67.14 1.63 1.3941 -9 2 8 67.59 1.10 1.3861 -6 7 4 69.00 2.02 1.3611 5 0 6 69.15 1.91 1.3586 -11 0 6 69.32 3.20 1.3556 -3 7 6 69.61 2.20 1.3507 1 3 8 69.70 1.22 1.3491 -2 7 6 69.72 1.77 1.3488 -4 7 6 69.72 1.10 1.3488 7 2 4 69.73 1.53 1.3485 -9 3 8 69.95 1.18 1.3450 -10 4 5 70.79 1.97 1.3310 10 2 0 71.17 1.05 1.3247 -10 4 2 71.61 1.21 1.3178 -1 5 8 72.27 1.19 1.3074 7 3 4 72.93 3.84 1.2972 2 9 0 73.17 2.58 1.2934 8 6 0 73.32 2.93 1.2912 10 3 0 73.59 1.15 1.2871 -2 1 10 73.68 1.15 1.2857 -8 1 10 73.75 6.53 1.2847 -4 6 8 73.83 7.33 1.2836 2 3 8 73.84 1.10 1.2834 2 5 7 73.97 5.91 1.2814 -10 3 8 74.48 1.49 1.2739 1 9 2 74.49 1.63 1.2738 -3 9 2 74.71 2.74 1.2706 7 6 2 74.74 2.04 1.2701 3 1 8 74.75 1.85 1.2699 -9 6 2 74.91 2.18 1.2676 -11 1 8 75.70 1.09 1.2564 -10 5 2 78.07 1.34 1.2241 5 8 2 78.10 2.11 1.2236 -7 8 2 78.35 1.80 1.2204 -1 8 6 78.39 2.12 1.2199 -5 8 6 81.47 3.13 1.1813 5 5 6 81.61 2.31 1.1796 -11 5 6 82.11 1.74 1.1738 -5 5 10 82.60 1.37 1.1680 4 8 4 82.67 1.44 1.1672 -8 8 4 85.28 1.56 1.1380 12 0 0 85.66 1.30 1.1340 -4 10 2 85.77 2.07 1.1329 12 1 0 86.34 1.37 1.1268 5 9 2 88.43 1.11 1.1055 2 9 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.