Chalcosiderite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060339 Giuseppetti G, Mazzi F, Tadini C Neues Jahrbuch fur Mineralogie, Monatshefte 1989 (1989) 227-239 The crystal structure of chalcosiderite, CuFe3+6(PO4)4(OH)8*4H2O Locality: Wheal Phoenix Mine, Cornwall, England CELL PARAMETERS: 7.6800 7.8900 10.2300 67.700 69.260 65.020 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Cu 0.00000 0.00000 0.00000 1.000 1.050 Fe 0.28630 0.18220 0.75300 0.880 0.720 Al 0.28630 0.18220 0.75300 0.120 0.720 Fe 0.75600 0.18730 0.27430 0.880 0.690 Al 0.75600 0.18730 0.27430 0.120 0.690 Fe 0.24440 0.50320 0.24330 0.970 0.740 Al 0.24440 0.50320 0.24330 0.030 0.740 P 0.35000 0.38230 0.94820 1.000 0.740 P 0.84330 0.38070 0.46210 1.000 0.730 O 0.06080 0.36350 0.39130 1.000 1.130 O 0.80630 0.33610 0.62840 1.000 1.010 O 0.27540 0.34860 0.11440 1.000 1.030 O 0.07150 0.06190 0.19390 1.000 1.490 O 0.23300 0.08150 0.62600 1.000 1.120 O 0.73930 0.08630 0.11840 1.000 0.970 O 0.29530 0.41540 0.60000 1.000 1.140 O 0.33200 0.22150 0.91040 1.000 1.240 O 0.98590 0.27430 0.85640 1.000 1.050 O 0.58300 0.04370 0.68290 1.000 1.420 O 0.78380 0.41880 0.12550 1.000 1.150 O 0.46400 0.29070 0.33310 1.000 1.130 O 0.79440 0.22510 0.43770 1.000 1.040 O 0.56900 0.36810 0.90480 1.000 1.010 H 0.15700 -0.07500 0.23900 1.000 3.000 H 0.13400 0.11400 0.21000 1.000 11.000 H 0.64100 0.09700 0.60400 1.000 4.000 H 0.59800 -0.05700 0.67700 1.000 5.000 H 0.16200 0.16000 0.54400 1.000 7.000 H 0.65200 0.17500 0.05000 1.000 3.000 H 0.98300 0.32300 0.91500 1.000 4.000 H 0.44900 0.28100 0.41700 1.000 9.000 X-RAY WAVELENGTHS: 1.540562 1.544390 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 6 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 12.00196633 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.60 / 9.62 8.89 / 4.45 9.2085 0 0 1 12.85 / 12.88 7.70 / 3.85 6.8839 0 1 0 13.06 / 13.09 3.80 / 1.90 6.7730 1 0 0 13.80 / 13.84 4.24 / 2.12 6.4099 0 1 1 13.84 / 13.87 62.10 / 31.05 6.3953 1 1 1 14.32 / 14.35 21.52 / 10.76 6.1805 1 0 1 14.98 / 15.01 4.99 / 2.49 5.9103 1 1 0 17.95 / 17.99 20.36 / 10.18 4.9383 -1 0 1 18.05 / 18.09 1.83 / 0.92 4.9116 0 -1 1 18.57 / 18.61 4.52 / 2.26 4.7750 1 1 2 19.26 / 19.31 15.97 / 7.98 4.6042 0 0 2 20.07 / 20.12 2.35 / 1.17 4.4211 0 1 2 20.65 / 20.70 2.14 / 1.07 4.2976 1 0 2 21.08 / 21.13 7.09 / 3.54 4.2111 -1 -1 1 21.23 / 21.28 1.32 / 0.66 4.1821 -1 1 0 22.64 / 22.70 4.64 / 2.32 3.9245 1 2 1 23.20 / 23.26 2.62 / 1.31 3.8303 2 1 1 23.54 / 23.60 100.00 / 50.00 3.7766 1 -1 1 24.48 / 24.55 2.21 / 1.10 3.6327 1 2 2 24.79 / 24.85 2.05 / 1.03 3.5884 1 2 0 25.02 / 25.08 2.39 / 1.19 3.5558 0 2 1 25.13 / 25.19 35.74 / 17.87 3.5411 2 1 0 25.19 / 25.26 3.11 / 1.56 3.5321 2 1 2 25.77 / 25.83 3.11 / 1.56 3.4545 -1 0 2 26.02 / 26.08 6.92 / 3.46 3.4222 0 -1 2 26.24 / 26.31 11.90 / 5.95 3.3932 1 1 3 26.29 / 26.36 45.79 / 22.89 3.3865 2 0 0 27.37 / 27.44 2.15 / 1.07 3.2554 2 2 1 27.88 / 27.95 8.12 / 4.06 3.1976 2 2 2 28.42 / 28.49 4.41 / 2.20 3.1378 0 1 3 28.87 / 28.94 9.31 / 4.66 3.0903 2 0 2 29.07 / 29.14 1.48 / 0.74 3.0695 0 0 3 29.14 / 29.21 1.47 / 0.73 3.0623 1 -1 2 29.29 / 29.37 2.40 / 1.20 3.0466 -1 -1 2 29.63 / 29.71 76.52 / 38.26 3.0122 1 2 3 30.06 / 30.13 1.29 / 0.65 2.9707 0 -2 1 30.12 / 30.20 5.22 / 2.61 2.9641 -2 0 1 30.15 / 30.22 39.30 / 19.65 2.9620 -1 -2 1 30.38 / 30.46 1.13 / 0.57 2.9394 2 1 3 31.58 / 31.66 2.44 / 1.22 2.8304 2 2 3 32.85 / 32.93 1.14 / 0.57 2.7241 -1 2 0 33.11 / 33.20 8.12 / 4.06 2.7032 -1 2 1 34.43 / 34.52 5.00 / 2.50 2.6028 1 3 1 34.58 / 34.67 1.45 / 0.73 2.5919 2 0 3 34.70 / 34.79 1.04 / 0.52 2.5828 1 3 2 34.74 / 34.82 3.29 / 1.65 2.5805 -1 0 3 35.06 / 35.15 1.34 / 0.67 2.5573 0 -1 3 35.12 / 35.21 1.83 / 0.91 2.5529 1 1 4 35.30 / 35.39 1.24 / 0.62 2.5407 -2 1 1 35.45 / 35.54 6.15 / 3.08 2.5298 1 -2 1 35.88 / 35.97 5.78 / 2.89 2.5009 -1 1 3 35.90 / 35.99 1.01 / 0.51 2.4996 3 1 2 36.35 / 36.45 15.22 / 7.61 2.4692 -2 0 2 36.56 / 36.65 2.32 / 1.16 2.4558 0 -2 2 36.74 / 36.83 1.75 / 0.88 2.4441 3 2 1 37.20 / 37.30 3.85 / 1.92 2.4149 2 -1 2 37.59 / 37.68 9.11 / 4.55 2.3911 2 1 4 37.64 / 37.74 10.12 / 5.06 2.3875 2 2 4 37.66 / 37.76 1.63 / 0.81 2.3866 0 1 4 37.68 / 37.78 2.03 / 1.01 2.3851 1 3 3 38.44 / 38.54 8.08 / 4.04 2.3397 -1 -1 3 38.48 / 38.58 2.15 / 1.07 2.3374 3 2 3 38.78 / 38.88 4.76 / 2.38 2.3202 0 3 2 39.05 / 39.15 2.55 / 1.27 2.3050 3 1 3 39.10 / 39.20 1.87 / 0.93 2.3021 0 0 4 39.40 / 39.50 14.84 / 7.42 2.2853 2 3 0 39.90 / 40.00 1.48 / 0.74 2.2577 3 0 0 39.94 / 40.04 3.22 / 1.61 2.2556 -2 1 2 40.18 / 40.29 1.08 / 0.54 2.2423 3 0 2 41.52 / 41.63 2.61 / 1.31 2.1729 -1 2 3 41.73 / 41.84 9.61 / 4.80 2.1628 -1 -3 1 42.01 / 42.12 2.90 / 1.45 2.1488 2 0 4 42.06 / 42.17 2.86 / 1.43 2.1464 -3 -1 1 42.17 / 42.28 17.39 / 8.70 2.1409 2 3 4 42.36 / 42.47 2.75 / 1.37 2.1318 3 3 3 43.23 / 43.34 2.29 / 1.15 2.0910 -2 2 0 43.38 / 43.49 17.72 / 8.86 2.0841 -3 0 1 44.93 / 45.05 5.28 / 2.64 2.0158 -3 -2 1 45.29 / 45.41 3.37 / 1.69 2.0006 1 2 5 46.01 / 46.13 4.00 / 2.00 1.9711 -1 -2 3 46.09 / 46.21 9.97 / 4.98 1.9679 3 -1 1 46.23 / 46.35 4.90 / 2.45 1.9623 2 4 2 46.26 / 46.39 1.62 / 0.81 1.9607 -3 1 0 47.19 / 47.31 1.08 / 0.54 1.9245 1 -2 3 47.43 / 47.56 5.26 / 2.63 1.9152 4 2 2 47.73 / 47.86 1.74 / 0.87 1.9037 0 3 4 48.07 / 48.19 7.41 / 3.71 1.8913 1 0 5 48.15 / 48.28 4.46 / 2.23 1.8883 2 -2 2 48.43 / 48.56 1.41 / 0.70 1.8780 4 1 2 48.43 / 48.56 1.39 / 0.70 1.8779 1 4 3 48.53 / 48.66 1.17 / 0.59 1.8743 -1 2 4 48.62 / 48.75 6.47 / 3.24 1.8712 -3 1 1 48.87 / 49.00 16.91 / 8.45 1.8620 0 -3 2 49.29 / 49.42 10.51 / 5.26 1.8474 3 2 5 49.34 / 49.47 1.08 / 0.54 1.8453 0 2 5 49.95 / 50.08 1.11 / 0.56 1.8244 2 -1 4 51.04 / 51.17 1.91 / 0.95 1.7880 4 1 0 51.05 / 51.18 1.65 / 0.83 1.7877 3 3 5 51.35 / 51.48 2.68 / 1.34 1.7779 0 4 2 51.63 / 51.77 3.19 / 1.60 1.7688 -2 -3 2 52.11 / 52.25 2.35 / 1.18 1.7536 3 -1 3 52.61 / 52.75 1.02 / 0.51 1.7383 4 0 1 53.09 / 53.24 2.77 / 1.39 1.7235 4 0 2 53.51 / 53.65 1.28 / 0.64 1.7111 0 -2 4 54.12 / 54.26 5.35 / 2.68 1.6932 4 0 0 54.70 / 54.85 3.46 / 1.73 1.6765 -1 -4 1 54.86 / 55.01 5.40 / 2.70 1.6720 1 -1 5 55.28 / 55.43 5.61 / 2.80 1.6603 -2 3 0 55.39 / 55.53 1.16 / 0.58 1.6575 2 1 6 55.67 / 55.82 3.80 / 1.90 1.6498 4 3 0 56.12 / 56.27 1.34 / 0.67 1.6376 3 -2 1 56.13 / 56.28 2.48 / 1.24 1.6374 -3 -1 3 56.13 / 56.28 4.79 / 2.40 1.6373 2 3 6 56.78 / 56.94 7.56 / 3.78 1.6199 -1 2 5 57.37 / 57.52 2.31 / 1.15 1.6049 -2 3 2 57.46 / 57.62 2.02 / 1.01 1.6025 0 4 4 57.60 / 57.76 3.02 / 1.51 1.5988 4 4 4 57.85 / 58.01 4.28 / 2.14 1.5925 0 1 6 58.43 / 58.59 3.13 / 1.57 1.5782 -1 4 1 59.54 / 59.70 1.26 / 0.63 1.5515 1 -3 3 59.80 / 59.97 3.03 / 1.51 1.5451 4 0 4 59.83 / 59.99 7.87 / 3.94 1.5446 -3 -2 3 59.95 / 60.11 11.17 / 5.58 1.5417 3 5 3 60.11 / 60.28 1.19 / 0.59 1.5379 2 0 6 60.25 / 60.42 1.82 / 0.91 1.5347 0 0 6 60.44 / 60.61 2.60 / 1.30 1.5304 -4 1 0 60.70 / 60.86 4.10 / 2.05 1.5246 5 2 3 60.70 / 60.86 1.01 / 0.51 1.5245 2 5 4 60.80 / 60.97 4.51 / 2.26 1.5221 2 -3 2 61.17 / 61.34 1.06 / 0.53 1.5138 -4 -1 2 61.42 / 61.59 3.86 / 1.93 1.5083 1 5 1 61.52 / 61.69 4.97 / 2.49 1.5061 2 4 6 61.78 / 61.95 2.16 / 1.08 1.5003 5 2 1 62.63 / 62.80 1.85 / 0.92 1.4821 -4 0 2 62.84 / 63.01 2.73 / 1.36 1.4776 4 4 0 62.84 / 63.02 1.14 / 0.57 1.4775 -1 3 5 62.97 / 63.14 1.11 / 0.56 1.4749 -4 -2 2 62.99 / 63.17 1.35 / 0.68 1.4744 4 3 6 63.02 / 63.20 4.65 / 2.33 1.4737 0 3 6 63.06 / 63.23 1.80 / 0.90 1.4730 5 1 1 63.29 / 63.47 1.25 / 0.63 1.4681 5 1 3 64.36 / 64.54 1.03 / 0.51 1.4463 1 -2 5 64.46 / 64.64 1.27 / 0.64 1.4444 3 5 5 64.60 / 64.78 3.42 / 1.71 1.4414 0 -3 4 64.79 / 64.98 1.38 / 0.69 1.4377 1 2 7 65.00 / 65.18 1.90 / 0.95 1.4337 3 -1 5 65.32 / 65.50 1.18 / 0.59 1.4274 -1 0 6 65.81 / 65.99 2.74 / 1.37 1.4180 3 2 7 65.95 / 66.14 1.29 / 0.65 1.4152 4 4 6 66.60 / 66.79 2.07 / 1.04 1.4029 -2 3 4 66.79 / 66.98 2.59 / 1.29 1.3995 5 2 5 67.62 / 67.81 3.41 / 1.71 1.3843 1 5 5 67.76 / 67.95 3.21 / 1.60 1.3817 2 -1 6 67.87 / 68.06 2.95 / 1.48 1.3798 -4 -3 2 68.20 / 68.40 1.71 / 0.85 1.3739 3 -3 1 68.95 / 69.14 1.47 / 0.74 1.3609 -1 -5 1 69.11 / 69.30 1.76 / 0.88 1.3581 -2 -3 4 69.49 / 69.68 1.04 / 0.52 1.3516 -2 4 2 72.00 / 72.21 3.55 / 1.77 1.3105 5 5 3 72.30 / 72.51 1.29 / 0.64 1.3058 -3 -5 1 72.58 / 72.79 2.52 / 1.26 1.3014 2 6 2 73.06 / 73.27 2.39 / 1.20 1.2941 -1 5 1 73.31 / 73.52 4.79 / 2.39 1.2902 -2 0 6 74.73 / 74.95 1.27 / 0.64 1.2692 -1 5 3 74.91 / 75.13 1.06 / 0.53 1.2666 -3 1 5 75.09 / 75.31 1.24 / 0.62 1.2641 6 3 4 76.29 / 76.52 2.07 / 1.03 1.2470 1 -1 7 77.04 / 77.27 2.44 / 1.22 1.2368 6 4 4 78.71 / 78.95 1.45 / 0.73 1.2147 -5 1 1 79.23 / 79.47 1.27 / 0.64 1.2080 5 2 7 81.51 / 81.75 1.69 / 0.85 1.1799 -1 -1 7 82.46 / 82.71 1.01 / 0.50 1.1687 6 4 6 83.20 / 83.46 1.70 / 0.85 1.1601 6 0 2 83.21 / 83.46 2.35 / 1.17 1.1601 0 6 4 83.63 / 83.89 1.56 / 0.78 1.1553 4 -3 2 86.40 / 86.66 2.56 / 1.28 1.1253 5 -1 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.