Arthurite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100095 Keller P, Hess H Neues Jahrbuch fur Mineralogie, Abhandlungen 133 (1978) 291-302 Die kristallstruktur von arthurit, CuFe2[(H2O)4|(OH)2|(AsO4)2] _database_code_amcsd 0014708 CELL PARAMETERS: 9.9220 9.6570 5.4550 90.000 94.120 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Cu 0.00000 0.00000 0.00000 1.000 0.740 Fe 0.45483 0.13574 0.34185 1.000 0.430 As 0.29597 0.42823 0.34200 1.000 0.460 O 0.39760 0.48590 0.12430 1.000 0.630 O 0.35540 0.48980 0.60820 1.000 0.690 O 0.14640 0.49280 0.28070 1.000 0.970 O 0.29460 0.25350 0.33220 1.000 0.690 OH 0.54110 0.23300 0.07510 1.000 0.810 Wa 0.13150 -0.11950 0.32680 1.000 1.840 Wa 0.04860 0.17610 0.15490 1.000 1.800 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 8 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 18.84577340 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.94 75.65 9.8964 1 0 0 12.81 100.00 6.9116 1 1 0 17.93 8.61 4.9482 2 0 0 18.37 45.99 4.8285 0 2 0 18.72 42.25 4.7403 0 1 1 20.16 27.89 4.4037 2 1 0 20.47 6.33 4.3395 1 2 0 21.28 86.62 4.1746 1 1 1 25.78 4.89 3.4558 2 2 0 25.85 28.06 3.4459 -1 2 1 26.85 7.09 3.3208 2 1 1 27.03 8.82 3.2988 3 0 0 29.17 17.39 3.0611 1 3 0 29.93 28.27 2.9857 -2 2 1 31.35 50.53 2.8531 2 2 1 32.07 83.75 2.7908 -3 1 1 32.31 13.94 2.7704 0 3 1 32.88 16.73 2.7238 3 2 0 32.92 4.40 2.7205 0 0 2 33.20 21.43 2.6983 2 3 0 33.26 5.86 2.6936 -1 3 1 33.53 5.20 2.6727 -1 0 2 33.92 9.31 2.6429 1 3 1 34.07 1.98 2.6315 3 1 1 34.24 4.57 2.6185 0 1 2 34.82 20.25 2.5763 1 0 2 34.83 21.32 2.5759 -1 1 2 36.08 3.58 2.4892 1 1 2 36.31 3.05 2.4741 4 0 0 36.53 10.15 2.4597 -2 0 2 37.53 3.35 2.3967 4 1 0 37.79 2.91 2.3805 2 3 1 37.80 14.84 2.3798 3 2 1 38.38 3.89 2.3455 1 4 0 38.50 1.31 2.3384 -1 2 2 39.65 4.28 2.2730 1 2 2 40.06 6.03 2.2510 2 1 2 40.89 17.83 2.2068 0 4 1 41.48 3.38 2.1770 -3 0 2 41.67 1.06 2.1673 -1 4 1 41.80 1.93 2.1608 -3 3 1 42.22 5.01 2.1407 1 4 1 42.25 17.53 2.1391 4 1 1 43.33 3.08 2.0880 -4 2 1 43.35 9.44 2.0873 2 2 2 43.42 7.39 2.0843 3 3 1 43.56 9.54 2.0778 0 3 2 44.04 7.42 2.0563 -1 3 2 44.46 4.50 2.0376 -2 4 1 45.07 1.91 2.0114 1 3 2 45.41 11.35 1.9971 4 2 1 45.72 9.90 1.9846 -3 2 2 45.85 2.60 1.9793 5 0 0 46.62 6.67 1.9482 3 4 0 46.86 4.66 1.9390 5 1 0 47.99 4.94 1.8956 1 5 0 48.42 3.70 1.8798 -4 3 1 48.44 1.11 1.8793 2 3 2 48.86 1.10 1.8638 -4 1 2 50.12 2.06 1.8201 0 5 1 50.42 4.11 1.8100 3 4 1 50.55 4.04 1.8057 0 4 2 50.62 1.48 1.8033 -3 3 2 50.78 2.39 1.7978 -1 5 1 50.97 1.73 1.7915 -1 4 2 51.59 5.63 1.7717 -5 2 1 51.90 1.08 1.7616 1 4 2 52.62 1.16 1.7393 4 1 2 53.20 1.50 1.7217 -2 5 1 53.39 13.50 1.7161 -2 1 3 54.10 7.28 1.6951 2 5 1 54.19 2.41 1.6924 -1 2 3 54.42 2.17 1.6860 5 3 0 54.94 1.77 1.6712 -4 4 1 54.95 7.54 1.6708 2 4 2 55.10 5.61 1.6667 3 5 0 55.33 5.39 1.6604 4 2 2 55.53 2.70 1.6549 1 2 3 56.06 7.86 1.6405 2 1 3 56.07 1.26 1.6401 -2 2 3 56.23 1.13 1.6359 -4 3 2 56.29 4.20 1.6343 -5 1 2 56.61 1.43 1.6258 6 1 0 56.96 2.94 1.6168 -3 4 2 56.96 1.20 1.6167 -3 1 3 57.21 1.50 1.6101 -3 5 1 58.05 4.36 1.5890 -6 1 1 58.06 1.42 1.5886 1 6 0 58.27 1.48 1.5833 5 3 1 58.50 1.71 1.5777 3 5 1 58.58 4.80 1.5758 -1 3 3 58.89 1.12 1.5683 -5 2 2 59.20 1.42 1.5608 6 2 0 59.54 3.07 1.5527 -3 2 3 59.66 2.81 1.5498 4 3 2 59.72 4.61 1.5484 5 0 2 59.85 4.13 1.5453 1 5 2 59.85 3.01 1.5453 1 3 3 59.93 1.53 1.5434 0 6 1 60.48 2.14 1.5306 5 4 0 60.49 7.73 1.5306 2 6 0 60.78 2.19 1.5238 3 1 3 60.85 5.75 1.5224 4 5 0 60.94 3.32 1.5202 1 6 1 60.99 4.28 1.5191 -2 5 2 62.07 1.55 1.4953 -5 4 1 62.63 5.16 1.4832 -4 5 1 62.64 4.31 1.4830 2 5 2 63.05 1.28 1.4745 5 2 2 63.06 2.54 1.4741 -5 3 2 63.36 3.74 1.4679 6 3 0 63.69 2.12 1.4611 -3 3 3 63.86 9.75 1.4576 -6 0 2 64.11 1.93 1.4526 5 4 1 64.26 1.50 1.4496 4 5 1 64.40 2.73 1.4467 -1 4 3 64.44 5.48 1.4460 -4 2 3 64.50 5.10 1.4448 -3 5 2 64.71 4.33 1.4406 -6 3 1 65.42 2.51 1.4265 4 4 2 65.60 1.52 1.4231 1 4 3 66.09 4.11 1.4138 7 0 0 66.10 1.06 1.4136 -2 4 3 66.89 1.45 1.3989 7 1 0 67.29 2.04 1.3915 3 3 3 67.79 2.00 1.3823 5 5 0 67.99 4.24 1.3788 -1 6 2 68.28 2.37 1.3736 -5 1 3 68.63 4.62 1.3675 6 0 2 68.77 1.28 1.3650 1 6 2 69.02 5.78 1.3608 -1 0 4 69.05 1.65 1.3602 0 0 4 69.18 4.37 1.3579 4 2 3 69.25 1.45 1.3568 7 2 0 69.27 1.04 1.3565 -3 4 3 69.83 1.11 1.3469 0 1 4 69.84 1.14 1.3468 -2 6 2 70.24 1.08 1.3400 -6 4 1 70.95 7.23 1.3283 -1 7 1 71.34 3.08 1.3221 1 1 4 72.11 2.67 1.3098 -1 2 4 72.54 1.23 1.3031 6 4 1 73.11 1.27 1.2944 7 3 0 73.20 1.69 1.2931 -7 0 2 73.71 2.61 1.2852 2 7 1 74.04 3.19 1.2803 5 1 3 75.39 2.93 1.2608 3 6 2 76.15 1.54 1.2500 -3 5 3 76.25 3.76 1.2487 5 6 0 76.55 1.28 1.2446 2 2 4 76.81 1.81 1.2410 7 3 1 77.31 1.32 1.2342 -2 3 4 77.41 1.49 1.2329 1 3 4 77.78 4.12 1.2280 -4 6 2 78.71 1.08 1.2157 -8 1 1 79.19 1.62 1.2096 7 1 2 79.30 1.51 1.2081 5 5 2 79.43 1.62 1.2065 -7 4 1 79.50 2.02 1.2056 3 5 3 80.04 1.80 1.1988 5 3 3 80.57 1.09 1.1923 -4 5 3 81.66 1.76 1.1791 8 1 1 82.20 2.46 1.1727 2 8 0 85.09 1.12 1.1401 7 3 2 86.85 1.62 1.1215 -6 4 3 87.26 2.84 1.1172 -5 7 1 89.10 1.04 1.0989 -2 5 4 89.19 4.09 1.0980 0 7 3 89.42 1.42 1.0959 -4 4 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.