Chalcanthite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060018 Bacon G E, Titterton D H Zeitschrift fur Kristallographie 141 (1975) 330-341 Neutron-diffraction studies of CuSO4*5(H2O) and CuSO4*5(D2O) CELL PARAMETERS: 6.1100 10.4100 5.9570 82.360 107.280 102.600 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Cu 0.00000 0.00000 0.00000 1.000 1.083 Cu 0.50000 0.50000 0.00000 1.000 1.113 S 0.01330 0.28710 0.62530 1.000 1.024 O 0.90720 0.15200 0.67340 1.000 1.767 O 0.24420 0.31720 0.79600 1.000 1.855 O 0.86010 0.37240 0.63630 1.000 1.748 O 0.04440 0.30220 0.38490 1.000 1.597 O 0.81760 0.07370 0.15190 1.000 1.861 O 0.28870 0.11770 0.14900 1.000 1.646 O 0.46540 0.40630 0.29750 1.000 1.984 O 0.75600 0.41610 0.01910 1.000 2.201 O 0.43500 0.12630 0.62890 1.000 1.937 H 0.89800 0.14120 0.25470 1.000 3.547 H 0.71850 0.01260 0.22830 1.000 3.446 H 0.30100 0.20160 0.06670 1.000 3.170 H 0.33410 0.12700 0.31880 1.000 2.704 H 0.32310 0.37850 0.34060 1.000 2.822 H 0.60160 0.39370 0.42560 1.000 2.563 H 0.80120 0.40110 0.88470 1.000 2.465 H 0.85700 0.38450 0.16200 1.000 3.011 H 0.60330 0.13210 0.66710 1.000 3.555 H 0.41080 0.19320 0.69220 1.000 3.255 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 9 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 8.059124400 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.73 5.95 10.1321 0 1 0 15.47 29.03 5.7293 1 0 0 15.62 15.96 5.6729 0 0 1 16.27 57.13 5.4472 -1 1 0 17.35 16.85 5.1118 0 1 1 17.51 9.91 5.0660 0 2 0 18.48 4.76 4.8024 0 -1 1 18.72 7.31 4.7412 -1 0 1 18.86 100.00 4.7047 -1 1 1 19.18 21.09 4.6270 1 1 0 21.10 9.59 4.2100 -1 2 0 22.36 15.01 3.9754 -1 -1 1 22.66 60.64 3.9239 0 2 1 22.73 1.77 3.9117 -1 2 1 24.40 69.58 3.6484 0 -2 1 24.96 3.70 3.5671 1 0 1 25.58 16.19 3.4829 1 2 0 25.88 12.61 3.4427 1 -1 1 26.39 3.55 3.3774 0 3 0 27.09 46.39 3.2917 1 1 1 28.02 18.49 3.1843 -1 3 0 28.44 10.27 3.1381 -1 -2 1 29.58 16.95 3.0201 1 -2 1 29.78 9.46 3.0000 0 3 1 30.04 1.15 2.9746 -2 1 1 30.79 5.74 2.9038 -2 1 0 30.82 1.47 2.9013 -1 1 2 31.06 1.41 2.8789 -1 0 2 31.22 16.23 2.8647 2 0 0 31.54 2.21 2.8364 0 0 2 31.81 1.11 2.8130 0 -3 1 31.85 37.17 2.8095 -2 2 1 32.14 11.08 2.7848 0 1 2 33.09 8.17 2.7073 -1 2 2 33.24 41.46 2.6954 1 3 0 33.42 3.73 2.6810 0 -1 2 33.77 24.66 2.6538 -1 -1 2 34.09 1.27 2.6297 2 1 0 35.11 1.25 2.5559 0 2 2 35.26 3.75 2.5451 1 -3 1 35.84 1.73 2.5055 -1 -3 1 35.96 5.03 2.4976 -1 4 0 36.40 3.54 2.4682 -1 4 1 37.12 3.44 2.4218 -2 3 0 37.45 22.11 2.4012 0 -2 2 37.47 2.14 2.4005 -1 3 2 37.82 7.70 2.3786 0 4 1 37.98 7.85 2.3693 1 3 1 38.26 5.87 2.3524 -2 2 2 38.49 3.44 2.3389 -1 -2 2 38.93 3.75 2.3135 2 2 0 39.15 1.30 2.3011 1 0 2 39.99 1.16 2.2548 0 3 2 40.03 3.06 2.2524 0 -4 1 40.04 2.94 2.2519 1 -1 2 40.87 2.75 2.2082 2 -2 1 41.51 6.20 2.1754 -2 3 2 41.63 3.39 2.1694 -2 4 1 42.97 11.13 2.1050 -2 4 0 44.55 1.61 2.0337 -3 1 1 44.65 5.70 2.0296 -1 5 1 44.68 2.41 2.0282 -1 -3 2 44.72 1.71 2.0264 0 5 0 45.05 16.74 2.0124 2 2 1 45.21 2.98 2.0058 2 3 0 45.64 1.32 1.9877 -2 -2 2 45.78 1.03 1.9820 -1 1 3 46.27 3.84 1.9619 0 4 2 46.43 7.21 1.9559 -2 4 2 46.71 3.68 1.9447 -3 1 0 47.20 1.12 1.9257 -1 2 3 47.44 4.96 1.9164 1 -3 2 47.61 2.75 1.9100 -3 2 0 47.75 4.06 1.9049 -3 3 1 48.12 9.50 1.8910 0 0 3 48.22 8.37 1.8872 1 3 2 48.27 3.67 1.8854 -3 1 2 48.41 3.47 1.8803 -1 -1 3 48.69 1.82 1.8702 -3 -1 1 48.82 1.73 1.8656 0 -5 1 49.69 1.17 1.8348 0 -1 3 49.88 12.55 1.8282 -2 0 3 50.00 5.66 1.8242 0 -4 2 50.05 2.27 1.8226 2 -4 1 50.16 1.52 1.8187 1 -5 1 50.25 4.26 1.8157 -3 3 0 50.26 2.42 1.8154 3 1 0 50.33 2.35 1.8130 -1 3 3 50.50 1.54 1.8071 -1 5 2 50.84 7.13 1.7960 -3 3 2 51.22 6.20 1.7836 2 0 2 51.38 2.20 1.7784 2 -1 2 51.86 1.18 1.7630 -3 4 1 52.25 1.30 1.7509 -1 -2 3 52.55 2.82 1.7415 2 4 0 52.62 1.37 1.7395 -3 -1 2 52.85 8.14 1.7323 -1 -5 1 52.91 1.17 1.7306 0 -2 3 53.16 2.33 1.7229 -2 -4 1 53.21 1.27 1.7214 2 -2 2 53.59 4.28 1.7102 1 5 1 54.20 1.97 1.6923 3 -1 1 54.33 1.10 1.6887 0 6 0 55.86 1.08 1.6459 2 2 2 55.92 3.05 1.6442 1 1 3 56.13 2.56 1.6385 -2 4 3 56.44 2.99 1.6304 -2 6 1 56.99 3.31 1.6159 -3 1 3 57.00 4.06 1.6156 3 1 1 57.13 4.55 1.6122 2 4 1 57.34 7.55 1.6068 -3 5 1 57.48 5.73 1.6032 -1 -3 3 57.92 1.34 1.5921 -2 6 0 58.12 1.66 1.5871 0 -6 1 58.86 5.43 1.5691 -2 -4 2 58.89 2.01 1.5682 -3 3 3 58.99 1.01 1.5657 -3 -3 1 59.95 3.90 1.5430 -2 6 2 59.98 1.55 1.5423 3 3 0 60.12 1.88 1.5391 -1 -5 2 60.37 2.64 1.5334 1 -5 2 60.87 1.29 1.5218 -1 5 3 60.90 3.27 1.5212 -4 2 1 61.47 1.35 1.5085 1 5 2 61.85 1.90 1.5000 0 6 2 61.94 1.00 1.4981 1 3 3 62.10 1.37 1.4946 -3 4 3 62.31 2.36 1.4902 -4 0 1 62.44 1.20 1.4873 -4 2 2 62.46 1.71 1.4868 1 -3 3 62.47 2.80 1.4866 -1 1 4 63.22 2.40 1.4708 -1 7 0 64.18 2.11 1.4511 2 -6 1 64.20 2.99 1.4506 -2 2 4 64.21 1.42 1.4505 -4 0 2 65.01 1.33 1.4347 -1 -1 4 65.13 2.89 1.4323 4 0 0 65.78 1.80 1.4198 3 -1 2 66.35 2.72 1.4088 2 0 3 66.67 1.03 1.4029 -2 7 0 67.24 3.96 1.3924 0 2 4 67.31 1.69 1.3910 -1 7 2 68.96 2.83 1.3618 -4 4 0 69.78 1.09 1.3477 2 6 0 69.98 1.12 1.3444 1 7 0 70.64 1.36 1.3334 -4 0 3 70.67 2.46 1.3330 -2 -6 1 71.04 1.47 1.3269 -2 -2 4 71.15 1.79 1.3251 -3 -3 3 71.65 1.41 1.3171 -4 -2 2 71.81 2.57 1.3145 4 -2 1 72.17 1.33 1.3089 -4 4 3 73.47 1.60 1.2889 1 1 4 73.77 1.04 1.2844 -3 -1 4 74.39 1.31 1.2752 -3 7 0 74.60 1.54 1.2722 -2 8 1 75.57 1.01 1.2582 3 3 2 75.97 1.09 1.2526 -1 7 3 77.68 1.63 1.2292 -3 5 4 78.16 1.17 1.2229 -4 -2 3 78.83 1.65 1.2142 -4 2 4 79.28 1.31 1.2084 3 5 1 81.20 1.53 1.1847 2 6 2 83.00 1.07 1.1634 -5 1 0 84.41 1.10 1.1476 3 -3 3 84.64 1.13 1.1450 -5 -1 2 85.52 1.05 1.1355 -5 5 1 86.42 1.38 1.1260 2 -2 4 87.55 1.01 1.1143 -1 9 2 89.36 1.07 1.0963 1 -9 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.