Chalcophanite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R050605 Post J E, Appleman D E American Mineralogist 73 (1988) 1401-1404 Chalcophanite, ZnMn3O7.3(H2O): New crystal-structure determinations Locality: Bisbee, Arizona Note: U(1,2) of O3 altered to match symmetry constraints Note: H positions determined by energy modelling CELL PARAMETERS: 7.5410 7.5410 20.8170 90.000 90.000 120.000 SPACE GROUP: R-3 ATOM X Y Z OCCUPANCY ISO(B) Mn 0.71869 0.57771 0.99948 1.000 0.539 Zn 0.00000 0.00000 0.09997 1.000 0.834 O 0.52784 0.62297 0.04721 1.000 0.670 O 0.26077 0.20655 0.05048 1.000 0.802 O 0.00000 0.00000 0.71250 1.000 0.655 O 0.17900 0.93107 0.16435 1.000 1.337 H 0.22900 0.02500 0.19800 1.000 1.000 H 0.31000 0.94000 0.14400 1.000 1.000 X-RAY WAVELENGTHS: 1.540562 1.544390 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 5 +/- 19 MAX. ABS. INTENSITY / VOLUME**2: 48.84922351 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.75 / 12.78 100.00 / 50.00 6.9390 0 0 3 14.20 / 14.24 10.75 / 5.37 6.2313 1 0 1 16.01 / 16.05 1.72 / 0.86 5.5319 0 1 2 21.82 / 21.87 27.66 / 13.83 4.0700 1 0 4 25.35 / 25.41 18.61 / 9.31 3.5107 0 1 5 25.65 / 25.72 13.75 / 6.87 3.4695 0 0 6 26.89 / 26.96 4.23 / 2.12 3.3130 2 -1 3 26.89 / 26.96 3.34 / 1.67 3.3130 1 1 3 27.63 / 27.70 2.04 / 1.02 3.2259 0 2 1 28.63 / 28.70 1.06 / 0.53 3.1156 2 0 2 32.34 / 32.42 12.19 / 6.09 2.7660 0 2 4 33.07 / 33.16 1.83 / 0.92 2.7065 1 0 7 34.89 / 34.98 6.63 / 3.31 2.5694 2 0 5 35.12 / 35.21 7.49 / 3.75 2.5531 1 1 6 35.12 / 35.21 9.25 / 4.62 2.5531 2 -1 6 36.63 / 36.72 18.27 / 9.13 2.4512 2 1 1 36.63 / 36.72 1.51 / 0.75 2.4512 3 -1 1 37.41 / 37.51 13.94 / 6.97 2.4018 -1 3 2 38.90 / 39.01 1.27 / 0.63 2.3130 0 0 9 40.41 / 40.52 30.65 / 15.33 2.2302 2 1 4 40.41 / 40.52 4.22 / 2.11 2.2302 3 -1 4 41.45 / 41.55 1.20 / 0.60 2.1769 3 0 0 42.54 / 42.65 4.82 / 2.41 2.1233 1 2 5 47.85 / 47.98 14.57 / 7.29 1.8993 2 1 7 48.23 / 48.36 1.12 / 0.56 1.8852 2 2 0 49.38 / 49.51 2.80 / 1.40 1.8440 0 3 6 49.38 / 49.51 2.50 / 1.25 1.8440 3 0 6 50.95 / 51.09 12.34 / 6.17 1.7908 -1 3 8 52.72 / 52.86 1.64 / 0.82 1.7347 0 0 12 53.52 / 53.67 2.87 / 1.43 1.7106 1 3 4 55.26 / 55.41 2.09 / 1.05 1.6609 4 -1 5 55.26 / 55.41 1.99 / 0.99 1.6609 3 1 5 55.42 / 55.57 1.51 / 0.76 1.6565 2 2 6 57.90 / 58.06 19.80 / 9.90 1.5913 2 1 10 59.27 / 59.43 1.74 / 0.87 1.5578 4 0 4 60.90 / 61.07 1.33 / 0.67 1.5200 0 4 5 61.71 / 61.88 9.04 / 4.52 1.5019 -1 3 11 64.69 / 64.87 1.57 / 0.78 1.4398 3 2 4 64.69 / 64.87 1.23 / 0.61 1.4398 5 -2 4 65.44 / 65.62 14.92 / 7.46 1.4251 1 4 0 66.24 / 66.43 1.02 / 0.51 1.4097 2 3 5 66.98 / 67.17 2.87 / 1.44 1.3960 1 4 3 66.98 / 67.17 2.91 / 1.46 1.3960 5 -1 3 69.39 / 69.59 1.18 / 0.59 1.3532 2 0 14 71.51 / 71.72 1.20 / 0.60 1.3182 1 4 6 71.51 / 71.72 1.11 / 0.55 1.3182 4 1 6 71.51 / 71.72 1.18 / 0.59 1.3182 5 -1 6 74.42 / 74.64 3.75 / 1.87 1.2737 -1 3 14 83.53 / 83.78 1.28 / 0.64 1.1565 0 0 18 89.21 / 89.49 1.10 / 0.55 1.0970 -1 3 17 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.