Ammineite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120154 Bojar H P, Walter F, Baumgartner J, Farber G The Canadian Mineralogist 48 (2010) 1359-1371 Ammineite, CuCl2(NH3)2, a new species containing an ammine complex: Mineral data and crystal structure Locality: Calleta Pabellon de Pica, Tarapaca region, Chile _database_code_amcsd 0018300 CELL PARAMETERS: 7.7720 10.6290 5.8340 90.000 90.000 90.000 SPACE GROUP: Cmcm ATOM X Y Z OCCUPANCY ISO(B) Cu 0.50000 0.38685 0.25000 1.000 0.908 Cl 0.50000 0.16546 0.25000 1.000 0.963 Cl 0.50000 0.60817 0.25000 1.000 0.963 N 0.24450 0.38710 0.25000 1.000 0.979 H 0.21000 0.45200 0.25000 1.000 3.948 H 0.20200 0.35600 0.13100 1.000 3.948 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 9 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 20.18002895 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.12 100.00 6.2737 1 1 0 20.79 61.55 4.2723 1 1 1 22.63 11.75 3.9288 0 2 1 22.88 50.41 3.8860 2 0 0 27.67 1.23 3.2238 1 3 0 30.65 63.34 2.9170 0 0 2 31.71 4.93 2.8217 1 3 1 32.41 6.50 2.7628 2 2 1 33.73 34.97 2.6572 0 4 0 33.89 23.42 2.6451 1 1 2 35.67 12.76 2.5170 3 1 0 37.18 4.75 2.4182 0 4 1 38.59 26.45 2.3329 2 0 2 38.97 13.94 2.3111 3 1 1 41.15 14.10 2.1935 2 4 0 41.76 1.09 2.1630 1 3 2 44.11 2.14 2.0531 2 4 1 44.17 17.55 2.0505 1 5 0 46.11 2.72 1.9686 3 3 1 46.21 23.08 1.9644 0 4 2 46.75 15.57 1.9430 4 0 0 46.97 5.43 1.9345 1 5 1 47.73 9.21 1.9056 3 1 2 49.04 5.61 1.8575 1 1 3 52.17 13.93 1.7531 2 4 2 52.54 1.45 1.7416 4 2 1 54.10 2.12 1.6951 0 6 1 54.72 16.69 1.6775 1 5 2 55.16 1.12 1.6652 1 3 3 55.95 8.14 1.6434 3 5 0 56.94 14.85 1.6171 4 0 2 58.34 2.74 1.5818 3 5 1 58.88 9.57 1.5684 4 4 0 60.13 2.82 1.5389 3 1 3 60.16 1.54 1.5380 5 1 0 61.19 1.58 1.5147 4 4 1 62.44 2.04 1.4872 5 1 1 63.82 4.75 1.4585 0 0 4 65.15 9.28 1.4318 3 5 2 65.73 2.62 1.4206 1 1 4 66.24 1.64 1.4110 1 5 3 67.84 11.13 1.3814 4 4 2 68.75 4.03 1.3655 2 0 4 69.03 1.97 1.3605 5 1 2 73.05 1.64 1.2953 6 0 0 74.16 3.95 1.2786 0 4 4 74.25 1.18 1.2773 4 6 1 75.31 1.69 1.2619 3 1 4 75.82 2.46 1.2547 5 5 0 78.80 3.48 1.2145 2 4 4 79.22 1.16 1.2091 0 8 2 80.88 4.20 1.1885 1 5 4 81.26 2.32 1.1839 6 0 2 82.64 2.91 1.1676 1 9 0 82.74 3.85 1.1664 4 0 4 82.92 1.47 1.1644 6 4 0 83.95 3.58 1.1526 5 5 2 89.94 3.23 1.0908 3 5 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.