Ammineite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120155 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: 7.8080 10.6830 5.8620 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: 19.81411083 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.05 100.00 6.3038 1 1 0 20.69 61.62 4.2927 1 1 1 22.52 11.77 3.9482 0 2 1 22.78 50.45 3.9040 2 0 0 27.53 1.23 3.2400 1 3 0 30.50 63.61 2.9310 0 0 2 31.55 4.94 2.8357 1 3 1 32.25 6.57 2.7760 2 2 1 33.55 35.18 2.6707 0 4 0 33.72 23.50 2.6578 1 1 2 35.50 12.82 2.5287 3 1 0 36.99 4.78 2.4304 0 4 1 38.40 26.56 2.3439 2 0 2 38.78 14.01 2.3219 3 1 1 40.94 14.17 2.2043 2 4 0 41.55 1.09 2.1736 1 3 2 43.88 2.16 2.0632 2 4 1 43.94 17.67 2.0608 1 5 0 45.88 2.73 1.9780 3 3 1 45.97 23.27 1.9741 0 4 2 46.52 15.68 1.9520 4 0 0 46.72 5.48 1.9442 1 5 1 47.49 9.27 1.9146 3 1 2 48.79 5.64 1.8664 1 1 3 51.90 14.03 1.7617 2 4 2 52.28 1.47 1.7498 4 2 1 53.81 2.14 1.7036 0 6 1 54.43 16.84 1.6858 1 5 2 54.87 1.13 1.6733 1 3 3 55.66 8.22 1.6514 3 5 0 56.65 14.97 1.6247 4 0 2 58.02 2.76 1.5895 3 5 1 58.57 9.66 1.5759 4 4 0 59.81 2.84 1.5462 3 1 3 59.86 1.55 1.5452 5 1 0 60.87 1.59 1.5219 4 4 1 62.12 2.06 1.4941 5 1 1 63.48 4.79 1.4655 0 0 4 64.80 9.36 1.4388 3 5 2 65.38 2.64 1.4274 1 1 4 65.87 1.66 1.4180 1 5 3 67.48 11.24 1.3880 4 4 2 68.37 4.06 1.3720 2 0 4 68.67 1.99 1.3669 5 1 2 72.66 1.65 1.3013 6 0 0 73.75 3.99 1.2848 0 4 4 73.83 1.20 1.2835 4 6 1 74.89 1.71 1.2680 3 1 4 75.35 1.01 1.2613 3 5 3 75.39 2.48 1.2608 5 5 0 78.35 3.50 1.2204 2 4 4 78.75 1.17 1.2152 0 8 2 80.41 4.23 1.1943 1 5 4 80.81 2.34 1.1894 6 0 2 82.13 2.94 1.1735 1 9 0 82.26 3.87 1.1720 4 0 4 82.45 1.48 1.1699 6 4 0 83.46 3.61 1.1582 5 5 2 89.39 3.24 1.0961 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.