Berzelianite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110159 Borchert W Zeitschrift fur Kristallographie 106 (1945) 5-24 Gitterumwandlungen im system Cu2-x Se _database_code_amcsd 0010573 CELL PARAMETERS: 5.8790 5.8790 5.8790 90.000 90.000 90.000 SPACE GROUP: F-43m ATOM X Y Z OCCUPANCY ISO(B) Cu 0.25000 0.25000 0.25000 1.000 0.700 Cu 0.50000 0.50000 0.50000 1.000 0.700 Se 0.00000 0.00000 0.00000 1.000 0.600 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 5 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 247.8846010 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 26.26 28.90 3.3942 1 1 1 30.41 19.00 2.9395 2 0 0 43.54 100.00 2.0785 2 2 0 51.56 11.86 1.7726 3 1 1 54.03 4.54 1.6971 2 2 2 63.27 14.37 1.4698 4 0 0 69.72 4.14 1.3487 3 3 1 71.81 5.42 1.3146 4 2 0 79.94 26.13 1.2000 4 2 2 85.90 2.12 1.1314 5 1 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.