Isocubanite Diffraction data computed using the structure from the paper listed below, along with the cell parameters rfined from single crystal data of R090050 Szymanski J T Zeitschrift fur Kristallographie 140 (1974) 240-248 The crystal structure of high-temperature CuFe2S3 Locality: Strathcona mine, Sudbury, Ontario CELL PARAMETERS: 5.2948 5.2948 5.2948 90.000 90.000 90.000 SPACE GROUP: F-43m ATOM X Y Z OCCUPANCY ISO(B) Cu 0.25000 0.25000 0.25000 0.302 1.320 Fe 0.25000 0.25000 0.25000 0.604 1.320 Cu 0.75000 0.75000 0.75000 0.031 1.320 Fe 0.75000 0.75000 0.75000 0.063 1.320 S 0.00000 0.00000 0.00000 1.000 1.420 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 4 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 74.54926517 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 29.21 100.00 3.0570 1 1 1 33.86 11.58 2.6474 2 0 0 48.64 72.67 1.8720 2 2 0 57.75 31.27 1.5964 3 1 1 60.58 2.31 1.5285 2 2 2 71.24 8.73 1.3237 4 0 0 78.79 9.71 1.2147 3 3 1 81.26 2.02 1.1840 4 2 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.