Kesterite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R110173 Bonazzi P, Bindi L, Bernardini G P, Menchetti S The Canadian Mineralogist 41 (2003) 639-647 A model for the mechanism of incorporation of Cu, Fe and Zn in the stannite - kesterite series, Cu2FeSnS4 - Cu2ZnSnS4 Sample: Fe020 _database_code_amcsd 0005842 CELL PARAMETERS: 5.4318 5.4318 10.8740 90.000 90.000 90.000 SPACE GROUP: I-42m ATOM X Y Z OCCUPANCY ISO(B) Cu 0.00000 0.50000 0.25000 0.500 1.406 Zn 0.00000 0.50000 0.25000 0.400 1.406 Fe 0.00000 0.50000 0.25000 0.100 1.406 Cu 0.00000 0.00000 0.00000 1.000 1.555 Sn 0.00000 0.00000 0.50000 1.000 1.049 S 0.75611 0.75611 0.87184 1.000 0.976 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 4 +/- 9 MAX. ABS. INTENSITY / VOLUME**2: 143.5509723 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 16.30 1.52 5.4370 0 0 2 18.26 5.15 4.8593 1 0 1 23.16 1.71 3.8409 1 1 0 28.45 100.00 3.1371 1 1 2 29.63 2.11 3.0150 1 0 3 32.95 4.90 2.7185 0 0 4 32.98 9.78 2.7159 2 0 0 37.00 1.19 2.4296 2 0 2 37.95 2.16 2.3707 2 1 1 44.92 1.01 2.0179 2 1 3 47.31 35.40 1.9213 2 0 4 47.34 17.67 1.9204 2 2 0 56.11 11.55 1.6390 1 1 6 56.16 23.03 1.6379 3 1 2 58.88 3.10 1.5685 2 2 4 69.11 2.25 1.3592 0 0 8 69.18 4.49 1.3579 4 0 0 76.39 7.40 1.2467 3 1 6 76.43 3.70 1.2462 3 3 2 88.03 4.01 1.1095 2 2 8 88.08 8.00 1.1089 4 2 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.