Cohenite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100076 Hendricks B S Zeitschrift fur Kristallographie 74 (1930) 534-545 The crystal structure of cementite _database_code_amcsd 0010504 CELL PARAMETERS: 4.5290 5.0870 6.7450 90.000 90.000 90.000 SPACE GROUP: Pbnm ATOM X Y Z OCCUPANCY ISO(B) Fe 0.34000 0.17000 0.06500 1.000 0.700 Fe -0.16000 0.05000 0.25000 1.000 0.700 C 0.00000 0.00000 0.00000 1.000 0.300 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 4 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 54.09363983 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 23.66 3.25 3.7600 1 0 1 26.35 3.04 3.3826 1 1 0 26.43 13.05 3.3725 0 0 2 29.54 5.12 3.0237 1 1 1 37.66 27.82 2.3883 1 1 2 37.80 46.32 2.3799 0 2 1 39.81 15.22 2.2645 2 0 0 40.68 20.16 2.2177 1 2 0 42.93 42.79 2.1067 1 2 1 43.76 64.44 2.0688 2 1 0 44.62 32.95 2.0307 0 2 2 45.02 100.00 2.0138 1 0 3 45.88 46.22 1.9778 2 1 1 48.63 28.78 1.8725 1 1 3 49.17 54.58 1.8530 1 2 2 51.85 13.64 1.7634 2 1 2 54.41 4.70 1.6862 0 0 4 54.47 8.85 1.6845 0 2 3 56.06 4.58 1.6405 2 2 1 58.09 16.59 1.5880 1 3 0 59.83 2.67 1.5458 1 3 1 61.32 7.53 1.5118 2 2 2 61.44 5.50 1.5091 1 1 4 64.90 3.02 1.4367 1 3 2 66.02 1.30 1.4151 3 1 1 66.53 4.51 1.4054 0 2 4 69.22 1.42 1.3573 2 3 0 69.55 1.33 1.3516 2 2 3 70.11 2.43 1.3423 1 2 4 70.85 20.84 1.3300 3 1 2 73.21 1.32 1.2929 1 0 5 75.50 3.58 1.2592 2 3 2 75.94 2.41 1.2530 1 1 5 78.05 13.24 1.2244 1 4 0 78.62 17.95 1.2169 3 1 3 79.57 1.36 1.2047 1 4 1 80.61 9.59 1.1918 0 2 5 80.76 1.19 1.1900 0 4 2 83.13 19.79 1.1620 2 3 3 83.96 8.55 1.1525 1 2 5 85.82 2.79 1.1322 4 0 0 86.04 9.62 1.1300 2 1 5 86.27 10.34 1.1275 3 3 0 86.59 5.02 1.1242 0 0 6 87.77 2.46 1.1121 3 3 1 88.28 11.76 1.1069 0 4 3 88.46 4.19 1.1052 4 1 0 89.17 2.34 1.0982 3 1 4 89.96 3.36 1.0907 4 1 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.