Clinoferrosilite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R141085 Hugh-Jones D A, Woodland A B, Angel R J American Mineralogist 79 (1994) 1032-1041 The structure of high-pressure C2/c ferrosilite and crystal chemistry of high-pressure C2/c pyroxenes P = room pressure _database_code_amcsd 0001679 CELL PARAMETERS: 9.7270 8.9740 5.2610 90.000 108.520 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Fe 0.25120 0.65380 0.22620 1.000 0.920 Fe 0.22560 0.01450 0.22390 1.000 1.130 Si 0.04540 0.33840 0.29150 1.000 0.640 Si 0.55310 0.83340 0.24310 1.000 0.770 O 0.87100 0.33800 0.17800 1.000 0.620 O 0.37900 0.83700 0.13700 1.000 0.590 O 0.12500 0.49600 0.33500 1.000 0.700 O 0.63300 0.98100 0.38700 1.000 1.170 O 0.10600 0.26600 0.59700 1.000 1.450 O 0.60800 0.70200 0.47000 1.000 1.600 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 17.19831354 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.59 4.28 9.2233 1 0 0 13.77 28.88 6.4319 1 1 0 19.25 37.12 4.6116 2 0 0 19.96 5.92 4.4478 -1 1 1 20.37 3.33 4.3602 0 1 1 22.03 1.33 4.0349 1 2 0 23.88 4.53 3.7266 -2 1 1 26.41 2.06 3.3748 -1 2 1 26.72 1.13 3.3361 0 2 1 27.74 34.20 3.2159 2 2 0 29.04 1.57 3.0744 3 0 0 29.53 100.00 3.0253 -2 2 1 30.37 1.76 2.9435 1 2 1 30.58 19.83 2.9238 -3 1 1 30.74 53.23 2.9085 3 1 0 34.13 1.18 2.6272 -1 0 2 34.73 58.40 2.5830 -1 3 1 35.39 2.38 2.5362 3 2 0 35.61 4.32 2.5214 -1 1 2 36.01 50.92 2.4943 0 0 2 36.44 28.02 2.4657 2 2 1 37.22 1.62 2.4158 -2 3 1 37.91 12.01 2.3735 1 3 1 38.78 3.95 2.3221 -4 1 1 39.06 1.57 2.3058 4 0 0 39.92 2.06 2.2582 -3 1 2 40.32 3.55 2.2371 3 1 1 40.35 6.88 2.2355 1 0 2 40.57 2.55 2.2239 -2 2 2 41.42 1.66 2.1801 0 2 2 41.64 8.93 2.1692 1 1 2 42.02 45.28 2.1501 -3 3 1 42.67 10.66 2.1190 -4 2 1 43.06 2.52 2.1008 2 3 1 44.16 1.32 2.0509 4 2 0 44.22 17.60 2.0482 -4 0 2 44.27 2.92 2.0461 0 4 1 44.93 1.80 2.0174 2 4 0 45.42 2.82 1.9969 -4 1 2 46.13 5.69 1.9677 -2 4 1 46.57 11.79 1.9500 2 0 2 49.41 1.35 1.8447 5 0 0 49.59 1.93 1.8383 4 1 1 49.88 4.77 1.8283 3 3 1 50.35 1.25 1.8123 3 4 0 51.07 4.98 1.7884 2 2 2 51.14 3.85 1.7860 2 4 1 51.90 12.34 1.7618 1 5 0 52.84 5.43 1.7325 4 2 1 53.73 1.24 1.7061 5 2 0 53.80 1.55 1.7040 -1 1 3 54.15 1.30 1.6938 -1 5 1 54.22 2.19 1.6918 3 0 2 54.37 1.77 1.6874 -2 4 2 54.74 2.22 1.6769 -3 1 3 55.25 6.50 1.6625 3 1 2 56.38 16.49 1.6319 -2 2 3 56.49 23.19 1.6291 -5 3 1 56.94 1.56 1.6172 -3 4 2 57.30 1.04 1.6080 4 4 0 57.80 1.19 1.5953 -6 1 1 57.98 2.99 1.5906 4 3 1 58.29 1.70 1.5830 3 2 2 59.55 3.15 1.5523 -3 5 1 59.65 5.49 1.5500 3 5 0 59.81 6.95 1.5463 -6 0 2 60.20 5.13 1.5372 6 0 0 60.75 1.24 1.5246 -6 2 1 61.32 4.59 1.5117 -2 3 3 61.80 12.94 1.5012 -1 3 3 62.05 12.84 1.4957 0 6 0 62.66 4.51 1.4826 -3 3 3 62.69 2.58 1.4820 -1 5 2 62.99 3.01 1.4756 4 0 2 63.65 1.58 1.4619 -6 2 2 63.90 2.03 1.4568 0 5 2 65.62 1.35 1.4227 2 6 0 65.63 4.17 1.4226 -3 5 2 65.90 1.42 1.4173 3 5 1 66.85 2.21 1.3995 1 5 2 67.17 19.90 1.3937 5 3 1 67.88 3.17 1.3808 -2 4 3 68.03 6.27 1.3780 1 3 3 69.10 1.29 1.3593 2 2 3 70.17 5.35 1.3413 -7 1 2 70.37 1.17 1.3379 6 1 1 70.48 5.24 1.3361 -5 3 3 72.12 1.46 1.3096 -3 0 4 72.51 2.28 1.3036 7 1 0 72.84 1.90 1.2985 -7 2 2 73.56 1.03 1.2875 2 3 3 73.88 9.19 1.2827 0 6 2 74.05 4.75 1.2803 -4 0 4 75.81 1.41 1.2548 4 6 0 76.36 1.57 1.2471 0 0 4 77.11 1.67 1.2369 -3 5 3 77.54 5.28 1.2311 3 5 2 79.32 3.21 1.2079 -4 6 2 81.02 2.33 1.1868 2 6 2 82.52 1.17 1.1690 -8 2 1 82.72 1.52 1.1666 -6 0 4 86.94 1.21 1.1206 3 6 2 89.39 1.26 1.0961 -8 2 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.