Clinoenstatite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R070276 Tribaudino M, Nestola F, Camara F, Domeneghetti M C American Mineralogist 87 (2002) 648-657 The high-temperature P2_1/c - C2/c phase transition in Fe-free pyroxene (Ca.15Mg1.85Si2O6): Structural and thermodynamic behavior Sample: dien1 T = 1038 deg C CELL PARAMETERS: 9.6030 8.8150 5.1620 90.000 108.350 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) O 0.86851 0.33792 0.17346 1.000 1.937 O 0.37326 0.84298 0.13288 1.000 1.927 O 0.12306 0.49709 0.33023 1.000 2.560 O 0.62729 0.98937 0.37205 1.000 3.184 O 0.10337 0.26371 0.58561 1.000 2.471 O 0.60188 0.71307 0.48527 1.000 2.474 Si 0.04316 0.33983 0.27886 1.000 1.525 Si 0.54744 0.84026 0.24409 1.000 1.744 Mg 0.24987 0.65144 0.23118 1.000 2.038 Mg 0.25375 0.01747 0.23273 0.850 3.291 Ca 0.25375 0.01747 0.23273 0.150 3.291 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 9.019717853 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.98 1.07 6.3364 1 1 0 20.15 7.53 4.4075 0 2 0 20.74 2.71 4.2825 0 1 1 25.29 2.45 3.5210 1 1 1 27.21 39.67 3.2768 0 2 1 28.17 34.57 3.1682 2 2 0 30.05 100.00 2.9737 -2 2 1 31.05 25.23 2.8800 -3 1 1 31.14 53.28 2.8724 3 1 0 32.00 2.14 2.7966 1 3 0 35.39 22.46 2.5366 -1 3 1 35.63 3.31 2.5199 0 3 1 35.73 6.58 2.5127 -2 0 2 36.68 37.23 2.4498 0 0 2 37.01 20.91 2.4291 2 2 1 37.90 3.54 2.3740 -2 3 1 40.87 7.32 2.2078 3 1 1 41.05 3.26 2.1986 1 0 2 42.20 1.40 2.1412 0 2 2 42.37 7.48 2.1333 1 1 2 42.75 22.21 2.1152 -3 3 1 42.81 1.78 2.1121 3 3 0 43.33 4.12 2.0882 -4 2 1 45.00 9.07 2.0144 -4 0 2 45.11 9.19 2.0098 0 4 1 45.73 2.44 1.9840 2 4 0 47.00 6.04 1.9334 -2 4 1 47.34 4.94 1.9203 2 0 2 50.50 1.25 1.8072 -3 3 2 51.17 4.88 1.7852 5 1 0 51.94 5.70 1.7605 2 2 2 52.05 2.74 1.7571 2 4 1 52.90 6.62 1.7309 1 5 0 53.61 1.51 1.7097 4 2 1 55.46 2.78 1.6568 -2 4 2 55.87 1.66 1.6457 -3 1 3 56.13 4.76 1.6386 3 1 2 56.14 3.35 1.6384 0 4 2 57.39 17.53 1.6056 -5 3 1 57.55 15.99 1.6014 -2 2 3 58.24 1.97 1.5841 4 4 0 60.69 2.04 1.5260 -3 5 1 60.74 2.32 1.5249 3 5 0 60.79 2.98 1.5236 -6 0 2 60.99 2.98 1.5191 6 0 0 62.61 2.64 1.4837 -2 3 3 63.09 7.19 1.4737 -1 3 3 63.30 8.77 1.4692 0 6 0 63.96 2.40 1.4555 4 0 2 64.74 1.85 1.4400 -6 2 2 65.20 1.21 1.4310 0 5 2 66.96 2.73 1.3974 -3 5 2 68.20 18.28 1.3750 5 3 1 69.33 3.54 1.3553 -2 4 3 69.38 2.41 1.3545 1 3 3 71.33 5.91 1.3223 -7 1 2 71.92 2.49 1.3129 -5 3 3 71.96 1.05 1.3121 0 4 3 73.52 1.58 1.2881 7 1 0 74.65 1.07 1.2715 -3 1 4 74.85 1.80 1.2686 5 1 2 74.87 2.13 1.2683 -2 6 2 75.45 6.57 1.2600 0 6 2 75.70 2.72 1.2564 -4 0 4 76.76 1.45 1.2417 -7 3 1 78.01 1.02 1.2249 0 0 4 79.04 4.34 1.2115 3 5 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.