Liebenbergite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R150037 Chen J, Li R, Parise J B, Weidner D J American Mineralogist 81 (1996) 1519-1522 Pressure-induced ordering in (Ni,Mg)2SiO4 olivine Sample: 4 GPa and 800 C, 40 min _database_code_amcsd 0001847 CELL PARAMETERS: 4.7270 10.1490 5.9240 90.000 90.000 90.000 SPACE GROUP: Pbnm ATOM X Y Z OCCUPANCY ISO(B) Ni 0.00000 0.00000 0.00000 0.754 1.342 Mg 0.00000 0.00000 0.00000 0.246 1.342 Ni 0.98730 0.27600 0.25000 0.246 1.342 Mg 0.98730 0.27600 0.25000 0.754 1.342 Si 0.42680 0.09400 0.25000 1.000 0.869 O 0.77190 0.08840 0.25000 1.000 0.553 O 0.22540 0.44690 0.25000 1.000 0.553 O 0.28140 0.16130 0.03460 1.000 0.553 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 9 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 17.79193184 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 17.48 45.07 5.0745 0 2 0 20.73 19.79 4.2850 1 1 0 23.08 23.28 3.8539 0 2 1 24.09 8.41 3.6949 1 0 1 25.66 19.35 3.4719 1 1 1 25.76 6.87 3.4588 1 2 0 29.91 3.03 2.9870 1 2 1 30.17 1.10 2.9620 0 0 2 32.55 76.83 2.7511 1 3 0 35.08 16.89 2.5581 0 2 2 35.38 5.60 2.5373 0 4 0 35.99 45.82 2.4951 1 3 1 36.89 100.00 2.4365 1 1 2 38.07 7.03 2.3635 2 0 0 38.60 7.47 2.3323 0 4 1 39.13 5.87 2.3019 2 1 0 40.08 18.10 2.2498 1 2 2 40.34 13.34 2.2356 1 4 0 42.11 8.19 2.1456 2 1 1 42.18 2.71 2.1425 2 2 0 44.97 13.83 2.0157 1 3 2 46.89 1.33 1.9375 2 3 0 47.17 4.64 1.9269 0 4 2 48.83 8.29 1.8651 1 5 0 50.92 3.45 1.7934 1 1 3 51.36 2.93 1.7790 1 5 1 52.73 59.02 1.7360 2 2 2 52.95 20.48 1.7294 2 4 0 53.43 1.99 1.7149 1 2 3 55.34 6.80 1.6601 2 4 1 56.59 6.44 1.6265 0 6 1 56.78 1.12 1.6214 2 3 2 57.44 9.86 1.6042 1 3 3 58.48 9.63 1.5783 1 5 2 59.30 4.59 1.5583 0 4 3 59.36 4.65 1.5570 3 1 0 61.59 2.17 1.5059 3 1 1 61.64 1.10 1.5048 3 2 0 61.91 1.42 1.4988 2 1 3 62.15 6.57 1.4935 2 4 2 62.30 2.51 1.4903 2 5 1 62.74 17.96 1.4810 0 0 4 63.32 27.03 1.4689 0 6 2 65.33 3.90 1.4283 3 3 0 65.67 1.94 1.4217 0 2 4 66.84 1.12 1.3998 1 1 4 67.45 4.17 1.3885 3 3 1 67.58 9.13 1.3861 1 7 0 68.02 9.53 1.3782 3 1 2 70.15 8.05 1.3416 3 2 2 70.33 2.74 1.3386 3 4 0 72.38 1.93 1.3056 3 4 1 72.48 9.07 1.3040 1 3 4 73.76 1.95 1.2846 0 6 3 74.13 1.26 1.2791 0 4 4 75.80 2.58 1.2550 2 0 4 76.33 2.97 1.2476 2 6 2 76.54 1.25 1.2447 3 5 0 77.28 1.04 1.2347 1 4 4 78.82 1.34 1.2143 2 5 3 81.44 3.52 1.1818 4 0 0 82.76 1.34 1.1662 0 8 2 83.32 2.67 1.1598 1 5 4 83.54 1.97 1.1573 3 3 3 84.42 4.49 1.1475 3 5 2 85.05 1.11 1.1406 2 7 2 85.87 1.11 1.1317 3 6 1 86.52 5.26 1.1249 2 4 4 87.21 2.75 1.1178 2 8 0 88.18 1.75 1.1080 3 4 3 89.89 1.25 1.0913 4 1 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.