Liebenbergite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120062 Bish D L American Mineralogist 66 (1981) 770-776 Cation ordering in synthetic and natural Ni-Mg olivine synthetic _database_code_amcsd 0000841 CELL PARAMETERS: 4.7349 10.1320 5.9172 90.000 90.000 90.000 SPACE GROUP: Pbnm ATOM X Y Z OCCUPANCY ISO(B) Ni 0.00000 0.00000 0.00000 0.830 0.403 Mg 0.00000 0.00000 0.00000 0.170 0.403 Ni 0.99090 0.27480 0.25000 0.330 0.425 Mg 0.99090 0.27480 0.25000 0.670 0.425 Si 0.42630 0.09370 0.25000 1.000 0.364 O 0.76760 0.09310 0.25000 1.000 0.433 O 0.21990 0.44560 0.25000 1.000 0.449 O 0.27520 0.16250 0.03110 1.000 0.487 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: 21.48183813 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 17.51 34.29 5.0660 0 2 0 20.71 21.05 4.2896 1 1 0 23.11 17.91 3.8483 0 2 1 24.07 6.92 3.6970 1 0 1 25.65 23.47 3.4730 1 1 1 25.75 5.25 3.4592 1 2 0 29.92 2.78 2.9863 1 2 1 32.57 70.72 2.7495 1 3 0 35.13 21.00 2.5548 0 2 2 35.44 6.96 2.5330 0 4 0 36.02 45.64 2.4935 1 3 1 36.91 100.00 2.4355 1 1 2 38.01 8.74 2.3674 2 0 0 38.67 6.82 2.3286 0 4 1 39.07 3.84 2.3054 2 1 0 40.10 15.91 2.2484 1 2 2 40.38 10.61 2.2335 1 4 0 42.06 7.17 2.1481 2 1 1 42.13 2.85 2.1448 2 2 0 45.01 13.80 2.0141 1 3 2 46.87 1.04 1.9386 2 3 0 47.24 4.80 1.9241 0 4 2 48.89 8.36 1.8630 1 5 0 50.96 4.06 1.7920 1 1 3 51.42 3.49 1.7770 1 5 1 52.71 61.96 1.7365 2 2 2 52.94 23.06 1.7296 2 4 0 53.48 1.66 1.7134 1 2 3 55.34 6.87 1.6601 2 4 1 56.69 6.61 1.6238 0 6 1 57.50 10.77 1.6027 1 3 3 58.55 11.57 1.5765 1 5 2 59.25 5.20 1.5595 3 1 0 59.39 4.14 1.5562 0 4 3 61.49 2.79 1.5080 3 1 1 61.91 1.47 1.4987 2 1 3 62.17 5.74 1.4932 2 4 2 62.32 2.19 1.4899 2 5 1 62.82 18.81 1.4793 0 0 4 63.42 28.13 1.4666 0 6 2 65.25 5.31 1.4299 3 3 0 65.76 1.71 1.4200 0 2 4 66.91 1.57 1.3985 1 1 4 67.38 4.84 1.3899 3 3 1 67.69 10.95 1.3842 1 7 0 67.95 9.86 1.3796 3 1 2 70.08 7.54 1.3427 3 2 2 70.27 2.57 1.3395 3 4 0 72.32 1.82 1.3065 3 4 1 72.57 10.46 1.3027 1 3 4 72.71 1.13 1.3004 2 4 3 73.88 2.29 1.2828 0 6 3 74.24 1.92 1.2774 0 4 4 75.83 3.69 1.2545 2 0 4 76.39 4.66 1.2467 2 6 2 76.50 1.27 1.2452 3 5 0 78.88 1.19 1.2136 2 5 3 81.27 4.32 1.1837 4 0 0 82.92 1.30 1.1643 0 8 2 83.43 3.15 1.1585 1 5 4 83.51 2.41 1.1577 3 3 3 84.40 6.23 1.1477 3 5 2 85.14 1.02 1.1396 2 7 2 85.87 1.07 1.1318 3 6 1 86.59 7.52 1.1242 2 4 4 87.31 3.40 1.1167 2 8 0 88.16 1.63 1.1081 3 4 3 89.75 1.07 1.0926 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.