Wilkinsonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060922 Burt J B, Downs R T, Costin G Acta Crystallographica E63 (2007) i122-i124 Single-crystal X-ray refinement of wilkinsonite, Na2Fe2+4Fe3+2Si6O20. Locality: Warrumbungle Volcano, central New South Wales, Australia CELL PARAMETERS: 10.3240 10.7790 8.9230 105.180 96.380 125.250 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Na 0.21036 0.63125 0.38834 1.000 1.033 Na 0.66109 0.61279 0.37244 1.000 1.230 Fe 0.00000 0.00000 0.50000 0.500 0.705 Fe 0.00000 0.50000 0.00000 0.500 0.625 Fe 0.31905 0.85202 0.17897 1.000 0.586 Fe 0.76728 0.82004 0.15109 1.000 0.586 Fe 0.09363 0.93553 0.05864 1.000 0.872 Fe 0.59487 0.94132 0.06557 1.000 0.559 Fe 0.99381 0.73633 0.26446 1.000 0.557 Si 0.47856 0.23504 0.33068 1.000 0.461 Si 0.98595 0.23337 0.34225 1.000 0.391 Si 0.79150 0.33856 0.24104 1.000 0.402 Si 0.72159 0.66157 0.77590 1.000 0.441 Si 0.64857 0.94629 0.44736 1.000 0.480 Si 0.35235 0.55640 0.04592 1.000 0.426 O 0.35818 0.06889 0.16487 1.000 0.624 O 0.86095 0.06772 0.17513 1.000 0.631 O 0.55580 0.95318 0.29564 1.000 0.621 O 0.01485 0.93349 0.27479 1.000 0.602 O 0.24029 0.87626 0.39573 1.000 0.746 O 0.75486 0.88351 0.39477 1.000 0.593 O 0.50726 0.80265 0.50559 1.000 0.639 O 0.95777 0.78451 0.49264 1.000 0.520 O 0.89916 0.32134 0.37379 1.000 0.583 O 0.59320 0.66083 0.64779 1.000 0.546 O 0.33560 0.82749 0.92558 1.000 0.613 O 0.84312 0.83177 0.93604 1.000 0.622 O 0.52551 0.71191 0.03936 1.000 0.679 O 0.06659 0.72728 0.06868 1.000 0.643 O 0.24054 0.60582 0.11124 1.000 0.572 O 0.74816 0.60204 0.12861 1.000 0.590 O 0.59950 0.50029 0.81427 1.000 0.625 O 0.93448 0.50527 0.21937 1.000 0.745 O 0.83356 0.63351 0.68068 1.000 0.598 O 0.67365 0.36341 0.33607 1.000 0.643 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 7 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 7.048358328 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.89 100.00 8.1210 0 0 1 10.98 96.93 8.0613 0 1 0 11.13 8.76 7.9506 1 0 0 11.97 3.63 7.3962 0 -1 1 12.73 1.65 6.9545 -1 0 1 13.91 5.62 6.3650 1 -1 1 14.99 3.09 5.9120 -1 1 1 17.27 2.92 5.1350 -1 2 0 18.36 31.82 4.8324 0 1 1 18.51 6.73 4.7937 -1 -1 1 19.02 1.95 4.6657 -2 2 0 19.04 1.67 4.6605 -2 1 1 20.15 5.40 4.4066 0 -1 2 20.28 6.21 4.3780 0 -2 1 21.24 15.58 4.1823 2 -2 1 21.37 15.82 4.1584 -2 0 1 21.89 2.94 4.0605 0 0 2 22.05 3.14 4.0306 0 2 0 22.92 1.05 3.8799 -1 -1 2 23.23 1.55 3.8290 1 -1 2 23.56 6.34 3.7768 1 -2 2 24.06 20.22 3.6981 0 -2 2 25.69 8.55 3.4672 -2 1 2 25.73 8.19 3.4621 -2 3 0 26.54 4.00 3.3582 1 1 1 27.80 5.04 3.2094 1 0 2 27.80 1.72 3.2086 -1 -2 1 28.30 46.38 3.1531 0 1 2 28.40 49.85 3.1426 0 2 1 28.62 1.19 3.1192 1 -3 2 29.32 2.00 3.0461 -1 -2 2 29.86 2.54 2.9923 2 -3 2 30.04 2.39 2.9749 -2 -1 2 30.24 8.34 2.9560 -2 2 2 30.28 8.06 2.9515 -2 3 1 30.32 21.35 2.9483 0 -1 3 30.52 7.38 2.9291 2 -1 2 30.55 5.58 2.9258 1 2 0 30.56 20.16 2.9255 0 -3 1 30.73 7.73 2.9097 2 1 0 30.93 1.33 2.8908 -1 -1 3 31.56 13.03 2.8351 -3 3 1 31.90 13.11 2.8055 -1 2 2 32.58 28.11 2.7482 3 -1 1 32.72 9.95 2.7371 -3 2 2 33.14 12.35 2.7036 -1 3 1 33.27 70.28 2.6928 -2 0 3 33.33 67.44 2.6881 2 -4 1 33.78 4.55 2.6532 1 -1 3 33.82 16.18 2.6502 3 0 0 34.82 1.05 2.5763 -2 1 3 34.95 1.35 2.5675 -2 4 0 34.97 6.01 2.5658 -3 4 0 34.99 3.47 2.5642 1 -3 3 35.20 8.02 2.5495 -1 1 3 35.33 4.72 2.5406 -4 3 0 35.38 4.91 2.5371 -4 2 1 35.39 56.49 2.5366 2 -4 2 35.45 55.85 2.5324 -2 -1 3 35.56 71.36 2.5248 -4 2 0 35.81 7.52 2.5079 3 -2 2 36.44 2.00 2.4654 0 -3 3 36.52 3.26 2.4606 2 0 2 36.58 1.14 2.4568 -4 3 1 36.63 3.49 2.4532 2 1 1 37.14 30.16 2.4210 2 -2 3 37.21 9.38 2.4162 0 2 2 37.49 27.76 2.3991 -2 -2 1 37.52 1.06 2.3968 -2 -2 2 38.08 4.65 2.3629 -3 1 3 38.35 3.76 2.3471 -1 -3 1 38.53 3.82 2.3367 -1 4 0 38.59 2.46 2.3329 -4 4 0 38.64 1.91 2.3303 -4 2 2 39.13 10.57 2.3019 4 -2 1 39.15 2.63 2.3008 -3 -1 1 39.23 11.14 2.2965 -4 1 0 40.62 1.63 2.2208 2 -4 3 40.83 1.66 2.2101 -2 -2 3 40.96 1.38 2.2033 0 -2 4 41.04 3.03 2.1993 -4 3 2 41.04 3.53 2.1992 -4 4 1 41.23 1.93 2.1895 -1 -3 3 41.24 1.87 2.1890 0 -4 2 41.99 2.73 2.1519 3 -5 1 42.11 3.24 2.1457 -1 0 4 42.74 45.98 2.1156 -2 0 4 42.76 1.14 2.1148 1 -2 4 42.92 45.18 2.1074 2 -5 1 43.27 3.00 2.0911 4 -4 2 43.53 2.24 2.0792 -4 0 2 43.77 42.50 2.0684 4 -1 1 43.78 1.12 2.0679 0 -3 4 43.93 1.25 2.0610 0 -4 3 44.24 1.35 2.0473 -5 3 1 45.20 16.82 2.0062 -2 1 4 45.42 16.38 1.9970 -2 5 0 45.43 2.12 1.9964 4 -2 2 45.64 1.98 1.9876 4 0 0 46.28 1.02 1.9619 -5 2 0 46.30 22.78 1.9607 -4 4 2 46.41 3.27 1.9565 2 -3 4 46.42 1.66 1.9563 -3 0 4 46.75 2.48 1.9430 3 0 2 46.85 3.60 1.9392 -2 -3 2 46.86 1.52 1.9388 1 -5 1 47.49 8.85 1.9145 2 -2 4 47.72 1.97 1.9059 3 1 1 47.95 6.71 1.8971 -2 -3 1 47.98 1.86 1.8961 -4 3 3 48.03 1.88 1.8944 -4 5 1 48.41 1.67 1.8804 -1 -4 2 50.33 1.89 1.8129 -2 2 4 50.54 2.05 1.8058 -2 5 1 50.68 3.49 1.8014 4 -1 2 50.79 3.69 1.7975 4 0 1 51.02 1.05 1.7900 -5 5 1 51.08 1.91 1.7881 5 -4 2 51.29 3.87 1.7812 2 -1 4 51.41 1.71 1.7773 3 -6 2 51.72 3.42 1.7674 2 3 0 51.87 1.20 1.7627 3 -4 4 52.00 1.18 1.7585 -4 -1 3 52.41 1.09 1.7458 5 -5 2 52.42 1.20 1.7455 5 -3 2 52.61 3.89 1.7398 2 -5 4 52.61 1.06 1.7396 -5 3 3 52.65 1.17 1.7383 -5 1 3 52.81 2.77 1.7335 -2 -1 5 52.83 4.16 1.7329 -2 -3 4 52.84 2.97 1.7326 0 -1 5 52.87 1.14 1.7316 0 -3 5 53.02 2.67 1.7272 2 -6 2 53.30 2.65 1.7187 0 -5 1 53.50 1.01 1.7126 1 4 0 54.53 3.61 1.6829 -5 0 2 54.54 1.59 1.6825 2 1 3 54.58 2.29 1.6814 3 -2 4 54.66 1.63 1.6791 2 2 2 55.31 1.36 1.6609 -6 5 0 55.40 1.58 1.6585 -6 3 2 56.47 13.43 1.6296 -2 1 5 56.52 1.81 1.6283 -6 5 1 56.54 1.89 1.6276 -6 4 2 56.74 13.74 1.6225 0 -4 5 56.79 13.94 1.6210 -2 6 0 56.90 13.09 1.6182 0 -5 4 57.19 12.45 1.6108 0 3 3 57.69 1.56 1.5979 -3 -3 3 57.89 3.94 1.5929 5 -5 3 58.06 13.45 1.5887 4 0 2 58.83 1.32 1.5698 -3 -3 1 59.70 12.33 1.5489 6 -6 1 59.85 1.45 1.5453 5 -3 3 59.87 12.03 1.5450 -6 2 3 60.27 2.02 1.5355 6 -5 2 60.58 1.84 1.5284 -6 1 2 61.53 24.15 1.5072 -4 5 3 61.87 4.21 1.4996 -2 2 5 62.03 3.83 1.4962 4 -6 4 62.19 3.78 1.4928 -2 6 1 62.32 21.61 1.4899 6 -6 2 62.44 3.41 1.4874 -4 -2 4 62.56 1.10 1.4848 -1 -2 6 62.61 21.99 1.4836 -6 1 3 62.63 1.02 1.4832 -5 -1 3 62.82 19.13 1.4792 0 -5 5 62.88 2.86 1.4780 -4 4 4 62.99 2.56 1.4757 -4 6 2 63.05 25.52 1.4744 2 -1 5 63.11 1.80 1.4730 -5 -1 1 63.31 5.54 1.4689 0 -3 6 63.60 26.71 1.4629 2 4 0 63.74 1.79 1.4600 -7 4 0 63.78 5.80 1.4593 0 -6 3 64.11 1.02 1.4526 -7 5 1 64.51 1.44 1.4444 -7 3 1 64.79 2.71 1.4389 3 1 3 65.04 1.64 1.4341 6 -7 1 65.15 1.23 1.4318 -6 2 4 65.61 1.42 1.4230 3 2 2 65.70 1.68 1.4211 -6 7 0 65.73 1.54 1.4207 -6 3 4 66.04 1.04 1.4147 5 -4 4 66.64 1.18 1.4035 6 -7 2 66.87 1.36 1.3991 -6 1 4 67.33 3.21 1.3906 6 -4 3 67.46 1.12 1.3884 4 -7 4 67.75 1.13 1.3832 -4 -2 5 67.76 3.06 1.3830 -6 0 1 68.16 1.66 1.3757 0 3 4 68.28 1.82 1.3737 0 4 3 68.57 1.02 1.3685 -6 4 4 68.60 1.12 1.3680 -6 7 1 69.41 5.34 1.3540 2 0 5 69.74 1.18 1.3484 7 -3 1 69.80 6.17 1.3474 4 -6 5 69.90 4.70 1.3458 2 4 1 70.38 4.76 1.3378 -4 -3 4 70.67 1.10 1.3330 -5 -2 2 70.76 1.15 1.3314 7 -7 1 70.78 2.50 1.3311 -7 6 2 70.81 1.16 1.3307 -6 0 4 70.93 5.33 1.3287 -4 5 4 71.00 5.49 1.3276 -4 6 3 71.35 5.07 1.3219 -4 -1 6 71.45 1.22 1.3203 -7 5 3 71.97 1.50 1.3121 -1 4 4 72.73 1.76 1.3002 -1 5 3 73.81 1.02 1.2838 -1 3 5 73.82 2.83 1.2836 -6 3 5 74.08 3.94 1.2797 4 -7 5 74.55 4.47 1.2729 -4 -3 5 75.00 1.27 1.2664 1 0 6 75.02 1.15 1.2661 0 -3 7 75.52 1.30 1.2589 3 -6 6 78.14 5.21 1.2231 4 -5 6 78.98 5.43 1.2123 -4 -4 3 79.30 4.63 1.2081 0 4 4 80.85 1.28 1.1889 -4 0 7 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.