Mackayite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060592 Pertlik F Tschermaks Mineralogische und Petrographische Mitteilungen 13 (1969) 219-232 Hydrothermalsynthese, formel und struktur von mackayit, Fe(OH)[Te2O5] Locality: synthetic CELL PARAMETERS: 11.7211 11.7211 14.9880 90.000 90.000 90.000 ALTERNATE SETTING FOR SPACE GROUP: I4_1/acd ATOM X Y Z OCCUPANCY ISO(B) Fe 0.00000 0.25000 0.23010 1.000 -0.995 Te 0.29870 0.34760 0.11140 1.000 -0.981 O 0.25850 0.50850 0.12500 1.000 -0.471 O 0.38070 0.37790 0.00430 1.000 -1.573 O 0.38590 0.17650 0.06100 1.000 -1.118 OH 0.41420 0.66420 0.12500 1.000 -0.894 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 10 +/- 13 MAX. ABS. INTENSITY / VOLUME**2: 53.32518990 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.94 35.77 5.5586 1 1 2 17.93 73.78 4.9480 2 1 1 19.23 7.70 4.6165 2 0 2 21.44 1.09 4.1440 2 2 0 23.75 45.69 3.7470 0 0 4 24.62 1.35 3.6165 2 1 3 26.83 100.00 3.3224 3 1 2 28.09 74.30 3.1770 3 2 1 28.27 52.98 3.1569 2 0 4 30.51 2.88 2.9303 4 0 0 32.05 41.79 2.7930 4 1 1 32.21 25.02 2.7793 2 2 4 32.87 49.83 2.7248 3 2 3 34.02 5.45 2.6351 3 1 4 34.21 33.42 2.6209 4 2 0 34.47 17.92 2.6022 2 1 5 34.60 2.70 2.5922 3 3 2 36.36 39.28 2.4708 4 1 3 37.61 6.94 2.3917 1 1 6 39.02 6.29 2.3083 4 0 4 39.20 9.57 2.2980 2 0 6 40.95 47.55 2.2037 3 2 5 41.07 5.73 2.1976 5 1 2 42.60 13.07 2.1222 4 3 3 43.69 1.72 2.0720 4 4 0 43.70 2.33 2.0715 3 1 6 43.89 18.11 2.0627 4 1 5 46.34 3.55 1.9594 5 1 4 46.49 2.24 1.9535 6 0 0 46.79 5.57 1.9415 5 3 2 47.58 22.87 1.9112 6 1 1 47.85 3.45 1.9010 4 0 6 48.60 14.47 1.8735 0 0 8 49.16 21.76 1.8533 6 2 0 49.17 6.30 1.8529 3 3 6 50.32 12.80 1.8132 4 4 4 50.47 2.40 1.8082 4 2 6 50.78 11.70 1.7978 6 1 3 51.08 8.29 1.7881 3 2 7 51.60 4.06 1.7714 5 3 4 52.74 5.41 1.7355 6 3 1 52.85 15.18 1.7322 6 0 4 53.58 9.90 1.7103 4 1 7 54.23 20.06 1.6915 5 1 6 54.91 2.53 1.6720 3 1 8 55.30 2.92 1.6612 6 2 4 55.73 6.80 1.6493 6 3 3 56.80 5.88 1.6209 6 1 5 56.89 38.81 1.6185 5 5 2 56.89 13.56 1.6185 7 1 2 57.58 9.87 1.6008 7 2 1 58.12 15.28 1.5872 2 1 9 58.37 10.84 1.5809 4 3 7 58.98 8.89 1.5661 5 3 6 60.13 3.04 1.5388 6 0 6 60.41 10.27 1.5324 7 2 3 60.77 8.80 1.5241 4 2 8 61.51 3.04 1.5076 7 3 2 62.26 11.93 1.4912 6 4 4 62.39 1.35 1.4884 6 2 6 62.68 3.98 1.4822 3 2 9 64.12 6.63 1.4523 5 1 8 64.13 4.43 1.4521 2 0 10 64.38 1.86 1.4470 8 1 1 64.89 5.37 1.4369 4 1 9 65.13 6.21 1.4323 6 1 7 65.85 8.36 1.4184 7 2 5 67.05 4.12 1.3959 7 4 3 67.40 9.51 1.3895 3 1 10 67.86 15.08 1.3812 5 5 6 67.86 1.07 1.3812 7 1 6 68.46 4.96 1.3705 5 3 8 68.71 9.43 1.3661 8 3 1 68.80 6.66 1.3645 8 0 4 69.20 1.57 1.3576 4 3 9 69.43 7.87 1.3537 6 3 7 70.58 4.11 1.3344 4 0 10 70.91 8.10 1.3290 8 2 4 71.29 6.34 1.3229 8 3 3 71.55 4.34 1.3187 2 1 11 71.62 8.67 1.3176 6 2 8 72.07 5.48 1.3105 8 4 0 72.08 5.39 1.3103 7 3 6 72.22 4.35 1.3081 8 1 5 72.67 1.09 1.3011 4 2 10 73.00 1.92 1.2961 6 6 4 73.61 2.20 1.2868 7 2 7 74.37 1.72 1.2755 9 1 2 74.97 1.14 1.2668 9 2 1 74.97 2.18 1.2668 7 6 1 75.45 2.49 1.2600 6 1 9 75.68 4.62 1.2566 3 2 11 76.23 1.10 1.2490 0 0 12 76.34 6.32 1.2474 8 3 5 76.78 1.10 1.2415 7 1 8 77.10 2.38 1.2370 8 4 4 77.47 2.39 1.2321 7 6 3 77.72 1.25 1.2287 4 1 11 78.45 4.45 1.2191 9 3 2 79.73 5.46 1.2028 7 4 7 80.25 2.64 1.1962 7 5 6 80.83 2.30 1.1891 6 0 10 81.06 5.26 1.1864 9 4 1 81.28 1.36 1.1836 3 1 12 81.75 5.22 1.1780 4 3 11 82.25 11.36 1.1721 10 0 0 82.25 4.13 1.1721 8 6 0 82.40 2.58 1.1704 9 2 5 82.83 1.52 1.1654 6 2 10 83.50 4.71 1.1577 9 4 3 83.52 1.28 1.1575 7 2 9 83.73 3.98 1.1551 8 3 7 84.26 3.40 1.1493 9 1 6 86.42 5.99 1.1260 2 1 13 87.13 7.22 1.1187 10 0 4 87.81 11.33 1.1117 5 5 10 87.81 4.57 1.1117 7 1 10 88.37 3.24 1.1061 9 4 5 88.79 4.11 1.1019 7 5 8 89.02 5.24 1.0997 8 7 1 89.11 3.48 1.0988 10 2 4 89.25 6.31 1.0975 5 1 12 89.48 5.15 1.0952 8 1 9 89.70 5.20 1.0932 7 6 7 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.