Clintonite-1M Diffraction data computed using the structute from the paper listed below, along with the cell parameters refined from single crystal data of R070197 Joswig W, Amthauer G, Takeuchi Y American Mineralogist 71 (1986) 1194-1197 Neutron-diffraction and Mossbauer spectroscopic study of clintonite (xanthophyllite) CELL PARAMETERS: 5.2010 8.9950 9.8120 90.000 100.250 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Ca 0.50000 0.50000 0.00000 1.000 0.642 Mg 0.00000 0.50000 0.50000 0.730 0.374 Al 0.00000 0.50000 0.50000 0.220 0.374 Fe 0.00000 0.50000 0.50000 0.050 0.374 Mg 0.50000 0.32982 0.50000 0.770 0.439 Al 0.50000 0.32982 0.50000 0.230 0.439 Ti 0.50000 0.32982 0.50000 0.003 0.439 Si 0.57049 0.16705 0.20976 0.300 0.444 Al 0.57049 0.16705 0.20976 0.673 0.444 Fe 0.57049 0.16705 0.20976 0.027 0.444 O 0.42771 0.00000 0.15161 1.000 0.894 O 0.86158 0.18853 0.15029 1.000 0.881 O 0.63088 0.16856 0.38782 1.000 0.754 O 0.62827 0.50000 0.39774 1.000 0.810 H 0.59660 0.50000 0.30010 1.000 3.245 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 8 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 6.652286915 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.16 32.30 9.6554 0 0 1 19.74 5.24 4.4975 0 2 0 19.96 6.09 4.4483 1 1 0 21.80 2.95 4.0769 0 2 1 23.27 18.22 3.8218 1 1 1 25.03 35.47 3.5570 -1 1 2 27.10 50.46 3.2908 0 2 2 27.72 67.22 3.2185 0 0 3 29.33 48.78 3.0451 1 1 2 31.69 40.45 2.8231 -1 1 3 34.26 22.70 2.6173 0 2 3 34.63 5.76 2.5904 -2 0 1 34.67 11.54 2.5871 1 3 0 35.07 50.13 2.5590 2 0 0 35.09 100.00 2.5571 -1 3 1 36.70 8.04 2.4485 -2 0 2 36.77 16.43 2.4446 1 3 1 36.92 11.98 2.4348 1 1 3 37.94 7.77 2.3713 2 0 1 37.95 14.79 2.3708 -1 3 2 39.63 3.28 2.2742 -1 1 4 40.56 1.89 2.2242 2 2 0 40.97 9.18 2.2031 -2 0 3 41.04 18.22 2.1994 1 3 2 41.22 2.17 2.1901 0 4 1 42.02 5.67 2.1504 -2 2 2 42.50 1.07 2.1269 0 2 4 42.83 47.44 2.1113 -1 3 3 42.84 23.83 2.1109 2 0 2 43.13 7.75 2.0976 2 2 1 44.44 9.70 2.0385 0 4 2 45.87 7.64 1.9785 -2 2 3 46.92 5.31 1.9363 -2 0 4 47.00 10.83 1.9333 1 3 3 47.06 12.40 1.9311 0 0 5 47.59 4.48 1.9109 2 2 2 49.26 7.19 1.8499 -1 3 4 49.28 3.52 1.8491 2 0 3 49.44 1.58 1.8434 0 4 3 54.17 3.57 1.6931 -2 0 5 54.26 7.02 1.6907 1 3 4 54.74 1.11 1.6768 -3 1 2 55.53 3.61 1.6550 1 5 1 56.39 5.09 1.6317 2 4 1 56.39 1.64 1.6315 -1 5 2 56.88 27.11 1.6189 -1 3 5 56.91 13.63 1.6181 2 0 4 57.25 5.09 1.6092 0 0 6 57.37 8.37 1.6061 -3 1 3 57.42 2.36 1.6048 3 1 1 58.66 2.70 1.5737 -2 4 3 58.72 7.67 1.5724 1 5 2 60.11 2.39 1.5392 -1 5 3 60.12 6.20 1.5391 2 4 2 61.60 2.67 1.5056 -3 1 4 61.67 1.96 1.5040 3 1 2 61.82 60.08 1.5008 -3 3 1 61.89 29.85 1.4992 0 6 0 62.47 20.60 1.4867 -2 0 6 62.56 40.74 1.4848 1 3 5 63.39 1.33 1.4673 -2 4 4 63.45 1.08 1.4660 1 5 3 67.96 1.29 1.3793 0 0 7 67.97 2.31 1.3792 -1 1 7 69.02 6.03 1.3608 -3 3 4 69.08 5.70 1.3596 3 3 2 69.12 5.82 1.3590 0 6 3 71.55 2.48 1.3187 0 2 7 71.72 4.27 1.3159 -2 0 7 71.82 8.64 1.3145 1 3 6 72.90 1.50 1.2975 -2 6 1 73.06 4.79 1.2952 -4 0 2 73.16 9.41 1.2935 2 6 0 74.39 1.16 1.2752 -3 3 5 74.48 1.22 1.2739 3 3 3 74.51 1.18 1.2735 0 6 4 74.82 1.22 1.2690 -4 0 3 74.94 2.56 1.2672 2 6 1 75.21 2.07 1.2633 1 1 7 75.24 1.77 1.2630 -2 2 7 76.88 1.54 1.2400 4 0 1 76.92 3.04 1.2394 -2 6 3 77.57 1.15 1.2307 4 2 0 78.06 1.40 1.2242 -4 0 4 78.21 2.81 1.2223 2 6 2 78.41 1.81 1.2196 -1 7 2 78.58 2.68 1.2174 2 2 6 78.91 1.10 1.2132 -1 1 8 79.24 3.21 1.2089 -3 5 3 79.40 1.63 1.2069 0 0 8 80.32 3.41 1.1954 4 2 1 80.41 1.07 1.1943 1 7 2 81.11 3.23 1.1857 -3 3 6 81.14 1.13 1.1854 -2 6 4 81.22 3.22 1.1844 3 3 4 81.23 3.24 1.1842 0 6 5 81.48 1.40 1.1813 -4 2 4 81.62 3.39 1.1796 -1 7 3 81.94 2.48 1.1758 0 4 7 82.91 1.10 1.1645 2 6 3 82.93 1.90 1.1642 -3 5 4 82.99 1.39 1.1635 3 5 2 84.59 1.11 1.1456 1 7 3 85.37 2.20 1.1371 -2 2 8 88.71 1.19 1.1027 -1 5 7 88.76 1.27 1.1023 2 4 6 88.83 3.60 1.1015 -4 0 6 89.02 7.17 1.0997 2 6 4 89.13 1.26 1.0986 2 2 7 89.17 1.90 1.0982 -3 3 7 89.30 1.77 1.0970 3 3 5 89.30 1.82 1.0969 0 6 6 89.50 1.19 1.0951 0 8 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.