Montebrasite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R040067 Groat L A, Raudsepp M, Hawthorne F C, Ercit T S, Sherriff B L, Hartman J S American Mineralogist 75 (1990) 992-1008 The amblygonite-montebrasite series: Characterization by single-crystal structure refinement, infrared spectroscopy and multinuclear MAS-NMR spectroscopy sample AF-46 CELL PARAMETERS: 6.6770 7.7199 6.9531 90.752 117.631 91.230 SPACE GROUP: C-1 ATOM X Y Z OCCUPANCY ISO(B) P -0.01457 0.34047 0.26018 1.000 0.450 Al 0.00000 0.00000 0.00000 1.000 0.474 Al 0.00000 0.00000 0.50000 1.000 0.450 O -0.31600 0.01660 -0.15000 1.000 0.679 O 0.29840 0.05970 0.58290 1.000 0.711 O 0.09980 -0.22220 -0.38600 1.000 0.640 O 0.02600 0.23320 0.09640 1.000 0.797 OH 0.03040 0.08500 -0.23520 0.500 0.726 F 0.03040 0.08500 -0.23520 0.500 0.726 Li 0.05000 -0.31500 0.26300 0.500 1.982 Li 0.06100 -0.32900 0.31000 0.500 1.982 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 7 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 5.840746658 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.38 3.42 6.1580 0 0 1 18.62 8.27 4.7652 -1 1 0 19.04 37.26 4.6621 -1 1 1 19.15 70.57 4.6353 -1 -1 1 19.19 27.92 4.6241 1 1 0 23.05 9.95 3.8578 0 2 0 26.71 2.08 3.3372 -2 0 1 26.95 48.39 3.3082 0 -2 1 27.46 34.49 3.2476 1 -1 1 27.60 43.88 3.2316 0 2 1 28.08 62.50 3.1773 -1 -1 2 28.18 29.11 3.1665 1 1 1 28.32 98.37 3.1510 -1 1 2 29.00 4.34 3.0790 0 0 2 30.23 100.00 2.9563 2 0 0 30.70 8.03 2.9123 -2 0 2 35.19 13.83 2.5505 -2 2 1 35.95 25.25 2.4981 -2 -2 1 36.87 9.31 2.4377 0 -2 2 37.71 33.77 2.3857 -1 3 0 37.76 2.07 2.3826 -2 2 0 37.86 5.60 2.3765 0 2 2 38.61 4.60 2.3320 1 3 0 38.62 4.24 2.3311 -2 2 2 38.95 5.34 2.3121 2 2 0 39.46 9.42 2.2834 2 0 1 40.20 3.11 2.2430 -2 0 3 41.19 6.65 2.1918 -1 1 3 42.83 22.24 2.1116 1 -3 1 43.26 7.61 2.0914 -3 -1 2 44.06 2.15 2.0551 -1 3 2 44.29 5.95 2.0453 1 3 1 45.47 2.24 1.9947 2 -2 1 46.75 24.96 1.9432 -2 -2 3 46.92 1.26 1.9366 2 2 1 46.96 7.09 1.9350 -2 2 3 47.12 6.84 1.9289 0 4 0 47.24 5.03 1.9240 -3 1 0 48.00 18.57 1.8955 3 1 0 49.91 2.89 1.8272 0 4 1 50.93 12.47 1.7928 0 2 3 52.19 1.58 1.7525 1 -3 2 52.77 20.89 1.7346 -2 0 4 53.97 2.35 1.6990 -1 3 3 54.72 1.36 1.6774 -3 3 2 55.03 2.79 1.6686 -4 0 2 55.30 4.31 1.6613 -1 -1 4 55.56 11.78 1.6541 0 -4 2 55.67 1.27 1.6511 -3 -3 2 55.72 1.30 1.6496 -3 -3 1 55.79 1.55 1.6476 -1 1 4 56.09 5.35 1.6397 3 -1 1 56.69 4.22 1.6238 2 -2 2 56.93 2.11 1.6173 3 1 1 56.99 6.83 1.6158 0 4 2 57.12 14.55 1.6126 -2 4 2 57.46 8.15 1.6037 -2 -4 2 57.55 1.22 1.6015 -3 -1 4 58.07 15.60 1.5884 -3 3 0 58.28 14.60 1.5833 2 2 2 58.59 9.00 1.5755 -2 2 4 59.48 1.18 1.5540 -3 3 3 60.02 9.49 1.5414 3 3 0 60.10 2.29 1.5395 0 0 4 60.96 8.91 1.5199 -4 -2 2 61.92 1.03 1.4986 2 -4 1 62.43 1.34 1.4876 -4 2 3 62.87 9.13 1.4782 4 0 0 62.89 3.79 1.4777 -4 -2 1 63.09 1.47 1.4735 -4 -2 3 63.93 11.36 1.4561 -4 0 4 64.59 2.22 1.4429 0 -2 4 65.18 2.71 1.4313 1 -5 1 65.37 7.95 1.4276 -1 -3 4 65.54 3.34 1.4243 0 -4 3 65.98 8.10 1.4158 -1 -5 2 66.60 7.38 1.4041 -1 5 2 66.72 6.53 1.4019 -1 3 4 67.10 3.49 1.3949 -4 2 0 67.82 3.24 1.3819 -3 -3 4 67.95 2.10 1.3795 -3 3 4 68.02 5.28 1.3783 3 -1 2 68.77 1.17 1.3650 -4 2 4 69.71 3.95 1.3489 -3 -1 5 70.46 1.81 1.3364 2 -2 3 70.72 1.42 1.3321 1 -1 4 71.26 2.25 1.3234 2 -4 2 72.19 2.85 1.3086 2 2 3 72.42 2.82 1.3049 1 -5 2 72.72 1.78 1.3003 -2 2 5 73.32 3.56 1.2912 -1 -5 3 73.67 1.28 1.2859 0 6 0 73.83 2.86 1.2836 -4 0 5 74.07 5.09 1.2800 2 4 2 74.21 4.76 1.2780 -3 5 1 74.39 10.16 1.2753 -4 4 2 74.68 1.86 1.2710 -1 5 3 74.95 1.35 1.2671 1 5 2 76.11 7.67 1.2506 -3 -5 2 76.17 3.78 1.2499 4 -2 1 76.23 3.10 1.2490 -4 -4 2 76.31 1.62 1.2478 -3 -5 1 76.60 4.72 1.2439 -5 -1 4 78.13 3.44 1.2233 -4 -4 1 78.54 1.38 1.2179 -4 2 5 79.03 3.05 1.2116 -3 5 3 79.39 3.85 1.2070 1 -3 4 80.28 2.28 1.1959 -1 -3 5 80.90 1.53 1.1882 0 4 4 81.78 5.12 1.1777 1 3 4 82.52 1.40 1.1690 -5 -3 3 82.65 1.99 1.1675 3 -1 3 82.78 1.62 1.1660 2 6 0 82.91 2.40 1.1645 0 2 5 83.02 2.78 1.1632 1 -5 3 83.11 3.02 1.1622 2 0 4 84.94 1.04 1.1417 4 0 2 86.21 1.63 1.1282 1 5 3 86.73 1.66 1.1227 2 -2 4 88.51 1.73 1.1047 2 6 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.