Bertrandite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110025 Downs J W, Ross F K American Mineralogist 72 (1987) 979-983 Neutron-diffraction study of bertrandite Note: O2y has been corrected _database_code_amcsd 0001126 CELL PARAMETERS: 8.7570 15.0580 4.5550 90.000 90.000 90.000 SPACE GROUP: Cmc2_1 ATOM X Y Z OCCUPANCY ISO(B) Si 0.32510 0.11410 0.65400 1.000 0.587 Be 0.17260 0.05249 0.15620 1.000 0.697 Be 0.32640 0.22023 0.15090 1.000 0.779 H 0.00000 0.20060 0.42030 1.000 2.237 H 0.50000 0.36750 0.45300 1.000 2.506 O 0.28990 0.12430 0.00000 1.000 0.721 O 0.20950 0.04300 0.50650 1.000 0.737 O 0.29380 0.20910 0.50120 1.000 0.787 O 0.50000 0.08470 0.59160 1.000 0.897 O 0.50000 0.25530 0.08770 1.000 0.958 O 0.00000 0.08760 0.09780 1.000 0.955 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 13 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 6.700455669 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.69 14.71 7.5700 1 1 0 20.28 94.75 4.3785 2 0 0 20.39 30.95 4.3547 1 3 0 22.78 8.17 3.9029 1 1 1 22.82 38.60 3.8973 0 2 1 23.63 18.59 3.7645 0 4 0 28.35 100.00 3.1477 1 3 1 30.71 11.87 2.9111 2 2 1 30.81 1.06 2.9018 0 4 1 31.21 9.96 2.8657 3 1 0 31.34 4.24 2.8545 2 4 0 31.41 3.29 2.8479 1 5 0 35.58 51.42 2.5233 3 3 0 35.78 19.03 2.5097 0 6 0 37.06 8.20 2.4256 3 1 1 37.24 1.26 2.4148 1 5 1 39.57 44.23 2.2775 0 0 2 40.88 24.56 2.2073 3 3 1 41.06 24.05 2.1981 0 6 1 41.24 8.88 2.1892 4 0 0 41.40 1.50 2.1809 1 1 2 41.47 1.97 2.1774 2 6 0 43.16 3.99 2.0960 3 5 0 44.86 5.24 2.0205 2 0 2 44.91 2.07 2.0182 1 3 2 46.21 18.01 1.9645 2 6 1 46.61 4.58 1.9486 0 4 2 47.77 1.45 1.9041 3 5 1 47.91 2.33 1.8989 1 7 1 48.36 1.87 1.8822 0 8 0 51.24 3.67 1.7830 3 1 2 51.32 1.77 1.7803 2 4 2 51.37 1.27 1.7787 1 5 2 52.61 1.11 1.7396 0 8 1 54.26 7.58 1.6907 3 3 2 54.40 6.83 1.6866 0 6 2 55.58 9.26 1.6536 5 3 0 55.72 1.29 1.6498 4 6 0 55.95 2.72 1.6434 1 9 0 56.64 1.25 1.6252 5 1 1 56.88 3.89 1.6187 3 7 1 58.48 5.31 1.5783 4 0 2 58.66 1.65 1.5738 2 6 2 59.47 7.51 1.5544 5 3 1 59.60 8.40 1.5512 4 6 1 59.83 4.22 1.5459 1 9 1 59.98 3.61 1.5423 3 5 2 62.39 1.89 1.4884 0 2 3 63.77 5.71 1.4595 6 0 0 64.16 13.17 1.4516 3 9 0 64.19 1.33 1.4509 0 8 2 65.06 6.99 1.4337 1 3 3 65.26 1.10 1.4297 0 10 1 66.33 1.20 1.4092 2 2 3 67.75 1.26 1.3830 3 9 1 68.67 2.67 1.3668 6 2 1 69.02 1.12 1.3608 6 4 0 70.36 2.74 1.3381 5 3 2 70.48 1.08 1.3361 4 6 2 70.69 1.10 1.3327 1 9 2 72.64 1.32 1.3015 5 7 1 72.68 10.74 1.3010 3 3 3 72.80 11.56 1.2991 0 6 3 75.33 2.12 1.2617 6 6 0 75.81 2.13 1.2548 0 12 0 76.49 10.24 1.2454 2 6 3 77.71 4.95 1.2288 6 0 2 78.07 5.85 1.2241 3 9 2 78.70 4.12 1.2159 6 6 1 79.17 4.29 1.2098 5 9 0 79.17 1.15 1.2098 0 12 1 79.45 6.42 1.2063 2 12 0 80.28 1.61 1.1959 3 11 1 82.18 5.83 1.1729 7 3 1 82.50 3.26 1.1693 5 9 1 82.59 1.48 1.1682 6 4 2 82.77 1.14 1.1661 2 12 1 84.95 1.19 1.1417 3 7 3 87.15 7.29 1.1184 5 3 3 88.62 2.17 1.1036 6 6 2 88.78 1.37 1.1021 2 0 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.