Barrerite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R050135 Meneghinello E, Alberti A, Cruciani G, Sacerdoti M, McIntyre G, Ciambelli P, Rapascciuolo M T European Journal of Mineralogy 12 (2000) 1123-1129 Single crystal neutron diffraction study of the natural zeolite barrerite in its ND4-exchanged form CELL PARAMETERS: 13.6220 18.1790 17.8130 90.000 90.000 90.000 SPACE GROUP: Fmmm ATOM X Y Z OCCUPANCY ISO(B) Si 0.38560 0.30770 0.37610 0.791 2.711 Al 0.38560 0.30770 0.37610 0.208 2.711 Si 0.30100 0.41070 0.50000 0.791 2.711 Al 0.30100 0.41070 0.50000 0.208 2.711 Si 0.38820 0.18400 0.50000 0.791 2.553 Al 0.38820 0.18400 0.50000 0.208 2.553 Si 0.25000 0.25000 0.25000 0.791 2.790 Al 0.25000 0.25000 0.25000 0.208 2.790 O 0.31760 0.30420 0.30130 1.000 4.316 O 0.37200 0.23180 0.42560 1.000 4.264 O 0.35630 0.37990 0.42470 1.000 5.080 O 0.50000 0.31620 0.34890 1.000 3.974 O 0.31530 0.11380 0.50000 1.000 3.974 O 0.30930 0.50000 0.50000 1.000 4.185 O 0.50000 0.15060 0.50000 1.000 3.500 Wa 0.46100 0.12200 0.30600 0.210 4.895 Wa 0.50000 0.13000 0.30700 0.250 2.842 Wa 0.47400 0.00000 0.43100 0.340 11.054 Wa 0.40500 0.00000 0.38600 0.260 8.685 Wa 0.38900 0.00000 0.31900 0.190 5.527 Wa 0.50000 0.50000 0.37200 1.000 6.238 Wa 0.39800 0.09400 0.31600 0.150 6.317 Na 0.50000 0.00000 0.29100 0.106 2.369 K 0.50000 0.00000 0.29100 0.030 2.369 Mg 0.50000 0.00000 0.29100 0.047 2.369 Ca 0.50000 0.00000 0.29100 0.162 2.369 Ba 0.50000 0.00000 0.29100 0.002 2.369 N 0.29100 0.05800 0.29200 0.009 10.264 N 0.50000 0.09000 0.27300 0.120 15.002 N 0.33700 0.02800 0.23400 0.110 9.475 N 0.33800 0.06800 0.33100 0.150 7.106 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 12 +/- 16 +/- 16 MAX. ABS. INTENSITY / VOLUME**2: 10.06624069 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.51 3.89 9.2982 1 1 1 9.73 100.00 9.0895 0 2 0 9.93 50.49 8.9065 0 0 2 13.92 1.74 6.3616 0 2 2 16.26 2.34 5.4506 2 2 0 16.38 2.81 5.4103 2 0 2 16.77 2.25 5.2871 1 3 1 17.00 2.43 5.2143 1 1 3 19.09 27.21 4.6491 2 2 2 20.77 13.14 4.2765 3 1 1 21.95 45.20 4.0493 1 3 3 21.96 8.17 4.0482 0 4 2 22.23 2.90 3.9991 0 2 4 23.87 17.05 3.7273 2 0 4 25.01 1.24 3.5604 3 3 1 25.60 10.40 3.4799 2 4 2 26.17 8.48 3.4055 4 0 0 26.32 9.94 3.3863 1 1 5 27.98 12.03 3.1890 4 2 0 28.05 8.99 3.1809 4 0 2 28.05 2.71 3.1808 0 4 4 28.81 12.67 3.0994 3 3 3 29.48 1.43 3.0298 0 6 0 29.55 27.97 3.0233 1 5 3 29.76 9.99 3.0024 4 2 2 29.82 10.39 2.9960 1 3 5 30.10 1.80 2.9688 0 0 6 31.03 1.00 2.8820 2 4 4 31.93 1.75 2.8027 3 5 1 32.34 7.63 2.7683 2 6 0 33.12 4.25 2.7052 4 0 4 33.64 1.36 2.6640 5 1 1 34.40 4.04 2.6072 2 2 6 34.60 2.91 2.5928 4 2 4 35.04 3.20 2.5606 3 5 3 35.85 2.34 2.5050 0 6 4 36.14 3.10 2.4855 0 4 6 38.40 1.13 2.3439 1 7 3 39.70 1.43 2.2703 6 0 0 40.51 1.49 2.2266 0 0 8 40.96 1.23 2.2035 3 1 7 42.05 1.40 2.1490 5 1 5 42.64 1.10 2.1205 0 6 6 43.94 1.75 2.0608 1 5 7 44.45 3.58 2.0381 5 3 5 48.14 1.43 1.8902 4 8 0 48.98 1.78 1.8596 5 5 5 50.18 2.61 1.8179 0 10 0 50.58 1.69 1.8045 0 8 6 51.29 1.34 1.7813 0 0 10 51.32 1.19 1.7802 6 6 2 52.76 1.52 1.7350 2 6 8 53.92 1.30 1.7003 7 1 5 54.85 1.28 1.6736 8 2 0 55.25 1.96 1.6625 5 7 5 55.90 1.01 1.6448 8 2 2 58.11 2.16 1.5874 4 6 8 58.38 1.03 1.5806 6 8 2 58.99 1.10 1.5659 6 2 8 64.69 2.22 1.4410 4 8 8 71.88 1.43 1.3135 5 11 5 72.69 1.09 1.3008 9 5 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.