Aminoffite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100055 Huminicki D M C, Hawthorne F C The Canadian Mineralogist 40 (2002) 915-922 Refinement of the crystal structure of aminoffite AMCSD#0005733 CELL PARAMETERS: 9.8010 9.8010 9.8240 90.000 90.000 90.000 ALTERNATE SETTING FOR SPACE GROUP: P4_2/n ATOM X Y Z OCCUPANCY ISO(B) Ca 0.06286 0.04403 0.25852 1.000 0.758 Ca 0.25000 0.75000 0.25956 1.000 0.553 Si 0.03770 0.76281 0.02968 1.000 0.521 Si 0.25000 0.25000 0.01020 1.000 0.497 Be 0.03710 0.76740 0.52680 1.000 0.734 O 0.37330 0.60990 0.08740 1.000 0.679 O 0.10540 0.62430 0.09340 1.000 0.695 O 0.23280 0.38650 0.10100 1.000 0.632 O 0.61850 0.72720 0.09030 1.000 0.726 O 0.78980 0.46560 0.13600 1.000 0.995 O 0.96690 0.23390 0.13410 1.000 0.719 H 0.75600 0.54800 0.18100 1.000 1.934 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 9 MAX. ABS. INTENSITY / VOLUME**2: 9.499064716 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.76 29.66 6.9385 1 0 1 12.77 8.32 6.9304 1 1 0 18.06 1.31 4.9120 0 0 2 18.10 10.90 4.9005 2 0 0 20.22 6.68 4.3914 1 0 2 20.25 25.09 4.3852 2 0 1 22.18 30.32 4.0075 1 1 2 22.21 8.69 4.0028 2 1 1 25.68 30.81 3.4692 2 0 2 27.27 3.08 3.2704 2 1 2 28.74 5.74 3.1059 1 0 3 28.80 30.62 3.1001 3 0 1 28.81 5.13 3.0993 3 1 0 30.18 2.31 2.9608 1 1 3 30.24 1.17 2.9557 3 1 1 30.24 3.46 2.9557 1 3 1 31.60 58.11 2.8315 2 2 2 32.90 6.10 2.7227 2 0 3 34.18 5.94 2.6234 2 1 3 34.18 4.37 2.6234 1 2 3 34.21 64.29 2.6212 3 1 2 34.21 35.71 2.6212 1 3 2 34.23 6.43 2.6199 3 2 1 34.23 16.03 2.6199 2 3 1 36.59 1.64 2.4560 0 0 4 36.68 21.75 2.4502 4 0 0 37.76 21.30 2.3823 1 0 4 37.83 14.54 2.3784 3 2 2 38.94 7.57 2.3128 3 0 3 42.18 1.86 2.1426 2 1 4 42.18 2.05 2.1426 1 2 4 42.24 30.07 2.1397 1 4 2 42.24 11.11 2.1397 4 1 2 42.25 2.39 2.1390 2 4 1 42.25 1.87 2.1390 4 2 1 43.26 2.31 2.0916 3 2 3 43.26 6.45 2.0916 2 3 3 45.26 24.07 2.0037 2 2 4 47.22 6.68 1.9249 3 1 4 47.22 1.31 1.9249 1 3 4 47.29 9.98 1.9223 5 0 1 47.29 6.45 1.9221 1 5 0 50.10 1.13 1.8206 3 4 2 51.04 5.81 1.7895 2 5 1 51.04 1.50 1.7895 5 2 1 52.77 13.72 1.7346 4 0 4 52.84 8.73 1.7326 4 4 0 53.66 2.25 1.7081 4 1 4 54.50 6.39 1.6838 3 0 5 54.53 8.48 1.6827 3 3 4 54.56 3.03 1.6819 5 0 3 54.60 15.19 1.6809 5 3 0 54.60 4.78 1.6809 3 5 0 55.46 1.58 1.6568 3 5 1 55.46 1.19 1.6568 5 3 1 56.18 3.45 1.6373 0 0 6 56.26 5.27 1.6352 2 4 4 56.26 1.91 1.6352 4 2 4 56.32 11.57 1.6335 6 0 0 57.03 1.04 1.6150 1 0 6 57.91 2.47 1.5924 3 2 5 57.91 3.96 1.5924 2 3 5 57.97 3.29 1.5908 5 2 3 57.97 5.56 1.5908 2 5 3 57.99 7.74 1.5903 5 3 2 57.99 6.35 1.5903 3 5 2 60.35 2.19 1.5338 2 1 6 60.42 2.43 1.5321 5 0 4 60.42 1.31 1.5321 4 3 4 61.29 1.01 1.5124 4 5 1 62.77 4.58 1.4804 2 2 6 64.35 4.16 1.4477 3 1 6 64.35 1.17 1.4477 1 3 6 65.98 2.35 1.4158 4 4 4 66.69 7.90 1.4026 3 2 6 66.69 2.03 1.4026 2 3 6 67.50 2.10 1.3877 5 0 5 67.59 1.10 1.3861 7 1 0 68.98 1.32 1.3614 4 0 6 69.05 2.52 1.3601 6 0 4 69.11 3.11 1.3592 6 4 0 69.74 1.22 1.3484 1 4 6 70.45 1.15 1.3366 2 1 7 70.45 1.11 1.3366 1 2 7 70.49 3.85 1.3358 3 3 6 70.61 1.42 1.3340 5 5 2 70.61 8.54 1.3340 7 1 2 70.61 1.30 1.3340 1 7 2 72.10 1.24 1.3099 4 6 2 72.81 1.71 1.2990 5 4 4 73.60 2.96 1.2869 3 7 0 73.60 3.86 1.2869 7 3 0 75.68 1.32 1.2566 5 0 6 76.52 1.14 1.2449 7 3 2 76.52 3.34 1.2449 3 7 2 77.77 1.90 1.2280 0 0 8 77.99 1.20 1.2251 8 0 0 79.38 1.33 1.2071 7 1 4 80.82 4.04 1.1892 4 6 4 80.82 1.13 1.1892 6 4 4 80.86 1.99 1.1887 8 0 2 80.88 2.30 1.1885 2 8 0 81.54 1.19 1.1805 7 2 4 81.58 1.26 1.1801 7 4 2 82.19 5.50 1.1729 3 5 6 82.19 4.63 1.1729 5 3 6 83.72 1.71 1.1552 2 8 2 83.72 1.22 1.1552 8 2 2 85.08 1.57 1.1402 7 0 5 87.17 1.28 1.1182 5 4 6 87.84 2.66 1.1114 2 5 7 87.84 1.73 1.1114 5 2 7 87.99 3.33 1.1099 7 5 2 87.99 2.72 1.1099 5 7 2 89.21 2.29 1.0978 4 0 8 89.92 3.14 1.0910 1 4 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.