Boracite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070317 Ito T, Morimoto N, Sadanaga R Acta Crystallographica 4 (1951) 310-316 The crystal structure of boracite Locality: Stassfurt, Germany _database_code_amcsd 0019539 CELL PARAMETERS: 8.5260 8.5390 12.0640 90.000 90.000 90.000 ALTERNATE SETTING FOR SPACE GROUP: Pca2_1 ATOM X Y Z OCCUPANCY ISO(B) Mg 0.50000 0.00000 0.98100 1.000 0.800 Mg 0.23100 -0.26900 0.25000 1.000 0.800 Mg 0.23100 0.26900 0.25000 1.000 0.800 B 0.25000 -0.25000 0.00000 1.000 0.500 B 0.00000 0.00000 0.25000 1.000 0.500 B -0.25000 0.25000 0.00000 1.000 0.500 B 0.50000 0.33000 0.41500 1.000 0.500 B 0.50000 -0.33000 0.41500 1.000 0.500 B 0.17000 0.00000 0.08500 1.000 0.500 B 0.17000 0.00000 -0.41500 1.000 0.500 O 0.00000 0.00000 0.00000 1.000 1.000 O 0.08200 -0.27800 0.47900 1.000 1.000 O 0.15900 0.20100 0.40200 1.000 1.000 O 0.07700 -0.11900 0.32000 1.000 1.000 O 0.41800 0.22200 0.47900 1.000 1.000 O 0.34100 -0.29900 0.40200 1.000 1.000 O 0.42300 0.38100 0.32000 1.000 1.000 O 0.11900 0.07600 0.18000 1.000 1.000 O 0.20100 -0.15900 0.09800 1.000 1.000 O 0.22200 -0.41800 0.02100 1.000 1.000 O 0.38100 -0.42300 0.18000 1.000 1.000 O 0.29900 0.34100 0.09800 1.000 1.000 O 0.27800 0.08200 0.02100 1.000 1.000 Cl 0.52400 0.00000 0.26200 1.000 1.000 X-RAY WAVELENGTHS: 1.540562 1.544390 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 7 +/- 11 MAX. ABS. INTENSITY / VOLUME**2: 4.560411476 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.67 / 14.71 37.17 / 18.59 6.0334 1 1 0 14.67 / 14.71 21.15 / 10.57 6.0320 0 0 2 16.41 / 16.45 7.93 / 3.97 5.3962 1 1 1 20.81 / 20.86 5.83 / 2.91 4.2658 1 1 2 22.10 / 22.15 7.39 / 3.70 4.0194 2 0 1 25.54 / 25.60 27.44 / 13.72 3.4849 0 2 2 25.57 / 25.63 54.52 / 27.26 3.4813 2 0 2 26.62 / 26.68 2.22 / 1.11 3.3462 1 1 3 29.59 / 29.66 100.00 / 50.00 3.0167 2 2 0 29.59 / 29.67 49.96 / 24.98 3.0160 0 0 4 30.53 / 30.61 2.96 / 1.48 2.9252 2 0 3 33.15 / 33.24 20.70 / 10.35 2.6999 1 3 0 33.18 / 33.26 40.80 / 20.40 2.6981 2 2 2 33.18 / 33.27 39.67 / 19.84 2.6977 1 1 4 33.20 / 33.28 18.88 / 9.44 2.6966 3 1 0 34.00 / 34.09 1.38 / 0.69 2.6347 1 3 1 36.43 / 36.52 21.20 / 10.60 2.4643 1 3 2 36.44 / 36.54 6.68 / 3.34 2.4634 0 2 4 36.46 / 36.56 7.31 / 3.66 2.4621 2 0 4 36.47 / 36.56 8.65 / 4.33 2.4618 3 1 2 42.30 / 42.41 13.23 / 6.62 2.1347 0 4 0 42.34 / 42.45 49.61 / 24.80 2.1329 2 2 4 42.37 / 42.48 11.68 / 5.84 2.1315 4 0 0 44.35 / 44.46 27.03 / 13.51 2.0410 1 4 1 44.37 / 44.49 26.92 / 13.46 2.0400 2 3 3 44.38 / 44.49 26.88 / 13.44 2.0396 1 2 5 44.39 / 44.51 26.84 / 13.42 2.0391 3 2 3 44.39 / 44.51 26.84 / 13.42 2.0391 2 1 5 44.41 / 44.52 26.84 / 13.42 2.0383 4 1 1 45.04 / 45.16 1.14 / 0.57 2.0111 3 3 0 45.05 / 45.17 1.46 / 0.73 2.0107 0 0 6 45.70 / 45.82 3.38 / 1.69 1.9838 3 3 1 47.60 / 47.73 1.00 / 0.50 1.9088 2 4 0 47.62 / 47.75 2.01 / 1.01 1.9079 3 3 2 47.63 / 47.76 4.62 / 2.31 1.9075 1 1 6 48.23 / 48.36 1.27 / 0.63 1.8853 2 4 1 48.27 / 48.40 5.03 / 2.52 1.8837 4 2 1 50.08 / 50.21 10.98 / 5.49 1.8199 2 4 2 50.11 / 50.24 5.31 / 2.66 1.8190 0 2 6 50.12 / 50.25 10.08 / 5.04 1.8185 2 0 6 50.13 / 50.26 15.51 / 7.76 1.8183 4 2 2 50.71 / 50.85 2.36 / 1.18 1.7987 3 3 3 52.47 / 52.61 26.91 / 13.46 1.7424 0 4 4 52.53 / 52.67 24.55 / 12.27 1.7407 4 0 4 53.11 / 53.25 3.57 / 1.78 1.7231 4 2 3 54.77 / 54.92 3.16 / 1.58 1.6745 1 5 0 54.82 / 54.97 5.48 / 2.74 1.6732 3 3 4 54.82 / 54.97 7.21 / 3.60 1.6731 2 2 6 54.86 / 55.01 2.32 / 1.16 1.6722 5 1 0 55.34 / 55.49 2.03 / 1.02 1.6586 1 5 1 55.43 / 55.58 1.35 / 0.67 1.6563 5 1 1 57.03 / 57.19 2.46 / 1.23 1.6135 1 5 2 57.05 / 57.21 2.18 / 1.09 1.6129 2 4 4 57.07 / 57.22 3.30 / 1.65 1.6126 1 3 6 57.09 / 57.25 3.52 / 1.76 1.6119 3 1 6 57.09 / 57.25 1.67 / 0.83 1.6119 4 2 4 57.11 / 57.27 1.73 / 0.86 1.6114 5 1 2 58.69 / 58.85 2.55 / 1.27 1.5718 2 5 1 58.71 / 58.87 2.51 / 1.26 1.5712 3 4 3 58.73 / 58.89 2.50 / 1.25 1.5708 1 2 7 58.74 / 58.90 2.50 / 1.25 1.5706 4 3 3 58.74 / 58.90 2.51 / 1.25 1.5705 2 1 7 58.76 / 58.92 2.49 / 1.25 1.5701 5 2 1 59.77 / 59.94 1.55 / 0.77 1.5459 1 5 3 59.82 / 59.98 1.30 / 0.65 1.5448 3 3 5 59.85 / 60.02 1.01 / 0.51 1.5440 5 1 3 61.42 / 61.59 6.67 / 3.33 1.5083 4 4 0 61.43 / 61.60 3.35 / 1.68 1.5080 0 0 8 61.97 / 62.15 2.00 / 1.00 1.4961 4 2 5 63.49 / 63.67 4.42 / 2.21 1.4640 1 5 4 63.50 / 63.68 2.28 / 1.14 1.4638 3 5 0 63.51 / 63.68 2.71 / 1.36 1.4637 0 4 6 63.53 / 63.70 4.24 / 2.12 1.4633 4 4 2 63.54 / 63.72 4.16 / 2.08 1.4630 1 1 8 63.55 / 63.73 1.90 / 0.95 1.4628 5 3 0 63.56 / 63.74 2.14 / 1.07 1.4626 4 0 6 63.57 / 63.74 3.41 / 1.71 1.4624 5 1 4 65.57 / 65.75 1.24 / 0.62 1.4225 3 5 2 65.62 / 65.80 1.29 / 0.65 1.4216 5 3 2 66.16 / 66.35 1.68 / 0.84 1.4112 6 0 1 67.07 / 67.26 1.44 / 0.72 1.3943 1 6 1 67.12 / 67.31 1.43 / 0.71 1.3934 3 4 5 67.13 / 67.31 1.42 / 0.71 1.3933 2 3 7 67.14 / 67.33 1.42 / 0.71 1.3930 4 3 5 67.14 / 67.33 1.42 / 0.71 1.3930 3 2 7 67.18 / 67.37 1.41 / 0.71 1.3924 6 1 1 67.62 / 67.81 1.94 / 0.97 1.3843 2 4 6 67.65 / 67.85 1.92 / 0.96 1.3837 4 2 6 69.59 / 69.78 6.18 / 3.09 1.3499 2 6 0 69.64 / 69.84 11.29 / 5.64 1.3490 4 4 4 69.65 / 69.85 11.27 / 5.63 1.3489 2 2 8 69.68 / 69.88 5.11 / 2.56 1.3483 6 2 0 70.19 / 70.39 1.34 / 0.67 1.3398 6 0 3 71.57 / 71.77 1.03 / 0.52 1.3173 2 6 2 73.54 / 73.76 3.29 / 1.64 1.2867 1 5 6 73.62 / 73.83 1.95 / 0.97 1.2857 5 1 6 73.63 / 73.84 1.30 / 0.65 1.2855 6 0 4 74.09 / 74.30 1.02 / 0.51 1.2787 4 2 7 74.99 / 75.21 1.26 / 0.63 1.2655 3 6 1 75.02 / 75.23 1.26 / 0.63 1.2651 4 5 3 75.04 / 75.26 1.26 / 0.63 1.2647 1 2 9 75.04 / 75.26 1.26 / 0.63 1.2647 5 4 3 75.05 / 75.27 1.25 / 0.63 1.2646 2 1 9 75.07 / 75.29 1.25 / 0.63 1.2644 6 3 1 77.39 / 77.62 12.92 / 6.46 1.2321 2 6 4 77.42 / 77.65 6.19 / 3.09 1.2317 0 4 8 77.47 / 77.70 5.75 / 2.88 1.2311 4 0 8 77.48 / 77.71 11.04 / 5.52 1.2309 6 2 4 79.81 / 80.05 1.07 / 0.53 1.2007 5 5 1 81.25 / 81.50 1.87 / 0.93 1.1830 1 1 10 81.73 / 81.98 1.41 / 0.71 1.1773 6 4 1 83.07 / 83.33 2.31 / 1.16 1.1616 0 6 6 83.18 / 83.43 1.22 / 0.61 1.1604 6 0 6 85.50 / 85.76 1.23 / 0.61 1.1348 6 4 3 86.89 / 87.16 1.46 / 0.73 1.1201 2 2 10 86.92 / 87.19 1.16 / 0.58 1.1198 6 2 6 88.77 / 89.05 2.72 / 1.36 1.1012 3 1 10 88.80 / 89.07 1.00 / 0.50 1.1010 7 3 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.