Langbanite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the single crystal data of R100037 Moore P B, Sen Gupta P K, Le Page Y American Mineralogist 76 (1991) 1408-1425 The remarkable langbanite structure type: Crystal structure, chemical crystallography and relation to some other cation close-packed structures AMCSD#0001396 CELL PARAMETERS: 11.5930 11.5930 11.0910 90.000 90.000 120.000 SPACE GROUP: P31m ATOM X Y Z OCCUPANCY ISO(B) Mn 0.83120 0.00000 0.99500 1.000 1.896 Mn 0.50020 0.32840 0.98780 1.000 0.746 Sb 0.34355 0.00000 0.99100 1.000 0.565 O 0.00000 0.00000 0.07760 1.000 1.000 O 0.66667 0.33333 0.08120 1.000 0.395 O 0.49470 0.00000 0.08210 1.000 0.790 O 0.34580 0.14490 0.08500 1.000 0.798 O 0.19230 0.00000 0.90150 1.000 1.333 O 0.66960 0.00000 0.89750 1.000 1.140 O 0.48790 0.14890 0.89600 1.000 0.860 Mn 0.52720 0.00000 0.25610 1.000 0.700 Mn 0.32970 0.15500 0.25930 1.000 0.289 Si 0.00000 0.00000 0.22860 1.000 0.526 Si 0.66667 0.33333 0.23190 1.000 0.684 O 0.13170 0.00000 0.27920 1.000 0.737 O 0.35870 0.00000 0.28870 1.000 1.000 O 0.69960 0.00000 0.22590 1.000 0.526 O 0.54410 0.00000 0.43480 1.000 0.597 O 0.53420 0.32910 0.28210 1.000 0.430 O 0.32520 0.18410 0.43550 1.000 0.676 Mn 0.33960 0.00000 0.49220 1.000 0.781 Mn 0.83630 0.00000 0.49950 1.000 0.754 Mn 0.49480 0.32520 0.48620 1.000 0.592 O 0.13880 0.00000 0.56050 1.000 1.246 O 0.33080 0.00000 0.69210 1.000 3.097 O 0.79460 0.00000 0.70310 1.000 4.869 O 0.52930 0.19290 0.54240 1.000 0.772 O 0.44190 0.31270 0.69400 1.000 8.545 Mn 0.16700 0.00000 0.73240 1.000 1.549 Mn 0.50410 0.16740 0.72120 1.000 1.312 Si 0.66800 0.00000 0.75290 1.000 0.649 O 0.66667 0.33333 0.75510 1.000 3.237 O 0.00000 0.00000 0.77490 1.000 12.475 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 9 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 47.95228623 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.29 7.91 5.7965 1 1 0 15.98 4.08 5.5455 0 0 2 17.26 13.06 5.1372 2 -1 1 22.18 4.90 4.0071 1 1 2 24.07 3.76 3.6970 0 0 3 27.85 5.94 3.2039 3 0 1 28.50 1.09 3.1317 2 1 2 28.64 3.26 3.1170 1 1 3 28.64 1.52 3.1170 2 -1 3 30.85 15.44 2.8983 2 2 0 31.22 1.09 2.8653 3 0 2 31.92 34.40 2.8041 4 -2 1 31.92 22.07 2.8041 2 2 1 32.29 46.92 2.7727 0 0 4 34.93 49.73 2.5686 4 -2 2 34.93 50.27 2.5686 2 2 2 35.90 1.09 2.5013 1 1 4 39.51 5.23 2.2809 2 2 3 39.98 1.04 2.2552 3 2 1 40.67 2.43 2.2182 0 0 5 41.20 2.80 2.1909 4 1 0 42.04 1.16 2.1493 5 -1 1 42.04 2.18 2.1493 4 1 1 45.26 4.91 2.0035 2 2 4 45.26 15.59 2.0035 4 -2 4 47.78 1.40 1.9035 3 3 1 48.29 2.50 1.8848 4 1 3 49.28 1.66 1.8489 3 0 5 49.99 1.44 1.8246 6 -3 2 50.62 1.39 1.8032 5 1 0 51.91 2.28 1.7615 2 2 5 51.91 8.94 1.7615 4 -2 5 53.29 2.62 1.7190 5 -1 4 54.87 39.49 1.6733 6 0 0 57.53 1.58 1.6020 6 0 2 59.29 23.91 1.5585 2 2 6 59.29 6.80 1.5585 4 -2 6 63.05 1.05 1.4743 7 -2 3 64.28 1.57 1.4491 4 4 0 64.89 1.61 1.4369 8 -4 1 64.89 2.62 1.4369 4 4 1 65.11 24.06 1.4326 6 0 4 66.71 6.57 1.4020 8 -4 2 66.71 6.45 1.4020 4 4 2 67.36 1.44 1.3902 2 2 7 67.57 2.32 1.3864 0 0 8 73.78 2.45 1.2843 4 4 4 73.81 1.12 1.2839 4 1 7 76.11 2.10 1.2507 4 -2 8 78.91 1.83 1.2132 4 4 5 85.06 5.40 1.1405 8 -4 6 85.06 1.95 1.1405 4 4 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.