Mozartite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070265 Nyfeler D, Hoffmann C, Armbruster T, Kunz M, Libowitzky E American Mineralogist 82 (1997) 841-848 Orthorhombic Jahn-Teller distortion and Si-OH in mozartite, CaMnO[SiO3OH]: A single-crystal X-ray, FTIR, and structure modeling study Sample: at T = 100 K CELL PARAMETERS: 5.8350 7.2210 8.7000 90.000 90.000 90.000 SPACE GROUP: P2_12_12_1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.02238 0.37501 0.67430 1.000 0.287 Mn 0.74729 0.25758 -0.00353 1.000 0.211 Si 0.51040 0.63076 0.81680 1.000 0.200 H 0.03000 0.58300 0.03300 1.000 3.158 O 0.48940 0.45360 0.93380 1.000 0.292 O 0.07410 0.70060 0.06190 1.000 0.384 O 0.27080 0.65780 0.72200 1.000 0.266 O 0.73790 0.62170 0.70670 1.000 0.332 O 0.00320 0.39510 -0.06010 1.000 0.305 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 6 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 13.47628325 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.95 82.33 5.5564 0 1 1 20.42 5.79 4.3500 0 0 2 22.09 18.39 4.0239 1 1 1 24.66 35.20 3.6105 0 2 0 25.54 1.96 3.4875 1 0 2 29.08 66.54 3.0703 1 2 0 30.64 3.66 2.9175 2 0 0 30.88 3.78 2.8953 1 2 1 32.22 20.33 2.7782 0 2 2 33.29 71.82 2.6911 0 1 3 34.73 100.00 2.5831 2 1 1 35.80 35.17 2.5084 1 2 2 36.78 33.87 2.4437 1 1 3 37.10 9.99 2.4230 2 0 2 38.82 9.15 2.3199 0 3 1 39.22 5.09 2.2971 2 1 2 39.72 26.15 2.2692 2 2 0 39.87 18.29 2.2610 0 2 3 41.11 26.48 2.1958 2 2 1 41.52 8.28 2.1750 0 0 4 41.91 1.83 2.1557 1 3 1 42.94 3.80 2.1061 0 3 2 43.45 8.80 2.0826 0 1 4 45.06 25.57 2.0119 2 2 2 45.80 2.53 1.9810 1 3 2 46.29 4.85 1.9614 1 1 4 48.47 1.44 1.8781 3 1 0 48.89 10.34 1.8631 0 2 4 49.66 5.44 1.8358 3 1 1 50.25 18.12 1.8158 2 3 1 50.56 2.29 1.8053 0 4 0 51.47 1.58 1.7756 3 0 2 51.49 1.09 1.7748 1 2 4 51.79 15.86 1.7653 1 3 3 52.48 17.78 1.7438 2 0 4 53.51 8.10 1.7123 3 2 0 54.22 1.93 1.6917 1 4 1 54.22 2.62 1.6916 0 1 5 55.08 1.45 1.6674 1 0 5 55.08 26.09 1.6674 0 4 2 56.65 4.20 1.6247 1 1 5 57.87 2.98 1.5933 3 2 2 58.56 7.90 1.5764 3 1 3 58.81 11.85 1.5702 2 2 4 59.08 42.67 1.5637 2 3 3 60.29 15.35 1.5351 2 4 0 62.68 2.35 1.4823 1 4 3 63.58 29.92 1.4634 2 1 5 63.81 16.03 1.4588 4 0 0 64.24 4.00 1.4500 0 0 6 64.35 2.91 1.4476 2 4 2 65.52 7.20 1.4247 0 5 1 66.18 1.12 1.4121 2 3 4 66.24 6.47 1.4109 4 1 1 66.28 8.47 1.4101 0 3 5 67.42 3.08 1.3891 0 4 4 68.45 4.07 1.3707 1 3 5 69.50 1.71 1.3525 4 2 0 69.91 2.80 1.3455 0 2 6 70.17 5.65 1.3413 3 3 3 72.03 6.80 1.3111 1 2 6 73.30 2.67 1.2915 4 2 2 73.90 12.85 1.2825 4 1 3 74.20 1.64 1.2780 2 1 6 74.31 2.12 1.2764 3 1 5 75.29 2.90 1.2622 1 5 3 75.86 1.20 1.2542 2 4 4 77.26 4.07 1.2349 4 3 1 77.94 1.62 1.2258 4 2 3 78.24 2.34 1.2219 2 2 6 79.04 1.69 1.2115 4 0 4 80.37 1.58 1.1948 4 1 4 81.42 13.63 1.1819 2 5 3 81.69 5.60 1.1787 1 6 0 83.31 2.60 1.1599 0 6 2 84.32 4.34 1.1486 4 2 4 84.95 2.73 1.1417 3 3 5 86.10 1.67 1.1294 2 1 7 86.96 1.21 1.1204 3 5 2 87.85 2.36 1.1113 0 5 5 87.93 2.85 1.1104 5 2 0 88.32 3.21 1.1066 3 2 6 88.55 3.50 1.1043 0 3 7 89.21 9.30 1.0979 4 4 2 89.85 1.02 1.0917 1 5 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.