Johannsenite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R140753 Freed R L, Peacor D R American Mineralogist 52 (1967) 709-720 Refinement of the crystal structure of johannsenite _database_code_amcsd 0000156 CELL PARAMETERS: 9.9110 9.1060 5.2690 90.000 105.020 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.69810 0.75000 1.000 0.580 Mn 0.00000 0.09470 0.75000 1.000 0.480 Si 0.21290 0.40830 0.76370 1.000 0.260 O 0.37970 0.40700 0.84590 1.000 0.390 O 0.13680 0.25690 0.67050 1.000 0.470 O 0.15180 0.47940 0.00430 1.000 0.400 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 18.92786691 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.42 17.43 6.5976 1 1 0 18.54 8.58 4.7862 2 0 0 19.50 4.88 4.5530 0 2 0 20.04 1.05 4.4304 -1 1 1 27.03 11.13 3.2988 2 2 0 29.52 100.00 3.0258 -2 2 1 29.67 35.77 3.0113 3 1 0 30.58 10.66 2.9239 -3 1 1 34.44 31.35 2.6044 -1 3 1 34.96 46.14 2.5667 2 2 1 35.27 39.30 2.5445 0 0 2 35.47 1.99 2.5307 -1 1 2 37.59 2.57 2.3931 4 0 0 38.27 4.64 2.3517 3 1 1 39.59 1.13 2.2765 0 4 0 40.20 11.37 2.2433 1 1 2 40.62 2.47 2.2212 0 2 2 41.04 4.53 2.1992 3 3 0 41.73 21.98 2.1645 -3 3 1 42.29 13.44 2.1373 -4 2 1 43.55 6.02 2.0781 0 4 1 44.44 9.77 2.0384 2 0 2 44.76 13.10 2.0247 -4 0 2 45.60 3.15 1.9896 -1 3 2 45.72 1.29 1.9844 -2 4 1 47.90 4.66 1.8990 3 3 1 48.60 1.41 1.8735 5 1 0 48.96 1.50 1.8605 2 2 2 49.52 1.60 1.8406 1 3 2 49.64 2.02 1.8365 2 4 1 50.31 4.03 1.8136 4 2 1 51.05 16.05 1.7891 1 5 0 52.45 1.67 1.7446 3 1 2 53.46 1.14 1.7140 -1 5 1 54.05 6.49 1.6966 0 4 2 55.27 1.50 1.6620 -3 1 3 55.67 13.25 1.6512 -5 3 1 55.73 5.09 1.6494 4 4 0 56.39 17.86 1.6317 -2 2 3 57.79 4.85 1.5954 6 0 0 58.34 5.25 1.5817 3 5 0 59.49 5.57 1.5538 4 0 2 59.63 3.29 1.5506 -6 2 1 59.92 4.84 1.5437 -6 0 2 61.06 4.57 1.5177 0 6 0 61.13 11.22 1.5161 -1 3 3 61.72 1.29 1.5030 -4 2 3 61.94 1.19 1.4981 -1 5 2 62.94 1.66 1.4768 -3 3 3 63.23 1.01 1.4705 4 2 2 63.65 1.30 1.4619 -6 2 2 64.05 17.40 1.4537 5 3 1 65.18 5.53 1.4313 1 5 2 65.34 7.75 1.4281 -3 5 2 65.98 1.08 1.4158 1 3 3 66.31 4.19 1.4096 2 2 3 67.57 1.51 1.3864 -2 4 3 69.27 4.04 1.3563 6 2 1 69.51 1.88 1.3523 7 1 0 69.91 6.02 1.3456 -7 1 2 71.14 3.71 1.3254 -5 3 3 72.52 5.78 1.3034 0 6 2 72.60 1.26 1.3022 -2 6 2 73.36 3.16 1.2905 -3 1 4 73.84 1.00 1.2834 4 4 2 74.59 3.28 1.2722 0 0 4 74.61 7.20 1.2720 3 5 2 74.90 2.26 1.2678 -4 0 4 75.44 1.50 1.2601 -1 7 1 76.93 2.59 1.2393 1 7 1 80.22 1.88 1.1965 8 0 0 80.34 1.06 1.1951 -8 2 1 84.14 2.61 1.1506 -6 0 4 89.42 4.83 1.0958 -2 8 1 89.66 6.35 1.0935 7 5 0 89.83 2.18 1.0918 -8 2 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.