Johannsenite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R150013 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: 9.9120 9.1220 5.2610 90.000 104.860 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: 18.87693060 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.40 17.49 6.6064 1 1 0 18.52 8.60 4.7902 2 0 0 19.46 4.90 4.5610 0 2 0 20.06 1.05 4.4256 -1 1 1 26.99 11.18 3.3032 2 2 0 29.53 100.00 3.0252 -2 2 1 29.64 35.89 3.0141 3 1 0 30.60 10.64 2.9215 -3 1 1 34.41 31.44 2.6064 -1 3 1 34.91 46.35 2.5702 2 2 1 35.30 39.23 2.5425 0 0 2 35.52 1.99 2.5274 -1 1 2 37.55 2.57 2.3951 4 0 0 38.22 4.66 2.3549 3 1 1 39.52 1.14 2.2805 0 4 0 40.19 11.38 2.2436 1 1 2 40.62 2.47 2.2208 0 2 2 40.98 4.56 2.2021 3 3 0 41.72 22.02 2.1652 -3 3 1 42.29 13.44 2.1371 -4 2 1 43.49 6.05 2.0808 0 4 1 44.42 9.79 2.0396 2 0 2 44.84 13.04 2.0212 -4 0 2 45.60 3.15 1.9893 -1 3 2 45.68 1.30 1.9862 -2 4 1 47.83 4.69 1.9018 3 3 1 48.55 1.42 1.8752 5 1 0 48.92 1.50 1.8619 2 2 2 49.49 1.61 1.8418 1 3 2 49.56 2.03 1.8393 2 4 1 50.24 4.06 1.8162 4 2 1 50.95 16.16 1.7922 1 5 0 52.40 1.68 1.7462 3 1 2 53.38 1.15 1.7163 -1 5 1 54.01 6.51 1.6977 0 4 2 55.38 1.49 1.6589 -3 1 3 55.65 13.27 1.6517 -5 3 1 55.65 5.12 1.6516 4 4 0 56.47 17.78 1.6297 -2 2 3 57.74 4.87 1.5967 6 0 0 58.24 5.28 1.5841 3 5 0 59.42 5.60 1.5556 4 0 2 59.62 3.30 1.5508 -6 2 1 59.99 4.82 1.5420 -6 0 2 60.94 4.60 1.5203 0 6 0 61.16 11.20 1.5153 -1 3 3 61.83 1.29 1.5006 -4 2 3 61.89 1.19 1.4991 -1 5 2 63.01 1.65 1.4752 -3 3 3 63.15 1.01 1.4723 4 2 2 63.71 1.30 1.4608 -6 2 2 63.95 17.51 1.4558 5 3 1 65.10 5.56 1.4328 1 5 2 65.32 7.76 1.4285 -3 5 2 65.97 1.08 1.4161 1 3 3 66.28 4.20 1.4102 2 2 3 67.60 1.50 1.3858 -2 4 3 69.17 4.07 1.3581 6 2 1 69.44 1.88 1.3535 7 1 0 69.97 6.01 1.3445 -7 1 2 71.23 3.70 1.3238 -5 3 3 72.43 5.80 1.3048 0 6 2 72.53 1.27 1.3032 -2 6 2 73.51 3.14 1.2883 -3 1 4 73.72 1.01 1.2851 4 4 2 74.49 7.24 1.2737 3 5 2 74.66 3.27 1.2713 0 0 4 75.08 2.25 1.2653 -4 0 4 75.31 1.50 1.2620 -1 7 1 76.78 2.61 1.2413 1 7 1 80.14 1.88 1.1976 8 0 0 80.32 1.06 1.1954 -8 2 1 84.34 2.59 1.1484 -6 0 4 89.25 4.86 1.0974 -2 8 1 89.52 6.37 1.0948 7 5 0 89.96 2.18 1.0906 -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.