Roedderite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R141093 Armbruster T European Journal of Mineralogy 1 (1989) 715-718 Crystal chemistry of double-ring silicates: structure of roedderite at 100 and 300 K T= 100 K _database_code_amcsd 0006360 CELL PARAMETERS: 10.1360 10.1360 14.2760 90.000 90.000 120.000 SPACE GROUP: P-62c ATOM X Y Z OCCUPANCY ISO(B) K 0.00000 0.00000 0.00000 0.940 0.810 Na 0.33333 0.66667 0.27230 0.460 1.030 Na 0.33333 0.66667 0.77230 0.050 1.030 Mg 0.33333 0.66667 0.50330 0.950 0.494 Fe 0.33333 0.66667 0.50330 0.024 0.494 Mn 0.33333 0.66667 0.50330 0.020 0.494 Ti 0.33333 0.66667 0.50330 0.002 0.494 Mg 0.49620 0.00000 0.00000 0.950 0.320 Fe 0.49620 0.00000 0.00000 0.024 0.320 Mn 0.49620 0.00000 0.00000 0.020 0.320 Ti 0.49620 0.00000 0.00000 0.002 0.320 Si 0.23912 0.35460 0.64008 1.000 0.247 Si -0.23555 -0.35150 0.63974 1.000 0.250 O 0.14380 0.39990 0.25000 1.000 0.710 O -0.12090 -0.39160 0.25000 1.000 0.710 O 0.21460 0.27040 0.38670 1.000 0.630 O -0.22400 -0.28280 0.38070 1.000 0.630 O 0.15920 0.49920 0.42030 1.000 0.460 O -0.15350 -0.49660 0.42310 1.000 0.460 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 13 MAX. ABS. INTENSITY / VOLUME**2: 9.092437411 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.84 3.69 7.4776 1 0 1 12.40 23.63 7.1380 0 0 2 16.00 6.12 5.5381 1 0 2 17.50 30.04 5.0680 1 1 0 20.23 34.68 4.3890 2 0 0 21.24 1.05 4.1835 1 0 3 21.50 28.60 4.1324 1 1 2 23.80 51.54 3.7388 2 0 2 24.95 30.23 3.5690 0 0 4 26.87 6.84 3.3178 2 1 0 26.97 13.57 3.3062 1 0 4 27.60 100.00 3.2317 2 1 1 29.69 5.64 3.0087 2 1 2 30.55 1.79 2.9260 3 0 0 30.64 55.75 2.9180 1 1 4 32.33 54.16 2.7690 2 0 4 32.91 13.91 2.7216 2 1 3 35.42 26.48 2.5340 2 2 0 36.92 6.61 2.4346 3 1 0 37.47 5.09 2.3999 3 1 1 37.67 1.65 2.3880 2 2 2 39.23 1.48 2.2965 1 0 6 39.84 2.14 2.2628 3 0 4 41.67 11.37 2.1674 3 1 3 43.13 8.28 2.0976 4 0 2 43.25 1.57 2.0917 2 0 6 43.82 3.04 2.0662 2 2 4 45.02 5.17 2.0138 3 2 0 45.08 14.37 2.0112 3 1 4 46.88 1.54 1.9382 3 2 2 47.46 4.83 1.9155 4 1 0 47.92 15.99 1.8985 4 1 1 48.71 1.08 1.8694 4 0 4 49.12 1.12 1.8546 3 2 3 49.18 15.70 1.8526 3 1 5 49.25 1.96 1.8501 4 1 2 49.37 3.00 1.8460 3 0 6 51.19 11.42 1.7845 0 0 8 52.10 2.19 1.7556 5 0 0 52.32 1.27 1.7487 1 0 8 52.68 1.53 1.7374 2 1 7 52.78 19.68 1.7345 2 2 6 54.30 3.81 1.6893 3 3 0 54.36 3.38 1.6878 4 1 4 54.52 2.22 1.6832 1 1 8 55.38 2.72 1.6589 4 2 0 55.60 1.65 1.6531 2 0 8 57.98 2.14 1.5907 4 1 5 58.94 10.23 1.5671 5 1 1 60.10 1.63 1.5395 5 1 2 60.65 10.28 1.5269 3 3 4 60.80 2.25 1.5235 3 0 8 61.66 2.38 1.5043 4 2 4 62.01 2.45 1.4966 5 1 3 63.60 1.66 1.4630 6 0 0 63.79 14.43 1.4590 2 2 8 64.63 1.15 1.4421 5 1 4 64.95 2.84 1.4358 4 3 1 65.02 1.78 1.4344 4 2 5 65.08 7.12 1.4332 6 0 2 65.19 1.93 1.4311 2 1 9 66.52 10.22 1.4056 5 2 0 66.89 5.47 1.3988 5 2 1 67.03 2.74 1.3962 4 1 7 67.91 5.29 1.3802 5 1 5 68.25 2.22 1.3741 1 1 10 69.02 1.87 1.3608 4 2 6 69.20 3.10 1.3576 2 0 10 69.43 4.05 1.3537 6 0 4 69.76 1.77 1.3480 5 2 3 70.33 1.83 1.3386 6 1 0 70.51 2.63 1.3356 3 2 8 70.91 12.26 1.3290 3 1 9 71.83 1.35 1.3142 5 1 6 72.01 2.43 1.3114 2 1 10 72.24 2.69 1.3078 5 2 4 73.53 4.20 1.2879 4 3 5 75.37 1.06 1.2611 5 2 5 75.87 1.51 1.2540 7 0 0 76.21 3.50 1.2492 5 3 1 76.34 1.32 1.2475 4 4 2 78.25 2.96 1.2217 4 1 9 78.77 1.94 1.2150 4 2 8 78.95 5.43 1.2126 5 3 3 79.14 1.75 1.2102 5 2 6 79.26 2.61 1.2086 2 1 11 79.95 2.31 1.2000 6 2 2 80.21 2.75 1.1967 4 0 10 80.43 4.73 1.1940 4 4 4 81.33 1.82 1.1831 7 0 4 83.53 1.09 1.1574 5 2 7 84.35 1.44 1.1482 2 0 12 84.36 2.84 1.1481 5 3 5 87.16 1.24 1.1183 4 4 6 87.17 4.11 1.1182 5 1 9 88.43 1.73 1.1055 7 1 4 88.56 4.27 1.1042 5 2 8 89.27 3.02 1.0973 8 0 0 89.98 1.10 1.0904 3 3 10 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.