Kalicinite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130026 Nitta I, Tomiie Y, Koo C H Acta Crystallographica 5 (1952) 292-292 The crystal structure of potassium bicarbonate, KHCO3 _database_code_amcsd 0009145 CELL PARAMETERS: 15.1230 5.6240 3.7130 90.000 103.680 90.000 SPACE GROUP: P2_1/a ATOM X Y Z OCCUPANCY ISO(B) K 0.16330 0.02100 0.30100 1.000 1.770 C 0.11770 0.52900 -0.15000 1.000 1.770 O 0.19600 0.54100 0.07800 1.000 1.770 O 0.08130 0.72500 -0.31700 1.000 1.770 O 0.07890 0.32000 -0.23300 1.000 1.770 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 13 +/- 5 +/- 3 MAX. ABS. INTENSITY / VOLUME**2: 5.153785098 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.05 34.54 7.3470 2 0 0 16.88 1.61 5.2524 1 1 0 24.09 30.50 3.6936 3 1 0 24.23 82.49 3.6735 4 0 0 24.79 1.38 3.5918 -2 0 1 28.81 19.17 3.0985 -1 1 1 30.07 2.37 2.9721 2 0 1 30.34 83.52 2.9457 -4 0 1 31.24 100.00 2.8630 1 1 1 31.42 98.52 2.8471 -3 1 1 31.82 24.53 2.8120 0 2 0 32.42 8.41 2.7619 1 2 0 34.14 51.69 2.6262 2 2 0 34.37 9.02 2.6094 -4 1 1 34.43 7.94 2.6046 5 1 0 36.70 1.60 2.4490 6 0 0 36.86 1.50 2.4387 3 2 0 38.14 43.26 2.3595 -5 1 1 38.91 52.46 2.3148 4 0 1 40.39 4.90 2.2329 4 2 0 40.68 1.86 2.2179 0 2 1 40.75 37.94 2.2142 -2 2 1 42.08 3.03 2.1474 1 2 1 44.35 29.38 2.0427 2 2 1 44.55 2.43 2.0340 -4 2 1 44.60 3.37 2.0317 5 2 0 46.16 15.77 1.9666 7 1 0 47.12 3.17 1.9286 5 1 1 47.39 2.31 1.9183 3 2 1 47.50 1.61 1.9141 -7 1 1 48.98 6.67 1.8596 1 3 0 49.07 1.71 1.8564 -2 0 2 49.35 34.31 1.8468 6 2 0 49.63 5.68 1.8367 8 0 0 50.12 12.23 1.8201 -8 0 1 50.60 9.43 1.8038 0 0 2 50.84 7.49 1.7959 -4 0 2 51.11 2.47 1.7872 4 2 1 52.21 8.30 1.7521 -1 1 2 52.25 2.86 1.7508 3 3 0 52.32 14.88 1.7485 -3 1 2 53.34 2.02 1.7176 0 1 2 55.22 1.24 1.6634 1 1 2 56.33 5.10 1.6331 1 3 1 58.18 2.43 1.5856 2 3 1 58.19 1.18 1.5854 7 1 1 58.35 1.07 1.5816 -4 3 1 58.90 8.35 1.5679 9 1 0 60.23 1.81 1.5365 6 2 1 60.72 3.54 1.5253 3 3 1 60.93 10.29 1.5205 -5 3 1 61.06 2.32 1.5177 3 1 2 61.59 9.42 1.5059 -7 1 2 61.87 5.00 1.4997 8 0 1 64.16 1.63 1.4516 -6 3 1 65.17 5.61 1.4315 2 2 2 65.58 1.60 1.4236 -6 2 2 66.50 3.79 1.4060 0 4 0 66.85 2.79 1.3996 1 4 0 67.68 3.03 1.3844 5 3 1 67.98 1.15 1.3790 -7 3 1 69.30 4.33 1.3559 5 1 2 69.99 3.23 1.3441 -9 1 2 71.24 4.14 1.3237 -11 1 1 71.53 1.88 1.3191 -2 3 2 71.71 1.70 1.3162 -10 2 1 71.81 4.47 1.3146 -1 3 2 71.90 1.39 1.3131 4 4 0 71.91 2.97 1.3130 -3 3 2 72.44 1.02 1.3047 -8 2 2 74.83 1.45 1.2689 -4 4 1 76.91 1.01 1.2396 7 3 1 77.29 1.81 1.2344 -9 3 1 77.53 2.89 1.2312 9 3 0 78.04 1.48 1.2245 12 0 0 79.26 1.41 1.2087 -3 1 3 79.81 2.11 1.2017 4 4 1 80.17 1.20 1.1973 -6 0 3 80.86 4.11 1.1888 6 2 2 81.61 2.18 1.1797 -10 2 2 84.08 2.78 1.1512 1 1 3 84.16 5.13 1.1504 10 2 1 85.40 1.74 1.1368 -8 0 3 85.49 1.07 1.1358 -13 1 1 86.02 1.81 1.1301 -2 2 3 87.62 1.20 1.1136 -9 3 2 87.71 1.44 1.1127 -8 4 1 88.16 1.37 1.1081 13 1 0 88.27 1.20 1.1071 -4 4 2 88.83 2.49 1.1016 -6 2 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.