Cafetite Diffraction data computed using the structute from the paper listed below, along with the cell parameters refined from single crystal data of R060872 Krivovichev S V, Yakovenchuk V N, Burns P C, Pakhomovsky Y A, Menshikov Y P American Mineralogist 88 (2003) 424-429 Cafetite, Ca[Ti2O5](H2O): Crystal structure and revision of chemical formula CELL PARAMETERS: 4.9370 12.0860 15.9400 90.000 98.670 90.000 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) Ti 0.82800 0.69732 0.45767 1.000 0.640 Ti 0.22590 0.51318 0.43865 1.000 0.742 Ti 0.97420 0.91031 0.57249 1.000 0.616 Ti 0.58200 0.11252 0.54933 1.000 0.608 Ca 0.51980 0.95070 0.74009 1.000 1.176 Ca 0.59060 0.30997 0.37755 1.000 0.774 O 0.95440 0.40300 0.45880 1.000 0.687 O 0.67070 0.81220 0.54780 1.000 0.711 O 0.88020 0.19260 0.51500 1.000 0.924 O 0.26910 0.00430 0.53420 1.000 0.687 O 0.54300 0.60090 0.48700 1.000 0.845 O 0.43510 0.21140 0.61740 1.000 0.790 O 0.78440 0.01990 0.63310 1.000 0.797 O 0.17210 0.84800 0.66160 1.000 0.900 O 0.24500 0.22080 0.26450 1.000 1.216 O 0.21480 0.10980 0.74100 1.000 1.208 O 0.32180 0.46610 0.34400 1.000 1.137 O 0.96730 0.62190 0.37630 1.000 0.995 H 0.06900 0.21100 0.28200 1.000 3.395 H 0.07900 0.08300 0.69600 1.000 3.395 H 0.16700 0.24600 0.20900 1.000 3.395 H 0.30200 0.16200 0.70900 1.000 3.395 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 11 +/- 14 MAX. ABS. INTENSITY / VOLUME**2: 22.49355936 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.22 1.31 9.5901 0 1 1 11.23 100.00 7.8789 0 0 2 13.42 1.21 6.6003 0 1 2 14.66 5.31 6.0430 0 2 0 15.71 1.75 5.6423 0 2 1 19.62 2.92 4.5255 1 1 0 21.17 2.58 4.1968 1 1 1 21.23 1.89 4.1850 -1 1 2 22.57 2.71 3.9395 0 0 4 23.45 1.48 3.7940 -1 2 1 23.76 5.69 3.7455 0 1 4 24.10 5.19 3.6933 -1 1 3 24.76 8.63 3.5965 1 2 1 24.81 5.82 3.5890 -1 2 2 26.74 1.80 3.3336 1 0 3 27.24 32.09 3.2736 1 2 2 27.32 22.35 3.2642 -1 2 3 27.87 5.35 3.2012 -1 1 4 28.75 2.81 3.1053 -1 3 1 29.84 1.12 2.9942 1 3 1 29.88 16.10 2.9899 -1 3 2 30.12 1.22 2.9674 0 4 1 30.63 4.11 2.9189 1 2 3 30.73 4.95 2.9096 -1 2 4 31.38 1.35 2.8506 -1 0 5 32.03 1.31 2.7944 0 2 5 32.03 8.32 2.7942 -1 3 3 32.14 2.95 2.7848 1 1 4 32.27 2.02 2.7745 -1 1 5 34.14 3.84 2.6263 0 0 6 34.68 3.41 2.5865 1 2 4 34.80 3.37 2.5782 -1 2 5 34.93 18.35 2.5683 1 3 3 34.94 2.69 2.5681 -1 4 1 34.96 2.70 2.5664 0 1 6 35.02 8.93 2.5620 -1 3 4 35.86 2.29 2.5042 1 4 1 37.10 2.17 2.4233 -1 1 6 37.18 2.12 2.4185 -2 1 1 37.33 1.47 2.4087 0 2 6 37.60 1.42 2.3920 2 1 0 37.65 4.78 2.3893 0 5 1 37.68 2.82 2.3873 1 4 2 37.74 2.80 2.3836 -1 4 3 38.59 9.40 2.3331 1 3 4 38.69 3.12 2.3270 -1 3 5 39.23 3.20 2.2963 1 2 5 39.36 2.93 2.2892 -1 2 6 40.36 4.21 2.2345 -1 4 4 40.77 1.12 2.2131 0 1 7 42.79 2.35 2.1135 1 3 5 42.90 5.26 2.1079 -1 3 6 45.83 1.91 1.9800 2 2 3 46.19 1.32 1.9651 0 3 7 46.40 2.13 1.9569 1 5 3 46.72 1.09 1.9441 0 1 8 47.40 1.50 1.9180 0 5 5 47.42 2.36 1.9171 1 3 6 47.55 5.00 1.9122 -1 3 7 47.56 1.76 1.9118 1 1 7 47.57 15.07 1.9116 -2 4 1 47.92 4.97 1.8984 2 4 0 47.96 6.77 1.8970 -2 4 2 49.16 4.02 1.8534 2 2 4 49.35 1.02 1.8466 1 5 4 49.35 2.70 1.8466 -2 2 6 50.56 4.03 1.8052 0 4 7 50.77 1.10 1.7982 2 4 2 51.47 3.17 1.7755 -2 1 7 53.24 3.32 1.7207 -2 2 7 54.03 8.83 1.6973 0 6 5 55.10 1.96 1.6668 2 0 6 55.35 1.47 1.6599 -2 0 8 55.81 2.42 1.6474 0 5 7 57.19 1.20 1.6108 1 7 1 57.38 1.30 1.6058 0 3 9 57.78 2.02 1.5958 1 3 8 58.47 1.47 1.5784 1 7 2 58.53 1.58 1.5771 -3 1 4 58.58 2.88 1.5758 0 0 10 59.15 1.02 1.5619 -1 6 6 59.20 1.71 1.5607 -2 6 1 59.51 2.72 1.5535 2 6 0 59.54 1.74 1.5527 -2 6 2 59.93 1.38 1.5436 -3 0 5 60.29 4.23 1.5352 3 1 2 60.31 1.29 1.5347 -2 3 8 60.38 1.76 1.5331 1 7 3 60.43 1.22 1.5318 -1 7 4 60.44 1.29 1.5317 2 6 1 60.50 1.64 1.5304 2 1 7 60.51 1.66 1.5301 -2 6 3 62.98 1.39 1.4759 -3 1 6 65.38 1.47 1.4275 1 1 10 65.87 1.45 1.4180 0 5 9 65.90 1.88 1.4175 1 7 5 66.37 1.40 1.4085 1 8 2 66.41 2.27 1.4077 -1 8 3 67.18 1.56 1.3934 -1 4 10 69.62 1.29 1.3504 -3 1 8 80.38 1.65 1.1946 0 10 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.