Nekoite Diffraction data computed using the structute from the paper listed below, along with the cell parameters refined from single crystal data of R070475 Alberti A, Galli E American Mineralogist 65 (1980) 1270-1276 The structure of nekoite, Ca3Si6O15*7H2O, a new type of sheet silicate CELL PARAMETERS: 7.5620 9.7660 7.3280 111.590 103.600 86.410 SPACE GROUP: P1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.53660 0.16580 0.47310 1.000 1.616 Ca 0.46710 -0.16080 0.55950 1.000 1.524 Ca 0.44930 -0.16280 0.02970 1.000 1.467 Si 0.15720 0.13740 0.07910 1.000 0.900 Si -0.12870 -0.12290 -0.04280 1.000 1.700 Si -0.13800 -0.10580 0.39780 1.000 1.000 Si 0.16020 0.14140 0.66240 1.000 1.200 Si 0.18020 0.37830 0.48970 1.000 1.200 Si 0.06950 0.70510 0.63580 1.000 1.300 O -0.02180 0.02910 -0.00460 1.000 2.500 O 0.10230 0.27960 0.24850 1.000 2.200 O -0.03660 -0.26160 -0.18350 1.000 2.100 O 0.33570 0.06050 0.15730 1.000 2.600 O -0.33540 -0.10780 -0.11820 1.000 2.100 O -0.09210 -0.14870 0.18100 1.000 2.900 O 0.17170 0.19390 -0.09260 1.000 1.700 O -0.03230 0.03840 0.54390 1.000 2.600 O -0.06970 -0.24010 0.46120 1.000 1.500 O 0.11690 0.29310 0.62190 1.000 1.400 O -0.35580 -0.08130 0.37680 1.000 1.500 O 0.33130 0.05890 0.59230 1.000 2.300 O 0.07510 0.52890 0.53390 1.000 1.600 O 0.39950 0.39230 0.54640 1.000 2.200 O 0.25430 0.78730 0.71480 1.000 3.700 Wa 0.50540 -0.42100 -0.07700 1.000 3.900 Wa 0.54990 -0.41320 0.45860 1.000 4.900 Wa 0.70840 0.20840 0.82070 1.000 8.000 Wa 0.71410 0.21830 0.28770 1.000 7.400 Wa 0.08250 0.50930 0.03570 1.000 6.700 Wa 0.75980 0.45880 0.16610 1.000 5.200 Wa 0.27450 -0.24320 0.22510 1.000 2.200 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 8 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 7.985966021 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.74 100.00 9.0776 0 1 0 12.05 19.76 7.3474 1 0 0 13.35 16.69 6.6335 0 0 1 13.36 7.99 6.6275 0 -1 1 15.31 7.38 5.7864 -1 1 0 15.72 8.03 5.6386 1 1 0 16.03 21.43 5.5296 -1 -1 1 19.23 1.52 4.6149 0 1 1 19.26 1.86 4.6088 0 -2 1 19.56 10.90 4.5388 0 2 0 19.83 1.35 4.4777 1 -1 1 19.98 10.32 4.4443 1 0 1 21.36 13.06 4.1591 -1 -2 1 22.75 5.63 3.9079 -1 2 0 23.31 3.93 3.8166 1 2 0 24.23 6.36 3.6737 2 0 0 24.48 7.42 3.6357 1 1 1 24.88 6.37 3.5791 -2 0 1 25.00 1.26 3.5613 0 -1 2 25.09 2.27 3.5487 -1 -1 2 25.92 16.45 3.4372 -2 1 0 26.41 38.22 3.3745 2 1 0 26.85 7.25 3.3210 -1 0 2 26.88 18.59 3.3168 0 0 2 26.91 8.58 3.3138 0 -2 2 27.11 16.26 3.2894 -1 -2 2 27.56 3.63 3.2367 0 2 1 27.59 3.73 3.2332 0 -3 1 28.32 2.10 3.1512 -2 1 1 28.65 9.15 3.1157 -1 2 1 29.01 1.33 3.0774 -2 -2 1 29.52 17.48 3.0259 0 3 0 30.18 4.45 2.9613 2 -1 1 30.36 6.97 2.9445 1 -1 2 30.39 2.70 2.9415 2 0 1 30.58 9.79 2.9233 -2 -1 2 30.91 9.14 2.8932 -2 2 0 31.13 11.87 2.8726 1 -3 1 31.68 18.52 2.8243 -1 3 0 31.74 6.04 2.8193 2 2 0 31.79 4.36 2.8150 -1 1 2 31.86 13.99 2.8087 1 -2 2 31.95 12.76 2.8007 -2 0 2 31.96 2.51 2.8000 0 -3 2 32.04 17.61 2.7931 1 0 2 32.29 3.75 2.7722 1 3 0 32.38 19.86 2.7648 -2 -2 2 33.13 1.71 2.7041 2 -2 1 34.46 2.96 2.6027 -2 2 1 36.18 2.05 2.4828 -2 1 2 36.21 1.80 2.4810 1 -3 2 36.35 1.43 2.4714 -3 -1 1 36.53 11.11 2.4596 1 1 2 36.69 3.58 2.4491 3 0 0 36.94 8.47 2.4333 -2 -3 2 37.24 1.07 2.4143 -1 -1 3 37.79 1.43 2.3805 -3 1 0 38.02 1.29 2.3665 -2 3 0 38.22 1.38 2.3545 0 -1 3 38.32 2.97 2.3490 3 1 0 39.72 1.58 2.2694 0 4 0 40.18 1.35 2.2444 1 3 1 40.60 4.44 2.2222 2 0 2 40.99 4.67 2.2018 -3 -2 2 41.33 5.86 2.1847 -1 4 0 42.28 2.48 2.1378 -2 3 1 42.52 1.11 2.1261 -2 2 2 43.15 2.05 2.0967 -2 -3 3 43.42 2.50 2.0842 -2 -4 1 43.83 2.46 2.0655 2 -3 2 43.92 1.75 2.0616 -3 1 2 45.46 1.10 1.9953 1 0 3 46.47 1.94 1.9540 -2 4 0 47.12 2.69 1.9288 -3 3 0 47.48 5.24 1.9150 0 3 2 47.54 1.26 1.9127 0 -5 2 47.66 1.74 1.9083 2 4 0 47.88 4.69 1.8998 -1 -5 2 48.04 1.11 1.8941 -1 -5 1 48.43 2.78 1.8795 3 3 0 48.77 1.58 1.8672 -3 0 3 49.63 1.13 1.8370 1 4 1 49.77 15.40 1.8319 -1 -2 4 49.90 1.71 1.8274 3 -1 2 50.25 1.82 1.8156 -4 -1 2 50.99 1.36 1.7912 4 1 0 51.04 1.17 1.7895 -4 -2 1 51.04 1.36 1.7893 1 3 2 51.18 4.87 1.7849 3 0 2 51.23 1.89 1.7833 -1 2 3 51.52 1.51 1.7737 -2 -5 2 51.53 3.79 1.7735 -1 5 0 51.60 4.45 1.7712 -4 -2 2 52.27 2.49 1.7501 0 -5 3 52.62 1.48 1.7394 2 -3 3 53.71 1.30 1.7065 3 -3 2 53.88 1.40 1.7015 -4 1 2 54.38 1.76 1.6873 4 2 0 54.38 2.48 1.6870 -3 4 0 55.89 1.15 1.6450 -2 5 0 55.96 1.82 1.6431 3 4 0 56.42 1.57 1.6308 -3 3 2 56.51 1.53 1.6286 2 -5 2 56.90 2.40 1.6183 0 4 2 56.96 1.06 1.6167 1 -1 4 57.08 1.08 1.6137 4 1 1 57.19 1.52 1.6108 2 5 0 57.33 1.90 1.6071 -1 -6 2 58.50 1.78 1.5776 3 -4 2 58.59 2.42 1.5756 -4 2 2 59.16 1.28 1.5616 -1 -5 4 59.60 1.09 1.5512 3 2 2 59.86 1.08 1.5451 -1 -6 3 59.95 1.50 1.5430 4 -3 1 60.07 1.77 1.5401 -2 1 4 60.13 1.38 1.5389 1 4 2 60.35 1.69 1.5337 0 -5 4 60.63 1.27 1.5272 -2 -6 2 63.91 2.15 1.4567 -5 1 0 64.51 1.56 1.4446 5 1 0 65.28 1.09 1.4294 4 -3 2 65.51 1.05 1.4248 -5 1 2 67.52 1.82 1.3873 5 2 0 69.30 1.03 1.3560 -2 5 2 69.59 1.13 1.3509 1 -7 2 69.63 1.17 1.3503 -2 0 5 69.68 1.05 1.3494 -5 2 2 71.13 1.49 1.3255 0 -5 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.