Katayamalite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070147 Andrade M B, Doell D, Downs R T, Yang H Acta Crystallographica E69 (2013) i41-i41 Redetermination of katayamalite, KLi3Ca7Ti2(SiO3)12(OH)2 Locality: Iwagi Island, Inland Sea, Ehime Prefecture, Japan _database_code_amcsd 0019864 CELL PARAMETERS: 17.0020 9.7310 20.8860 90.000 112.520 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) K 0.00000 0.07120 0.25000 0.890 2.850 Na 0.00000 0.07120 0.25000 0.120 2.850 Li 0.50000 0.08350 0.25000 1.000 1.319 Li 0.24580 0.31800 0.24860 1.000 1.461 Ca 0.22009 -0.07260 0.51311 1.000 0.869 Ca 0.14530 0.28347 0.50710 1.000 0.875 Ca 0.07248 0.63859 0.50005 1.000 0.839 Ca 0.00000 0.00000 0.50000 1.000 0.829 Ti 0.33450 0.07041 0.25164 0.900 0.467 Zr 0.33450 0.07041 0.25164 0.070 0.467 Fe 0.33450 0.07041 0.25164 0.020 0.467 Sn 0.33450 0.07041 0.25164 0.010 0.467 Si 0.61419 0.26505 0.36044 1.000 0.668 Si 0.43082 0.32346 0.35974 1.000 0.676 Si 0.36872 0.63501 0.35927 1.000 0.662 Si 0.49109 0.88012 0.36047 1.000 0.654 Si 0.67395 0.81556 0.35909 1.000 0.661 Si 0.73864 0.50791 0.36208 1.000 0.662 O 0.65854 0.40272 0.34511 1.000 1.169 O 0.65931 0.22314 0.44096 1.000 0.971 O 0.61303 0.14415 0.30807 1.000 0.963 O 0.51486 0.31007 0.34026 1.000 1.098 O 0.35276 0.23886 0.30523 1.000 0.932 O 0.45262 0.28303 0.43917 1.000 1.129 O 0.40985 0.48821 0.35090 1.000 1.287 O 0.27342 0.65293 0.30411 1.000 1.050 O 0.37854 0.65030 0.43848 1.000 1.098 O 0.42704 0.74837 0.34065 1.000 1.098 O 0.52072 0.92080 0.44086 1.000 0.979 O 0.44828 0.00452 0.30824 1.000 0.924 O 0.57262 0.82069 0.34535 1.000 1.192 O 0.72871 0.85392 0.43847 1.000 1.074 O 0.69498 0.90701 0.30395 1.000 0.947 O 0.69232 0.65696 0.34465 1.000 1.208 O 0.78572 0.47659 0.30994 1.000 0.924 O 0.80132 0.49800 0.44276 1.000 1.003 O 0.10128 0.06920 0.45750 0.700 632.697 F 0.10128 0.06920 0.45750 0.200 237.913 H 0.09700 0.07400 0.42380 0.700 632.918 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 14 +/- 8 +/- 17 MAX. ABS. INTENSITY / VOLUME**2: 2.969625403 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.70 24.02 8.2719 1 1 0 10.75 5.00 8.2274 -1 1 1 11.27 7.50 7.8528 2 0 0 11.49 8.80 7.7036 -2 0 2 12.46 1.31 7.1015 1 1 1 12.61 6.39 7.0178 -1 1 2 15.45 1.50 5.7338 1 1 2 17.51 1.18 5.0652 -2 0 4 18.21 2.03 4.8708 -3 1 1 18.23 2.71 4.8655 0 2 0 18.32 2.23 4.8436 -3 1 2 19.11 1.12 4.6435 1 1 3 19.25 10.98 4.6103 3 1 0 19.34 3.46 4.5890 -1 1 4 19.54 1.83 4.5420 -3 1 3 20.44 13.57 4.3442 0 2 2 20.91 48.01 4.2491 -4 0 2 21.04 56.79 4.2224 -2 2 1 21.27 11.87 4.1769 3 1 1 21.48 18.13 4.1360 2 2 0 21.60 15.98 4.1137 -2 2 2 21.71 61.57 4.0929 -3 1 4 22.92 51.93 3.8802 0 2 3 23.14 18.31 3.8430 1 1 4 23.39 3.07 3.8032 -1 1 5 24.04 81.80 3.7021 3 1 2 24.59 21.17 3.6205 -3 1 5 25.08 4.79 3.5507 2 2 2 25.10 8.33 3.5483 2 0 4 25.38 5.97 3.5089 -2 2 4 25.60 11.38 3.4796 -2 0 6 26.01 36.00 3.4254 0 2 4 27.34 13.86 3.2620 3 1 3 27.41 2.03 3.2544 1 1 5 27.61 9.02 3.2303 4 0 2 27.66 8.32 3.2248 -1 1 6 27.74 100.00 3.2156 0 0 6 27.84 3.98 3.2045 -5 1 2 27.88 5.19 3.2004 -4 2 2 27.90 20.82 3.1976 2 2 3 27.96 4.31 3.1916 -5 1 3 27.97 71.90 3.1902 -3 1 6 28.09 2.98 3.1766 1 3 0 28.11 2.92 3.1741 -1 3 1 28.17 6.90 3.1673 -4 2 1 28.27 10.59 3.1569 -2 2 5 28.35 18.01 3.1480 -4 0 6 28.36 1.73 3.1474 -4 2 3 28.50 7.61 3.1317 -5 1 1 28.84 40.44 3.0962 1 3 1 28.84 54.48 3.0959 -5 1 4 28.90 8.74 3.0892 -1 3 2 29.23 84.14 3.0556 4 2 0 29.55 44.40 3.0233 0 2 5 29.58 7.23 3.0200 -4 2 4 29.89 1.69 2.9892 5 1 0 30.30 92.32 2.9501 1 3 2 30.43 82.74 2.9377 -5 1 5 30.97 67.80 2.8879 4 2 1 31.03 41.76 2.8823 3 1 4 31.20 7.08 2.8669 2 2 4 31.47 9.24 2.8431 -4 2 5 31.61 6.17 2.8303 -2 2 6 31.71 6.30 2.8217 -3 1 7 31.81 2.92 2.8132 -6 0 2 31.84 4.79 2.8101 -3 3 1 31.92 13.75 2.8034 5 1 1 32.05 3.65 2.7923 -6 0 4 32.39 35.42 2.7644 1 3 3 32.53 17.46 2.7527 -1 3 4 32.63 30.16 2.7442 -5 1 6 32.65 8.61 2.7425 -3 3 3 33.29 20.88 2.6912 4 2 2 33.40 9.98 2.6826 0 2 6 33.75 5.84 2.6556 3 3 1 33.92 15.13 2.6430 -4 2 6 34.26 3.76 2.6176 6 0 0 34.47 1.06 2.6020 -2 0 8 34.50 13.19 2.5999 5 1 2 34.54 4.11 2.5968 4 0 4 34.85 1.09 2.5743 2 2 5 34.94 2.12 2.5679 -6 0 6 35.00 4.09 2.5639 3 1 5 35.01 6.56 2.5633 1 3 4 35.17 11.68 2.5514 -1 3 5 35.30 3.49 2.5424 -2 2 7 35.35 6.30 2.5394 -5 1 7 35.73 7.64 2.5133 -3 1 8 36.01 2.02 2.4940 -3 3 5 36.11 6.58 2.4874 4 2 3 36.65 2.66 2.4520 -1 1 8 36.71 8.91 2.4480 -6 2 3 36.84 8.40 2.4400 -4 2 7 36.91 3.93 2.4354 -6 2 2 37.12 3.32 2.4218 -6 2 4 37.25 10.76 2.4136 0 4 1 37.28 17.53 2.4117 0 0 8 37.50 1.59 2.3981 0 2 7 37.52 7.94 2.3972 5 1 3 37.71 2.88 2.3856 -6 2 1 38.01 2.20 2.3672 3 3 3 38.06 11.18 2.3643 1 3 5 38.13 2.22 2.3602 -6 2 5 38.25 5.07 2.3528 -1 3 6 38.34 2.53 2.3478 -7 1 4 38.47 1.65 2.3398 -5 3 3 38.48 9.82 2.3394 -5 1 8 38.49 2.92 2.3388 -2 4 1 38.89 1.52 2.3159 -5 3 1 38.95 2.50 2.3123 6 0 2 39.33 9.12 2.2909 4 2 4 39.61 1.45 2.2754 0 4 3 39.72 1.15 2.2692 -2 4 3 39.95 1.24 2.2565 -3 1 9 40.14 2.01 2.2465 -4 2 8 40.91 2.40 2.2062 5 1 4 41.38 6.42 2.1818 -3 3 7 41.48 7.55 2.1771 1 3 6 41.69 2.63 2.1666 -1 3 7 41.97 7.61 2.1529 -5 1 9 42.09 2.59 2.1468 -7 1 7 42.12 1.85 2.1454 -5 3 6 42.62 1.63 2.1212 4 0 6 42.88 7.19 2.1090 4 2 5 43.11 4.79 2.0986 -2 4 5 43.32 1.24 2.0885 6 2 2 43.36 11.44 2.0870 7 1 1 43.45 2.02 2.0826 -2 2 9 43.64 4.67 2.0742 5 3 2 43.76 4.49 2.0685 -4 2 9 44.05 1.52 2.0558 3 3 5 44.26 1.11 2.0464 -6 2 8 44.34 7.54 2.0431 -5 3 7 44.34 5.53 2.0430 -7 1 8 44.60 5.12 2.0316 5 1 5 45.19 5.75 2.0065 2 4 4 45.19 9.79 2.0063 1 3 7 45.31 2.97 2.0016 6 0 4 45.39 1.54 1.9983 -4 4 5 45.42 4.31 1.9968 -1 3 8 45.49 4.71 1.9938 -2 4 6 45.74 10.61 1.9836 -5 1 10 46.15 2.59 1.9669 5 3 3 46.57 2.07 1.9503 -6 0 10 46.65 2.39 1.9470 -8 2 4 46.72 10.28 1.9444 4 2 6 46.74 4.18 1.9434 -7 3 3 46.78 1.76 1.9418 -8 2 3 46.97 3.49 1.9345 -5 3 8 47.02 1.10 1.9326 -8 2 5 47.05 2.45 1.9314 1 5 0 47.06 2.69 1.9309 -1 5 1 47.10 9.03 1.9293 0 0 10 47.16 1.78 1.9271 -6 2 9 47.66 1.70 1.9082 -4 2 10 47.83 2.37 1.9016 -2 2 10 47.93 2.14 1.8979 2 4 5 48.23 3.05 1.8869 -3 3 9 48.28 3.34 1.8850 -2 4 7 48.56 1.10 1.8749 5 1 6 48.74 4.97 1.8683 7 1 3 49.05 3.63 1.8571 5 3 4 49.14 21.16 1.8540 -9 1 4 49.17 6.45 1.8529 1 3 8 49.22 2.38 1.8511 6 2 4 49.27 22.17 1.8495 -9 1 5 49.38 17.81 1.8456 -6 4 3 49.50 14.64 1.8416 -9 1 3 49.54 23.08 1.8401 -6 4 2 49.56 22.37 1.8393 -3 5 1 49.60 22.84 1.8378 -3 5 2 49.71 19.70 1.8342 -6 4 4 49.77 4.41 1.8320 -5 1 11 49.88 3.51 1.8283 -9 1 6 49.98 1.67 1.8250 -5 3 9 50.00 10.48 1.8242 3 5 0 50.01 5.87 1.8239 0 4 7 50.03 3.61 1.8230 -7 1 10 50.08 1.62 1.8213 -7 3 7 50.12 5.22 1.8199 -3 5 3 50.17 1.46 1.8184 -6 4 1 50.41 2.18 1.8102 -6 2 10 50.71 1.09 1.8003 1 1 10 50.80 4.26 1.7974 4 2 7 51.03 3.29 1.7896 2 4 6 51.38 7.55 1.7782 3 3 7 51.42 1.83 1.7770 -2 4 8 51.51 1.54 1.7742 4 0 8 51.61 1.52 1.7709 -9 1 1 51.79 3.42 1.7652 -4 2 11 51.85 5.45 1.7635 2 2 9 51.93 1.32 1.7607 -1 5 5 52.11 1.58 1.7552 8 2 1 52.26 2.00 1.7503 3 5 2 52.39 1.91 1.7463 -2 2 11 52.48 6.38 1.7438 -9 1 8 52.55 4.92 1.7415 -3 5 5 52.61 4.26 1.7398 -4 0 12 52.68 8.08 1.7376 6 2 5 52.75 3.28 1.7354 5 1 7 52.81 7.54 1.7335 6 4 1 52.89 3.51 1.7312 6 0 6 53.31 1.12 1.7184 -5 3 10 53.34 8.66 1.7177 9 1 0 53.38 3.72 1.7164 1 3 9 53.39 1.48 1.7159 -7 1 11 53.46 10.16 1.7140 -6 4 7 53.63 1.21 1.7090 -2 0 12 53.63 3.88 1.7088 -1 3 10 53.97 8.13 1.6991 -6 2 11 54.02 3.91 1.6974 -5 1 12 54.05 6.19 1.6965 3 5 3 54.34 3.33 1.6884 -6 0 12 54.41 4.79 1.6862 -3 5 6 54.42 3.51 1.6860 -9 1 9 54.77 1.41 1.6760 6 4 2 55.10 3.72 1.6668 4 2 8 55.77 1.09 1.6482 -8 2 10 56.14 1.31 1.6382 -4 2 12 56.19 8.10 1.6370 -3 3 11 56.41 7.16 1.6310 6 2 6 56.74 1.09 1.6223 1 5 6 57.15 1.24 1.6117 5 1 8 57.28 12.59 1.6084 0 4 9 57.30 2.50 1.6078 0 0 12 57.52 1.70 1.6023 -10 2 4 57.80 2.28 1.5951 1 3 10 57.80 8.12 1.5951 -6 2 12 57.92 2.29 1.5922 -8 4 5 58.03 1.65 1.5895 -9 3 7 58.04 2.34 1.5891 -10 2 3 58.07 1.31 1.5884 -1 3 11 58.12 2.21 1.5870 -2 6 2 58.49 2.48 1.5780 -5 1 13 58.63 3.94 1.5745 -9 3 1 58.67 2.30 1.5737 -8 4 6 58.79 1.99 1.5706 -2 6 3 58.99 2.69 1.5659 -10 2 2 59.30 2.34 1.5584 -3 5 8 59.45 3.68 1.5547 -9 1 11 59.61 2.51 1.5510 4 2 9 59.74 2.20 1.5478 3 3 9 59.83 4.09 1.5458 -8 4 7 59.84 5.86 1.5457 6 4 4 59.88 3.58 1.5446 -2 6 4 60.20 5.55 1.5373 0 6 4 60.35 5.83 1.5338 -10 2 1 60.42 6.65 1.5321 6 2 7 60.71 4.26 1.5256 -4 2 13 60.84 5.29 1.5225 9 1 3 60.86 1.53 1.5222 -5 3 12 60.88 5.05 1.5217 -6 4 10 60.98 2.29 1.5194 -7 1 13 61.22 1.04 1.5140 4 4 7 61.22 6.66 1.5140 -9 3 9 61.36 1.38 1.5108 -11 1 7 61.38 5.17 1.5105 -2 6 5 61.40 4.49 1.5100 -8 4 8 61.42 1.01 1.5095 -4 6 3 61.65 3.06 1.5044 -11 1 3 61.72 5.95 1.5029 3 5 6 61.76 6.54 1.5020 5 1 9 61.90 5.05 1.4990 -6 2 13 62.08 2.60 1.4951 0 6 5 62.10 1.61 1.4946 10 2 0 62.10 1.46 1.4946 -7 5 1 62.19 5.95 1.4926 9 3 1 62.23 2.32 1.4918 7 3 5 62.27 4.26 1.4910 -3 5 9 62.33 1.36 1.4898 -11 1 8 62.39 1.90 1.4885 8 4 1 62.43 1.93 1.4875 1 3 11 62.50 2.96 1.4861 -9 1 12 62.53 2.76 1.4854 -7 5 6 62.71 5.57 1.4815 -1 3 12 62.89 2.00 1.4778 6 4 5 63.02 1.79 1.4751 2 6 4 63.16 1.35 1.4720 -5 1 14 63.17 3.19 1.4718 -4 6 5 63.32 1.15 1.4688 -10 2 10 63.41 3.18 1.4669 7 1 7 63.61 3.84 1.4627 -3 1 14 63.77 1.88 1.4595 5 3 8 64.05 1.09 1.4538 -6 4 11 64.24 1.90 1.4500 10 2 1 64.27 1.62 1.4494 4 6 2 64.33 2.72 1.4481 0 6 6 64.80 1.16 1.4388 7 5 1 65.48 3.94 1.4255 -4 2 14 65.52 2.36 1.4247 -2 6 7 65.53 1.84 1.4245 -8 2 13 65.62 1.89 1.4227 0 4 11 65.68 3.22 1.4216 -8 4 10 65.79 4.27 1.4195 0 2 13 65.93 1.57 1.4167 -9 3 11 66.15 1.06 1.4127 11 1 0 66.39 1.78 1.4080 2 4 10 66.47 1.25 1.4066 -12 0 4 66.58 3.28 1.4045 5 1 10 66.69 2.01 1.4024 1 5 9 66.72 1.13 1.4019 7 5 2 66.73 1.99 1.4017 10 2 2 66.91 2.99 1.3984 -2 4 12 66.92 1.35 1.3983 -1 5 10 67.03 1.99 1.3961 -12 0 8 67.05 1.36 1.3958 8 4 3 67.35 1.14 1.3903 -11 3 4 67.38 1.86 1.3899 -7 3 13 67.50 1.12 1.3875 -10 4 6 67.53 1.17 1.3871 8 2 6 67.57 3.07 1.3864 -1 3 13 67.57 1.19 1.3864 -11 1 11 67.62 1.47 1.3854 -7 5 9 67.80 1.78 1.3822 2 6 6 67.91 5.62 1.3803 3 1 12 68.00 3.44 1.3787 6 6 0 68.03 6.69 1.3781 0 0 14 68.04 1.17 1.3779 1 7 1 68.13 1.08 1.3764 -2 6 8 68.37 1.56 1.3721 -10 2 12 68.42 3.53 1.3712 -6 6 6 68.57 2.00 1.3686 -12 0 2 68.62 1.17 1.3677 -10 4 2 68.65 1.35 1.3671 -11 3 8 69.02 2.43 1.3608 3 3 11 69.07 2.54 1.3599 -12 2 6 69.12 4.89 1.3589 -12 2 5 69.33 1.19 1.3554 -9 5 4 69.44 1.68 1.3536 -9 5 5 69.45 1.80 1.3533 -5 3 14 69.57 1.28 1.3513 10 2 3 69.62 5.33 1.3505 -9 5 3 69.68 2.18 1.3495 -12 0 10 69.71 4.58 1.3490 -3 7 2 69.93 4.68 1.3452 -9 5 6 70.03 3.15 1.3436 3 7 0 70.12 4.71 1.3420 -12 2 8 70.13 2.75 1.3419 -3 7 3 70.41 2.18 1.3373 -12 2 3 70.46 3.95 1.3364 -4 2 15 70.77 3.14 1.3313 3 7 1 70.99 2.71 1.3278 6 6 2 71.08 1.49 1.3263 -2 6 9 71.10 1.73 1.3259 0 2 14 71.35 1.12 1.3218 -9 5 1 71.37 1.76 1.3215 -8 4 12 71.62 4.47 1.3176 5 1 11 71.67 2.42 1.3168 -6 6 8 72.13 1.58 1.3095 -3 7 5 72.64 1.01 1.3016 -10 4 10 72.64 4.44 1.3016 -1 3 14 72.75 1.88 1.3000 10 2 4 72.99 1.70 1.2962 -13 1 6 73.43 1.10 1.2896 1 7 5 73.46 1.27 1.2891 -8 6 4 73.64 1.70 1.2864 -5 7 2 74.29 1.53 1.2768 -3 1 16 74.36 1.45 1.2757 -2 6 10 74.72 1.24 1.2705 -8 4 13 74.91 1.92 1.2677 -3 3 15 75.67 1.54 1.2568 -4 2 16 75.84 2.00 1.2545 -1 7 7 75.85 1.69 1.2542 10 4 2 76.07 1.87 1.2512 -11 3 12 76.99 1.34 1.2385 11 3 2 77.41 1.64 1.2329 -10 4 12 78.31 1.68 1.2209 1 7 7 78.45 1.03 1.2190 -10 2 15 78.87 1.83 1.2136 -14 0 6 79.34 1.11 1.2076 -12 2 13 79.38 1.04 1.2071 -11 5 4 79.48 3.55 1.2058 0 0 16 79.52 3.55 1.2053 -7 7 4 79.77 2.88 1.2022 -6 4 15 79.84 3.32 1.2013 9 1 8 80.15 1.62 1.1974 12 2 2 80.44 1.29 1.1938 8 4 7 80.95 3.58 1.1876 3 5 11 80.98 1.61 1.1873 -14 0 10 81.41 1.15 1.1821 2 6 10 81.44 3.20 1.1817 7 7 0 81.77 2.90 1.1778 -3 5 14 81.84 2.64 1.1770 -11 5 9 82.06 2.04 1.1744 -12 4 1 82.07 2.84 1.1743 -13 3 2 82.15 1.94 1.1733 9 5 4 82.30 3.99 1.1716 -9 1 17 82.67 2.73 1.1672 -2 8 5 82.76 3.94 1.1662 6 4 10 83.28 1.29 1.1603 1 1 16 83.34 1.28 1.1595 -13 3 11 83.37 2.04 1.1592 -12 4 11 83.44 1.03 1.1585 -11 5 10 83.55 2.61 1.1572 -3 7 10 83.81 2.42 1.1542 -9 5 13 84.13 1.32 1.1506 2 8 4 84.23 2.62 1.1495 -14 0 12 84.60 1.18 1.1455 8 4 8 84.61 5.24 1.1454 7 7 2 85.31 1.26 1.1377 0 8 6 85.36 1.15 1.1372 9 5 5 85.50 1.37 1.1358 4 2 14 85.51 2.00 1.1356 -12 2 15 85.83 1.86 1.1321 13 3 0 86.27 2.59 1.1275 3 7 8 86.39 1.33 1.1263 -2 8 7 86.80 1.05 1.1220 -10 2 17 86.82 1.02 1.1218 14 0 0 87.71 1.71 1.1127 -11 5 12 87.72 1.57 1.1126 -7 7 10 88.07 1.95 1.1090 -9 3 17 88.26 1.18 1.1072 13 3 1 88.79 1.42 1.1019 -2 8 8 88.94 1.38 1.1005 -14 0 14 89.10 1.45 1.0989 8 4 9 89.12 1.33 1.0987 -12 2 16 89.22 2.76 1.0977 7 7 4 89.88 1.24 1.0914 7 5 9 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.