Katayamalite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120164 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: 16.9096 9.7287 20.9304 90.000 112.397 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: 3.012256470 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.71 23.75 8.2600 1 1 0 10.77 4.94 8.2176 -1 1 1 11.32 7.37 7.8170 2 0 0 11.53 8.66 7.6761 -2 0 2 12.47 1.29 7.0985 1 1 1 12.61 6.33 7.0185 -1 1 2 15.44 1.49 5.7377 1 1 2 17.50 1.17 5.0676 -2 0 4 18.24 2.69 4.8643 0 2 0 18.29 1.99 4.8507 -3 1 1 18.39 2.19 4.8249 -3 1 2 19.09 1.12 4.6501 1 1 3 19.31 3.45 4.5977 -1 1 4 19.32 10.79 4.5938 3 1 0 19.60 1.80 4.5291 -3 1 3 20.43 13.47 4.3460 0 2 2 21.02 46.91 4.2261 -4 0 2 21.07 56.06 4.2160 -2 2 1 21.33 11.69 4.1662 3 1 1 21.52 17.90 4.1300 2 2 0 21.63 15.79 4.1088 -2 2 2 21.75 60.77 4.0863 -3 1 4 22.90 51.60 3.8838 0 2 3 23.10 18.24 3.8502 1 1 4 23.34 3.06 3.8119 -1 1 5 24.07 80.74 3.6966 3 1 2 24.60 20.95 3.6187 -3 1 5 25.07 8.28 3.5524 2 0 4 25.09 4.74 3.5492 2 2 2 25.38 5.92 3.5093 -2 2 4 25.55 11.34 3.4864 -2 0 6 25.98 35.82 3.4302 0 2 4 27.34 2.02 3.2615 1 1 5 27.36 13.71 3.2601 3 1 3 27.59 8.30 3.2329 -1 1 6 27.66 100.00 3.2253 0 0 6 27.68 8.87 3.2226 4 0 2 27.90 20.65 3.1981 2 2 3 27.96 71.34 3.1914 -3 1 6 27.97 5.10 3.1903 -4 2 2 27.98 3.89 3.1888 -5 1 2 28.09 4.21 3.1766 -5 1 3 28.10 2.95 3.1753 1 3 0 28.12 2.89 3.1729 -1 3 1 28.25 10.52 3.1592 -2 2 5 28.27 6.78 3.1573 -4 2 1 28.38 17.78 3.1444 -4 0 6 28.44 1.69 3.1384 -4 2 3 28.64 7.43 3.1170 -5 1 1 28.84 40.05 3.0954 1 3 1 28.91 8.65 3.0886 -1 3 2 28.96 53.34 3.0832 -5 1 4 29.31 82.68 3.0468 4 2 0 29.49 44.24 3.0286 0 2 5 29.65 7.11 3.0131 -4 2 4 30.02 1.65 2.9768 5 1 0 30.30 91.50 2.9501 1 3 2 30.53 81.21 2.9281 -5 1 5 31.02 41.40 2.8827 3 1 4 31.04 66.73 2.8811 4 2 1 31.18 7.03 2.8688 2 2 4 31.52 9.11 2.8386 -4 2 5 31.57 6.14 2.8337 -2 2 6 31.68 6.27 2.8246 -3 1 7 31.90 4.73 2.8058 -3 3 1 31.99 2.85 2.7979 -6 0 2 32.04 13.50 2.7939 5 1 1 32.22 3.57 2.7782 -6 0 4 32.37 35.14 2.7653 1 3 3 32.51 17.33 2.7542 -1 3 4 32.69 8.50 2.7392 -3 3 3 32.71 29.68 2.7378 -5 1 6 33.33 9.95 2.6881 0 2 6 33.35 20.59 2.6865 4 2 2 33.79 5.77 2.6524 3 3 1 33.95 14.95 2.6407 -4 2 6 34.38 1.06 2.6085 -2 0 8 34.42 3.68 2.6057 6 0 0 34.56 4.07 2.5951 4 0 4 34.59 12.97 2.5931 5 1 2 34.81 1.08 2.5771 2 2 5 34.97 4.06 2.5656 3 1 5 34.98 6.52 2.5651 1 3 4 35.07 2.08 2.5587 -6 0 6 35.14 11.61 2.5537 -1 3 5 35.24 3.48 2.5465 -2 2 7 35.40 6.21 2.5356 -5 1 7 35.67 7.60 2.5171 -3 1 8 36.02 2.00 2.4931 -3 3 5 36.15 6.50 2.4847 4 2 3 36.55 2.67 2.4588 -1 1 8 36.85 8.32 2.4394 -4 2 7 36.87 8.72 2.4380 -6 2 3 37.07 3.85 2.4253 -6 2 2 37.17 17.51 2.4189 0 0 8 37.26 10.66 2.4132 0 4 1 37.27 3.25 2.4125 -6 2 4 37.42 1.59 2.4035 0 2 7 37.59 7.83 2.3928 5 1 3 37.86 2.82 2.3762 -6 2 1 38.02 11.13 2.3667 1 3 5 38.03 2.17 2.3662 3 3 3 38.20 5.04 2.3557 -1 3 6 38.26 2.18 2.3522 -6 2 5 38.51 9.70 2.3376 -5 1 8 38.52 2.89 2.3373 -2 4 1 38.54 2.46 2.3361 -7 1 4 38.58 1.62 2.3337 -5 3 3 39.00 1.49 2.3097 -5 3 1 39.08 2.46 2.3051 6 0 2 39.35 9.01 2.2897 4 2 4 39.60 1.43 2.2758 0 4 3 39.74 1.13 2.2684 -2 4 3 39.88 1.23 2.2606 -3 1 9 40.13 1.99 2.2472 -4 2 8 40.96 2.37 2.2035 5 1 4 41.36 6.37 2.1829 -3 3 7 41.42 7.52 2.1800 1 3 6 41.62 2.62 2.1698 -1 3 7 41.97 7.54 2.1527 -5 1 9 42.19 1.82 2.1421 -5 3 6 42.24 2.53 2.1395 -7 1 7 42.60 1.62 2.1222 4 0 6 42.88 7.12 2.1089 4 2 5 43.10 4.75 2.0990 -2 4 5 43.36 2.01 2.0870 -2 2 9 43.44 1.22 2.0831 6 2 2 43.53 11.16 2.0791 7 1 1 43.72 4.59 2.0706 5 3 2 43.73 4.46 2.0701 -4 2 9 44.03 1.51 2.0565 3 3 5 44.34 1.09 2.0432 -6 2 8 44.38 7.44 2.0410 -5 3 7 44.47 5.42 2.0375 -7 1 8 44.63 5.06 2.0304 5 1 5 45.12 9.76 2.0094 1 3 7 45.18 5.70 2.0069 2 4 4 45.34 4.30 2.0003 -1 3 8 45.39 2.92 1.9982 6 0 4 45.43 1.52 1.9964 -4 4 5 45.47 4.68 1.9947 -2 4 6 45.72 10.53 1.9844 -5 1 10 46.22 2.56 1.9642 5 3 3 46.59 2.05 1.9492 -6 0 10 46.70 10.20 1.9451 4 2 6 46.88 2.33 1.9381 -8 2 4 46.92 4.09 1.9364 -7 3 3 46.95 9.06 1.9352 0 0 10 47.00 3.45 1.9334 -5 3 8 47.01 1.71 1.9328 -8 2 3 47.06 2.42 1.9308 1 5 0 47.08 2.66 1.9303 -1 5 1 47.21 1.76 1.9251 -6 2 9 47.24 1.07 1.9241 -8 2 5 47.60 1.69 1.9104 -4 2 10 47.72 2.37 1.9059 -2 2 10 47.91 2.12 1.8988 2 4 5 48.17 3.04 1.8891 -3 3 9 48.24 3.32 1.8865 -2 4 7 48.56 1.09 1.8747 5 1 6 48.87 4.88 1.8635 7 1 3 49.08 6.43 1.8562 1 3 8 49.10 3.59 1.8554 5 3 4 49.30 2.34 1.8483 6 2 4 49.42 20.53 1.8443 -9 1 4 49.51 17.48 1.8411 -6 4 3 49.54 21.52 1.8400 -9 1 5 49.60 22.10 1.8378 -3 5 1 49.64 22.57 1.8364 -3 5 2 49.67 22.65 1.8356 -6 4 2 49.72 4.39 1.8336 -5 1 11 49.77 14.21 1.8319 -9 1 3 49.83 19.35 1.8300 -6 4 4 49.94 5.85 1.8261 0 4 7 49.98 1.65 1.8248 -5 3 9 50.04 10.35 1.8228 3 5 0 50.11 3.56 1.8204 -7 1 10 50.14 3.41 1.8195 -9 1 6 50.16 5.16 1.8187 -3 5 3 50.22 1.59 1.8167 -7 3 7 50.30 1.44 1.8140 -6 4 1 50.44 2.16 1.8094 -6 2 10 50.56 1.10 1.8052 1 1 10 50.76 4.23 1.7987 4 2 7 50.99 3.27 1.7909 2 4 6 51.33 7.51 1.7799 3 3 7 51.36 1.82 1.7789 -2 4 8 51.45 1.53 1.7762 4 0 8 51.71 3.41 1.7677 -4 2 11 51.73 5.44 1.7670 2 2 9 51.88 1.48 1.7624 -9 1 1 51.92 1.31 1.7612 -1 5 5 52.26 1.91 1.7505 -2 2 11 52.29 1.97 1.7494 3 5 2 52.31 1.55 1.7489 8 2 1 52.49 4.25 1.7432 -4 0 12 52.57 4.88 1.7409 -3 5 5 52.70 6.23 1.7368 -9 1 8 52.73 3.26 1.7359 5 1 7 52.73 7.98 1.7359 6 2 5 52.92 3.47 1.7301 6 0 6 52.93 7.41 1.7300 6 4 1 53.27 3.72 1.7197 1 3 9 53.30 1.11 1.7189 -5 3 10 53.44 1.46 1.7145 -7 1 11 53.46 1.22 1.7139 -2 0 12 53.51 3.88 1.7124 -1 3 10 53.54 10.02 1.7115 -6 4 7 53.59 8.44 1.7101 9 1 0 53.95 3.89 1.6994 -5 1 12 53.97 8.06 1.6990 -6 2 11 54.07 6.13 1.6960 3 5 3 54.31 3.31 1.6892 -6 0 12 54.42 4.75 1.6861 -3 5 6 54.62 3.43 1.6802 -9 1 9 54.87 1.39 1.6731 6 4 2 55.04 3.70 1.6685 4 2 8 55.90 1.07 1.6448 -8 2 10 56.04 1.30 1.6410 -4 2 12 56.09 8.09 1.6398 -3 3 11 56.45 7.08 1.6300 6 2 6 56.71 1.08 1.6233 1 5 6 57.11 1.23 1.6127 5 1 8 57.12 2.51 1.6126 0 0 12 57.18 12.56 1.6109 0 4 9 57.67 2.27 1.5984 1 3 10 57.78 8.06 1.5957 -6 2 12 57.83 1.65 1.5944 -10 2 4 57.93 1.31 1.5919 -1 3 11 58.11 2.24 1.5873 -8 4 5 58.15 2.19 1.5864 -2 6 2 58.25 1.61 1.5838 -9 3 7 58.35 2.27 1.5814 -10 2 3 58.40 2.47 1.5803 -5 1 13 58.81 1.97 1.5701 -2 6 3 58.85 2.25 1.5692 -8 4 6 58.88 3.85 1.5685 -9 3 1 59.27 2.32 1.5591 -3 5 8 59.29 2.62 1.5585 -10 2 2 59.53 2.50 1.5529 4 2 9 59.61 3.61 1.5510 -9 1 11 59.65 2.20 1.5500 3 3 9 59.89 3.54 1.5443 -2 6 4 59.91 5.79 1.5439 6 4 4 60.00 4.01 1.5418 -8 4 7 60.19 5.51 1.5374 0 6 4 60.43 6.59 1.5318 6 2 7 60.58 4.26 1.5285 -4 2 13 60.64 5.68 1.5270 -10 2 1 60.79 1.52 1.5236 -5 3 12 60.91 5.00 1.5210 -6 4 10 60.98 2.27 1.5195 -7 1 13 61.04 5.18 1.5179 9 1 3 61.19 1.03 1.5147 4 4 7 61.38 5.13 1.5105 -2 6 5 61.41 6.52 1.5097 -9 3 9 61.56 4.40 1.5065 -8 4 8 61.70 5.90 1.5034 3 5 6 61.70 6.51 1.5033 5 1 9 61.70 1.34 1.5033 -11 1 7 61.85 5.02 1.5001 -6 2 13 62.01 2.97 1.4965 -11 1 3 62.06 2.58 1.4955 0 6 5 62.22 4.23 1.4920 -3 5 9 62.26 1.43 1.4913 -7 5 1 62.28 1.93 1.4907 1 3 11 62.32 2.29 1.4899 7 3 5 62.39 1.56 1.4884 10 2 0 62.42 5.82 1.4877 9 3 1 62.55 5.57 1.4850 -1 3 12 62.57 1.87 1.4846 8 4 1 62.62 2.91 1.4834 -9 1 12 62.66 1.32 1.4827 -11 1 8 62.66 2.71 1.4826 -7 5 6 62.95 1.97 1.4766 6 4 5 63.02 1.78 1.4751 2 6 4 63.04 1.35 1.4745 -5 1 14 63.22 3.15 1.4709 -4 6 5 63.43 3.84 1.4665 -3 1 14 63.45 3.15 1.4660 7 1 7 63.55 1.12 1.4640 -10 2 10 63.74 1.87 1.4602 5 3 8 64.05 1.08 1.4537 -6 4 11 64.30 2.70 1.4487 0 6 6 64.31 1.60 1.4484 4 6 2 64.51 1.85 1.4445 10 2 1 64.94 1.15 1.4360 7 5 1 65.32 3.94 1.4285 -4 2 14 65.48 1.89 1.4254 0 4 11 65.49 2.34 1.4252 -2 6 7 65.58 1.82 1.4236 -8 2 13 65.58 4.28 1.4234 0 2 13 65.80 3.17 1.4193 -8 4 10 66.08 1.54 1.4139 -9 3 11 66.28 1.78 1.4102 2 4 10 66.48 1.03 1.4063 11 1 0 66.50 3.26 1.4061 5 1 10 66.60 2.00 1.4041 1 5 9 66.77 2.99 1.4010 -2 4 12 66.81 1.34 1.4002 -1 5 10 66.85 1.11 1.3995 7 5 2 66.88 1.21 1.3990 -12 0 4 66.99 1.95 1.3969 10 2 2 67.21 1.34 1.3930 8 4 3 67.37 1.84 1.3899 -7 3 13 67.38 3.07 1.3898 -1 3 13 67.42 1.93 1.3891 -12 0 8 67.63 1.15 1.3852 8 2 6 67.70 1.11 1.3841 -11 3 4 67.71 1.45 1.3838 -7 5 9 67.74 5.62 1.3833 3 1 12 67.77 1.77 1.3827 2 6 6 67.78 1.09 1.3825 -10 4 6 67.80 6.71 1.3823 0 0 14 67.84 1.17 1.3815 -11 1 11 68.06 1.16 1.3775 1 7 1 68.09 1.07 1.3771 -2 6 8 68.11 3.39 1.3767 6 6 0 68.51 3.48 1.3696 -6 6 6 68.55 1.53 1.3689 -10 2 12 68.88 2.43 1.3632 3 3 11 68.90 1.14 1.3627 -10 4 2 68.97 1.94 1.3616 -12 0 2 68.97 1.32 1.3616 -11 3 8 69.34 1.80 1.3553 -5 3 14 69.46 2.46 1.3531 -12 2 6 69.53 4.74 1.3520 -12 2 5 69.57 1.17 1.3514 -9 5 4 69.67 1.65 1.3497 -9 5 5 69.75 4.53 1.3483 -3 7 2 69.81 1.26 1.3472 10 2 3 69.85 5.22 1.3465 -9 5 3 70.03 2.12 1.3436 -12 0 10 70.07 3.11 1.3429 3 7 0 70.15 4.59 1.3415 -9 5 6 70.17 2.72 1.3412 -3 7 3 70.28 3.95 1.3394 -4 2 15 70.50 4.58 1.3357 -12 2 8 70.81 3.11 1.3307 3 7 1 70.81 2.11 1.3307 -12 2 3 70.87 1.73 1.3296 0 2 14 71.02 1.48 1.3272 -2 6 9 71.08 2.68 1.3262 6 6 2 71.45 1.74 1.3204 -8 4 12 71.51 4.46 1.3193 5 1 11 71.58 1.10 1.3182 -9 5 1 71.74 2.39 1.3157 -6 6 8 72.16 1.57 1.3091 -3 7 5 72.43 4.45 1.3049 -1 3 14 72.97 1.84 1.2966 10 2 4 73.41 1.09 1.2898 1 7 5 73.45 1.65 1.2892 -13 1 6 73.64 1.25 1.2864 -8 6 4 73.72 1.68 1.2851 -5 7 2 74.05 1.53 1.2803 -3 1 16 74.28 1.44 1.2768 -2 6 10 74.71 1.92 1.2706 -3 3 15 74.76 1.22 1.2698 -8 4 13 75.46 1.54 1.2598 -4 2 16 75.81 1.98 1.2549 -1 7 7 76.10 1.65 1.2508 10 4 2 76.31 1.83 1.2479 -11 3 12 77.29 1.31 1.2344 11 3 2 77.59 1.61 1.2305 -10 4 12 78.27 1.67 1.2214 1 7 7 78.56 1.02 1.2177 -10 2 15 79.20 3.56 1.2095 0 0 16 79.39 1.78 1.2070 -14 0 6 79.62 1.09 1.2041 -12 2 13 79.67 3.50 1.2035 -7 7 4 79.67 2.87 1.2034 -6 4 15 79.71 1.01 1.2029 -11 5 4 79.93 3.28 1.2002 9 1 8 80.51 1.59 1.1931 12 2 2 80.52 1.28 1.1929 8 4 7 80.83 3.56 1.1891 3 5 11 81.31 1.14 1.1833 2 6 10 81.45 1.57 1.1816 -14 0 10 81.58 3.15 1.1800 7 7 0 81.61 2.89 1.1797 -3 5 14 82.13 2.59 1.1735 -11 5 9 82.28 3.96 1.1718 -9 1 17 82.32 1.91 1.1713 9 5 4 82.44 2.00 1.1699 -12 4 1 82.51 2.77 1.1690 -13 3 2 82.68 2.71 1.1671 -2 8 5 82.71 3.91 1.1668 6 4 10 82.99 1.29 1.1636 1 1 16 83.50 2.59 1.1578 -3 7 10 83.69 1.99 1.1556 -12 4 11 83.71 1.01 1.1554 -11 5 10 83.73 1.25 1.1551 -13 3 11 83.91 2.39 1.1531 -9 5 13 84.14 1.30 1.1505 2 8 4 84.66 1.17 1.1448 8 4 8 84.68 2.55 1.1446 -14 0 12 84.74 5.17 1.1440 7 7 2 85.29 1.37 1.1380 4 2 14 85.30 1.25 1.1379 0 8 6 85.52 1.14 1.1355 9 5 5 85.74 1.97 1.1331 -12 2 15 86.22 2.57 1.1280 3 7 8 86.27 1.81 1.1276 13 3 0 86.38 1.32 1.1264 -2 8 7 86.84 1.04 1.1216 -10 2 17 87.79 1.55 1.1119 -7 7 10 87.95 1.68 1.1103 -11 5 12 88.06 1.93 1.1092 -9 3 17 88.68 1.15 1.1030 13 3 1 88.76 1.41 1.1022 -2 8 8 89.13 1.44 1.0986 8 4 9 89.33 1.31 1.0967 -12 2 16 89.33 2.73 1.0967 7 7 4 89.34 1.35 1.0966 -14 0 14 89.88 1.22 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.