Hiortdahlite I Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060092 Merlino S, Perchiazzi N Tschermaks Mineralogische und Petrographische Mitteilungen 34 (1985) 297-310 The crystal structure of hiortdahlite I CELL PARAMETERS: 10.9600 10.9020 7.3490 109.390 109.730 83.540 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.30740 0.40390 0.22960 1.000 1.839 Ca 0.19280 0.90360 0.42170 1.000 1.178 Ca 0.19120 0.89960 0.91870 1.000 0.718 Ca 0.42320 0.12700 0.89350 1.000 1.371 Ca 0.07760 0.62210 0.96820 0.400 1.520 Na 0.07760 0.62210 0.96820 0.600 1.520 Na 0.42150 0.12390 0.39830 1.000 0.826 Zr 0.29680 0.40210 0.72160 1.000 1.082 Zr 0.06800 0.62490 0.47700 0.333 1.301 Ti 0.06800 0.62490 0.47700 0.167 1.301 Ca 0.06800 0.62490 0.47700 0.167 1.301 Mn 0.06800 0.62490 0.47700 0.167 1.301 Fe 0.06800 0.62490 0.47700 0.167 1.301 Si 0.62190 0.33190 0.81850 1.000 0.946 Si 0.62040 0.33040 0.37920 1.000 0.904 Si 0.12550 0.18480 0.24600 1.000 0.957 Si 0.12480 0.18540 0.81090 1.000 0.939 O 0.62040 0.35720 0.61140 1.000 2.390 O 0.13530 0.21490 0.04770 1.000 3.477 O 0.48710 0.26550 0.22870 1.000 1.745 O 0.16080 0.03700 0.72220 1.000 2.514 O 0.73570 0.23080 0.86890 1.000 1.675 O 0.14850 0.03630 0.21580 1.000 2.422 O 0.11600 0.48210 0.65250 1.000 2.657 O 0.74800 0.24670 0.35890 1.000 2.113 O 0.01580 0.23430 0.69860 1.000 2.601 O 0.24090 0.27540 0.83790 1.000 1.857 O 0.36190 0.52200 0.61370 1.000 2.701 O 0.47730 0.28810 0.77960 1.000 1.773 O 0.24610 0.27150 0.42770 1.000 1.763 O 0.01240 0.23960 0.26530 1.000 1.984 O 0.33810 0.52520 0.01610 1.000 1.935 F 0.39070 0.00900 0.05910 1.000 1.735 F 0.39300 0.00880 0.57060 1.000 1.830 F 0.11140 0.50510 0.20280 0.600 2.768 OH 0.11140 0.50510 0.20280 0.400 2.768 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 9 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 9.467539773 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.60 50.56 10.2836 0 1 0 12.15 7.92 7.2850 1 1 0 12.16 4.14 7.2815 -1 1 0 13.47 16.39 6.5755 -1 0 1 13.48 2.89 6.5669 0 0 1 13.51 5.00 6.5561 -1 -1 1 17.19 13.40 5.1583 2 0 0 18.16 4.01 4.8851 -1 1 1 18.17 22.05 4.8822 0 1 1 18.19 1.27 4.8771 1 0 1 18.22 2.04 4.8681 1 -1 1 18.25 2.35 4.8613 -1 -2 1 18.27 4.31 4.8568 0 -2 1 19.25 1.66 4.6117 2 1 0 19.29 4.54 4.6010 -1 2 0 21.92 6.38 4.0556 1 1 1 24.44 5.91 3.6425 2 2 0 24.45 1.21 3.6407 -2 2 0 25.11 15.01 3.5466 -3 -1 1 25.13 4.14 3.5437 0 2 1 25.14 1.66 3.5425 2 0 1 25.16 4.05 3.5389 2 -1 1 25.25 16.34 3.5275 0 -3 1 25.70 2.30 3.4661 -1 0 2 25.79 1.86 3.4543 -1 -2 2 25.91 1.03 3.4389 3 0 0 25.99 1.97 3.4279 0 3 0 27.16 5.33 3.2835 0 0 2 27.20 5.10 3.2780 -2 -2 2 27.34 26.69 3.2618 3 1 0 27.35 36.91 3.2609 -3 1 0 27.41 3.93 3.2535 1 3 0 27.42 1.13 3.2525 -1 3 0 27.96 2.84 3.1915 -3 1 1 27.98 1.94 3.1889 -2 2 1 28.01 5.81 3.1858 -3 -2 1 28.07 2.66 3.1794 2 -2 1 29.81 100.00 2.9971 -1 1 2 29.82 2.28 2.9963 -3 -1 2 29.89 1.29 2.9893 1 -1 2 29.97 88.04 2.9820 -1 -3 2 31.05 1.05 2.8798 -3 0 2 31.06 12.81 2.8795 -2 1 2 31.09 7.03 2.8768 0 1 2 31.20 1.36 2.8669 1 -2 2 31.20 8.55 2.8665 -2 -3 2 31.24 13.81 2.8630 0 -3 2 31.29 47.78 2.8591 3 2 0 31.30 64.07 2.8578 -3 2 0 31.32 22.60 2.8556 2 3 0 31.34 18.02 2.8543 -2 3 0 33.05 4.21 2.7104 3 0 1 33.07 2.91 2.7087 3 -1 1 33.19 1.01 2.6993 0 -4 1 34.78 5.15 2.5791 4 0 0 34.78 1.10 2.5791 1 -3 2 34.90 5.58 2.5709 0 4 0 35.33 1.21 2.5404 -2 3 1 35.72 13.77 2.5139 -4 -1 2 35.81 13.77 2.5077 2 -1 2 35.92 1.45 2.4998 -1 -4 2 36.00 7.03 2.4949 1 4 0 36.01 5.61 2.4943 -1 4 0 36.78 1.96 2.4439 -4 0 2 36.80 1.25 2.4426 -2 2 2 36.82 2.06 2.4411 0 2 2 36.83 9.32 2.4401 -4 -2 2 36.86 8.36 2.4386 2 0 2 36.93 1.21 2.4341 2 -2 2 36.98 1.70 2.4307 -2 -4 2 37.02 1.46 2.4284 0 -4 2 37.02 11.16 2.4283 3 3 0 39.06 2.20 2.3058 4 2 0 39.08 3.73 2.3049 -4 2 0 39.88 3.96 2.2605 -3 2 2 39.92 5.95 2.2581 1 2 2 40.05 5.64 2.2514 -3 -4 2 40.12 4.13 2.2478 1 -4 2 41.53 1.09 2.1743 4 -1 1 42.82 1.10 2.1118 -1 3 2 43.05 1.15 2.1012 -1 -5 2 43.09 2.13 2.0991 -2 1 3 43.75 1.91 2.0693 -2 3 2 43.76 2.05 2.0685 0 3 2 43.86 1.02 2.0642 3 -2 2 43.94 1.46 2.0605 -4 3 0 43.96 2.69 2.0597 -2 -5 2 44.03 1.03 2.0567 0 5 0 44.63 8.77 2.0304 -4 2 2 44.69 7.61 2.0278 2 2 2 44.78 9.06 2.0240 -4 -4 2 44.80 9.76 2.0232 5 1 0 44.81 10.35 2.0228 -5 1 0 44.87 9.44 2.0201 2 -4 2 44.94 3.11 2.0168 -1 5 0 46.45 2.48 1.9551 -3 3 2 46.48 4.32 1.9537 1 3 2 46.49 1.40 1.9533 3 1 2 46.50 1.24 1.9529 -5 -3 2 46.65 4.45 1.9472 -3 -5 2 46.71 2.49 1.9447 1 -5 2 48.45 1.35 1.8789 -2 2 3 48.46 1.65 1.8784 -1 2 3 48.60 1.58 1.8732 -4 -4 3 49.62 40.93 1.8372 -2 -2 4 50.16 1.72 1.8185 0 2 3 50.71 11.64 1.8004 -4 3 2 50.76 10.12 1.7988 2 3 2 50.89 8.76 1.7944 -4 -5 2 50.97 11.86 1.7916 2 -5 2 51.50 3.39 1.7746 -6 0 2 51.54 2.59 1.7733 -6 -2 2 51.57 2.50 1.7723 -2 4 2 51.60 3.00 1.7713 4 0 2 51.66 3.62 1.7694 4 -2 2 51.81 4.64 1.7647 -3 5 0 51.84 2.65 1.7638 0 -6 2 53.61 1.10 1.7096 -4 -5 3 53.97 8.24 1.6989 -3 4 2 54.00 11.02 1.6981 1 4 2 54.07 5.86 1.6960 6 1 0 54.08 4.19 1.6958 -6 1 0 54.19 10.72 1.6925 -3 -6 2 54.25 7.80 1.6907 1 -6 2 55.31 2.22 1.6609 -1 -6 3 56.43 1.06 1.6305 -5 -5 2 56.44 1.37 1.6304 -6 2 0 56.58 1.09 1.6267 2 6 0 56.59 1.84 1.6263 -2 6 0 56.62 1.57 1.6257 3 0 3 57.47 3.05 1.6034 -5 -1 4 57.56 2.67 1.6012 -5 -3 4 57.60 1.26 1.6003 1 -1 4 57.69 2.27 1.5979 1 -3 4 57.78 3.07 1.5958 -6 2 2 57.86 3.58 1.5937 4 2 2 57.89 3.55 1.5929 -6 -4 2 58.02 2.98 1.5897 4 -4 2 59.38 1.88 1.5565 -1 5 2 59.65 1.82 1.5501 -1 -7 2 59.70 2.04 1.5490 -4 1 4 59.70 5.76 1.5490 -5 0 4 59.77 2.43 1.5472 0 1 4 59.81 5.03 1.5463 1 0 4 59.87 4.42 1.5450 -5 -4 4 59.95 2.89 1.5429 -4 -5 4 60.00 5.98 1.5419 1 -4 4 60.01 5.04 1.5416 -7 0 2 60.04 4.03 1.5408 -7 -2 2 60.05 2.06 1.5408 0 -5 4 60.11 1.67 1.5392 -2 5 2 60.12 3.42 1.5390 5 0 2 60.13 1.41 1.5389 0 5 2 60.18 5.42 1.5378 5 -2 2 60.20 1.55 1.5372 6 3 0 60.22 3.19 1.5366 -6 3 0 60.35 1.19 1.5337 -3 6 0 60.37 1.46 1.5332 -2 -7 2 60.40 1.78 1.5326 0 -7 2 61.92 2.14 1.4986 -2 2 4 62.27 1.71 1.4910 -2 -6 4 62.63 1.04 1.4834 -3 2 4 62.97 1.05 1.4761 -3 -6 4 63.42 1.78 1.4666 1 1 4 63.56 1.61 1.4637 -5 -5 4 63.89 3.11 1.4570 5 5 0 63.93 3.05 1.4563 -5 5 0 64.01 1.04 1.4545 1 7 0 64.02 1.40 1.4543 -1 7 0 65.36 2.53 1.4278 4 6 0 65.39 2.91 1.4272 -4 6 0 65.92 1.69 1.4169 7 2 0 65.94 1.65 1.4166 -7 2 0 66.13 4.85 1.4131 2 7 0 66.14 3.37 1.4127 -2 7 0 67.81 1.37 1.3821 -5 -3 5 68.01 1.19 1.3784 -2 -5 5 68.54 1.15 1.3690 -8 -1 2 68.68 1.39 1.3667 6 -1 2 68.93 1.79 1.3624 -7 -1 4 69.00 2.11 1.3610 -7 -3 4 69.11 2.27 1.3592 3 -1 4 69.20 1.69 1.3577 3 -3 4 71.55 2.24 1.3187 5 6 0 74.31 1.18 1.2765 -5 3 4 74.36 2.02 1.2757 1 8 0 74.37 2.06 1.2755 -1 8 0 74.82 1.35 1.2690 1 -7 4 76.29 1.11 1.2482 -8 -1 4 76.36 1.18 1.2472 -8 -3 4 76.50 1.62 1.2452 4 -1 4 80.52 2.63 1.1929 -3 -1 6 80.75 2.25 1.1900 -3 -5 6 81.20 1.37 1.1846 -9 -3 2 81.27 1.16 1.1838 7 1 2 81.47 1.09 1.1814 -8 1 4 83.93 2.17 1.1529 8 4 0 83.97 1.03 1.1525 -8 4 0 84.70 1.17 1.1443 -7 3 4 84.85 1.04 1.1427 3 3 4 85.14 1.82 1.1396 -6 6 2 85.18 2.12 1.1391 4 6 2 85.27 1.24 1.1382 3 -7 4 85.36 2.00 1.1372 -6 -8 2 85.50 1.82 1.1357 4 -8 2 86.70 1.09 1.1231 -4 5 4 86.75 1.54 1.1225 0 5 4 87.22 1.22 1.1177 -4 -9 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.