Hiortdahlite I Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070514 Merlino S, Perchiazzi N Tschermaks Mineralogische und Petrographische Mitteilungen 34 (1985) 297-310 The crystal structure of hiortdahlite I CELL PARAMETERS: 10.9890 10.9000 7.3380 109.360 109.970 83.390 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.30740 0.40390 0.22960 1.000 1.840 Ca 0.19280 0.90360 0.42170 1.000 1.179 Ca 0.19120 0.89960 0.91870 1.000 0.718 Ca 0.42320 0.12700 0.89350 1.000 1.372 Ca 0.07760 0.62210 0.96820 0.400 1.522 Na 0.07760 0.62210 0.96820 0.600 1.522 Na 0.42150 0.12390 0.39830 1.000 0.828 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 0.958 Si 0.12480 0.18540 0.81090 1.000 0.940 O 0.62040 0.35720 0.61140 1.000 2.391 O 0.13530 0.21490 0.04770 1.000 3.476 O 0.48710 0.26550 0.22870 1.000 1.748 O 0.16080 0.03700 0.72220 1.000 2.516 O 0.73570 0.23080 0.86890 1.000 1.678 O 0.14850 0.03630 0.21580 1.000 2.424 O 0.11600 0.48210 0.65250 1.000 2.662 O 0.74800 0.24670 0.35890 1.000 2.116 O 0.01580 0.23430 0.69860 1.000 2.608 O 0.24090 0.27540 0.83790 1.000 1.858 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 1.766 O 0.01240 0.23960 0.26530 1.000 1.984 O 0.33810 0.52520 0.01610 1.000 1.937 F 0.39070 0.00900 0.05910 1.000 1.735 F 0.39300 0.00880 0.57060 1.000 1.831 F 0.11140 0.50510 0.20280 0.600 2.770 OH 0.11140 0.50510 0.20280 0.400 2.770 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: 9.446792787 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.60 50.71 10.2836 0 1 0 12.13 7.97 7.2951 1 1 0 12.16 4.15 7.2796 -1 1 0 13.46 16.45 6.5779 -1 0 1 13.50 5.02 6.5604 -1 -1 1 13.52 2.88 6.5503 0 0 1 17.17 13.48 5.1641 2 0 0 18.16 4.02 4.8853 -1 1 1 18.19 22.05 4.8763 0 1 1 18.24 1.27 4.8650 1 0 1 18.24 2.36 4.8638 -1 -2 1 18.28 2.03 4.8533 1 -1 1 18.30 4.30 4.8481 0 -2 1 19.22 1.67 4.6189 2 1 0 19.30 4.55 4.5990 -1 2 0 21.94 6.38 4.0503 1 1 1 24.40 5.95 3.6476 2 2 0 24.46 1.21 3.6398 -2 2 0 25.03 15.18 3.5576 -3 -1 1 25.14 4.14 3.5419 0 2 1 25.18 1.66 3.5368 2 0 1 25.22 4.04 3.5314 2 -1 1 25.27 16.34 3.5238 0 -3 1 25.74 2.30 3.4614 -1 0 2 25.83 1.86 3.4496 -1 -2 2 25.88 1.04 3.4427 3 0 0 25.99 1.97 3.4279 0 3 0 27.19 5.13 3.2802 -2 -2 2 27.23 5.30 3.2752 0 0 2 27.30 26.88 3.2668 3 1 0 27.34 37.07 3.2626 -3 1 0 27.40 3.95 3.2554 1 3 0 27.43 1.13 3.2513 -1 3 0 27.91 2.86 3.1970 -3 1 1 27.93 5.87 3.1949 -3 -2 1 27.96 1.95 3.1906 -2 2 1 28.13 2.66 3.1727 2 -2 1 29.76 2.30 3.0024 -3 -1 2 29.84 100.00 2.9942 -1 1 2 29.99 1.28 2.9794 1 -1 2 30.00 88.03 2.9789 -1 -3 2 31.00 1.06 2.8846 -3 0 2 31.05 12.86 2.8800 -2 1 2 31.15 7.01 2.8716 0 1 2 31.18 8.59 2.8682 -2 -3 2 31.24 48.14 2.8635 3 2 0 31.29 22.74 2.8588 2 3 0 31.30 64.26 2.8579 -3 2 0 31.30 1.35 2.8574 1 -2 2 31.32 13.75 2.8562 0 -3 2 31.35 18.05 2.8531 -2 3 0 33.08 4.21 2.7078 3 0 1 33.12 2.91 2.7050 3 -1 1 33.21 1.01 2.6974 0 -4 1 34.74 5.19 2.5821 4 0 0 34.89 1.09 2.5716 1 -3 2 34.90 5.60 2.5709 0 4 0 35.32 1.22 2.5409 -2 3 1 35.62 13.92 2.5208 -4 -1 2 35.92 13.70 2.5004 2 -1 2 35.95 1.45 2.4980 -1 -4 2 35.98 7.06 2.4960 1 4 0 36.02 5.62 2.4935 -1 4 0 36.69 1.98 2.4495 -4 0 2 36.73 9.43 2.4471 -4 -2 2 36.79 1.26 2.4427 -2 2 2 36.87 2.06 2.4382 0 2 2 36.95 8.33 2.4325 2 0 2 36.96 1.70 2.4319 -2 -4 2 36.97 11.24 2.4317 3 3 0 37.05 1.20 2.4267 2 -2 2 37.09 1.45 2.4240 0 -4 2 39.00 2.22 2.3094 4 2 0 39.07 3.74 2.3055 -4 2 0 39.85 3.99 2.2622 -3 2 2 39.98 5.94 2.2550 1 2 2 39.98 5.70 2.2550 -3 -4 2 40.21 4.10 2.2425 1 -4 2 41.57 1.09 2.1724 4 -1 1 42.84 1.10 2.1108 -1 3 2 43.07 1.15 2.1001 -1 -5 2 43.12 2.13 2.0977 -2 1 3 43.75 1.92 2.0693 -2 3 2 43.80 2.05 2.0669 0 3 2 43.94 2.71 2.0606 -2 -5 2 43.95 1.46 2.0603 -4 3 0 43.98 1.01 2.0589 3 -2 2 44.03 1.03 2.0567 0 5 0 44.57 8.84 2.0329 -4 2 2 44.67 9.17 2.0287 -4 -4 2 44.73 9.84 2.0260 5 1 0 44.75 7.59 2.0251 2 2 2 44.77 10.41 2.0244 -5 1 0 44.96 3.11 2.0163 -1 5 0 44.99 9.37 2.0150 2 -4 2 46.35 1.26 1.9587 -5 -3 2 46.43 2.49 1.9559 -3 3 2 46.53 4.32 1.9519 1 3 2 46.57 1.40 1.9502 3 1 2 46.58 4.49 1.9497 -3 -5 2 46.80 2.48 1.9410 1 -5 2 48.48 1.35 1.8779 -2 2 3 48.52 1.59 1.8763 -4 -4 3 48.52 1.65 1.8762 -1 2 3 49.70 40.79 1.8344 -2 -2 4 50.25 1.71 1.8157 0 2 3 50.66 11.71 1.8019 -4 3 2 50.78 8.85 1.7980 -4 -5 2 50.80 10.11 1.7972 2 3 2 51.09 11.79 1.7878 2 -5 2 51.35 3.44 1.7793 -6 0 2 51.37 2.63 1.7788 -6 -2 2 51.57 2.51 1.7722 -2 4 2 51.69 2.99 1.7684 4 0 2 51.78 3.60 1.7657 4 -2 2 51.83 4.64 1.7640 -3 5 0 51.90 2.64 1.7619 0 -6 2 53.39 1.01 1.7161 -5 -4 3 53.52 1.11 1.7121 -4 -5 3 53.96 8.27 1.6993 -3 4 2 53.99 5.91 1.6983 6 1 0 54.03 4.21 1.6972 -6 1 0 54.03 11.02 1.6971 1 4 2 54.13 10.79 1.6943 -3 -6 2 54.34 7.77 1.6882 1 -6 2 55.38 2.21 1.6590 -1 -6 3 56.29 1.07 1.6344 -5 -5 2 56.40 1.37 1.6313 -6 2 0 56.54 1.10 1.6277 2 6 0 56.62 1.84 1.6256 -2 6 0 56.77 1.56 1.6217 3 0 3 57.39 3.08 1.6055 -5 -1 4 57.47 2.70 1.6036 -5 -3 4 57.67 3.10 1.5985 -6 2 2 57.71 3.60 1.5975 -6 -4 2 57.79 1.25 1.5954 1 -1 4 57.90 2.25 1.5926 1 -3 4 57.92 3.58 1.5922 4 2 2 58.15 2.96 1.5864 4 -4 2 59.40 1.88 1.5561 -1 5 2 59.62 5.81 1.5507 -5 0 4 59.67 1.82 1.5496 -1 -7 2 59.68 2.05 1.5494 -4 1 4 59.77 4.46 1.5473 -5 -4 4 59.84 5.11 1.5456 -7 0 2 59.85 4.09 1.5454 -7 -2 2 59.91 2.41 1.5439 0 1 4 59.91 2.90 1.5439 -4 -5 4 59.99 4.99 1.5420 1 0 4 60.10 1.57 1.5396 6 3 0 60.12 1.67 1.5391 -2 5 2 60.15 1.41 1.5384 0 5 2 60.21 3.41 1.5370 5 0 2 60.21 3.20 1.5370 -6 3 0 60.21 5.92 1.5369 1 -4 4 60.22 2.04 1.5367 0 -5 4 60.29 5.39 1.5351 5 -2 2 60.35 1.46 1.5337 -2 -7 2 60.38 1.20 1.5330 -3 6 0 60.46 1.78 1.5313 0 -7 2 61.99 2.13 1.4971 -2 2 4 62.34 1.71 1.4894 -2 -6 4 62.65 1.04 1.4828 -3 2 4 62.98 1.06 1.4758 -3 -6 4 63.46 1.62 1.4658 -5 -5 4 63.59 1.76 1.4631 1 1 4 63.79 3.14 1.4590 5 5 0 63.94 3.06 1.4559 -5 5 0 64.00 1.04 1.4549 1 7 0 64.04 1.41 1.4540 -1 7 0 65.28 2.55 1.4294 4 6 0 65.42 2.91 1.4266 -4 6 0 65.81 1.70 1.4190 7 2 0 65.90 1.66 1.4174 -7 2 0 66.09 4.87 1.4138 2 7 0 66.17 3.38 1.4122 -2 7 0 67.76 1.37 1.3829 -5 -3 5 68.15 1.19 1.3760 -2 -5 5 68.33 1.16 1.3728 -8 -1 2 68.74 1.81 1.3655 -7 -1 4 68.77 1.39 1.3651 6 -1 2 68.80 2.14 1.3645 -7 -3 4 69.34 2.24 1.3552 3 -1 4 69.46 1.68 1.3532 3 -3 4 71.44 2.26 1.3204 5 6 0 74.26 1.19 1.2771 -5 3 4 74.34 2.03 1.2759 1 8 0 74.39 2.06 1.2753 -1 8 0 75.03 1.33 1.2659 1 -7 4 76.06 1.12 1.2514 -8 -1 4 76.11 1.19 1.2507 -8 -3 4 76.75 1.61 1.2418 4 -1 4 80.66 2.62 1.1912 -3 -1 6 80.90 2.24 1.1883 -3 -5 6 80.92 1.39 1.1880 -9 -3 2 81.27 1.10 1.1838 -8 1 4 81.32 1.16 1.1832 7 1 2 83.77 2.19 1.1547 8 4 0 83.94 1.03 1.1527 -8 4 0 84.57 1.18 1.1458 -7 3 4 84.83 1.00 1.1429 -7 -7 4 85.03 1.04 1.1408 3 3 4 85.09 1.83 1.1402 -6 6 2 85.17 2.02 1.1393 -6 -8 2 85.19 2.12 1.1391 4 6 2 85.56 1.23 1.1351 3 -7 4 85.66 1.81 1.1340 4 -8 2 86.70 1.09 1.1231 -4 5 4 86.85 1.54 1.1214 0 5 4 87.17 1.22 1.1182 -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.