Gotzenite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070449 Christiansen C C, Johnsen O, Makovicky E The Canadian Mineralogist 41 (2003) 1203-1224 Crystal chemistry of the rosenbuschite group Sample: WBC-13 Locality: Werner Bjerge, East Greenland _database_code_amcsd 0005886 CELL PARAMETERS: 9.5820 5.7180 7.2980 89.870 101.050 100.960 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.63094 0.22638 0.90950 0.810 0.869 Ce 0.63094 0.22638 0.90950 0.065 0.869 Mn 0.63094 0.22638 0.90950 0.055 0.869 Zr 0.63094 0.22638 0.90950 0.045 0.869 Y 0.63094 0.22638 0.90950 0.030 0.869 Ca 0.99344 0.49660 0.24160 0.610 1.469 Na 0.99344 0.49660 0.24160 0.390 1.469 Ca 0.63285 0.22740 0.40744 0.940 1.326 Ce 0.63285 0.22740 0.40744 0.060 1.326 Na 0.00000 0.00000 0.50000 0.810 1.208 Ca 0.00000 0.00000 0.50000 0.190 1.208 Ti 0.00000 0.00000 0.00000 0.920 1.919 Fe 0.00000 0.00000 0.00000 0.050 1.919 Nb 0.00000 0.00000 0.00000 0.030 1.919 Si 0.71688 0.75040 0.65190 1.000 0.719 Si 0.72432 0.75510 0.21480 1.000 0.742 O 0.75830 0.78600 0.44400 1.000 1.840 O 0.61520 0.94020 0.66880 1.000 1.145 O 0.61880 0.93630 0.14150 1.000 1.350 O 0.64360 0.47730 0.66700 1.000 1.879 O 0.66600 0.47900 0.16070 1.000 2.274 O 0.87570 0.81290 0.78550 1.000 1.342 O 0.88560 0.83550 0.17170 1.000 1.303 O 0.88520 0.25920 0.96750 0.500 1.705 F 0.88520 0.25920 0.96750 0.500 1.705 F 0.88560 0.30620 0.47590 1.000 1.476 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 5 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 8.631584769 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.10 1.26 6.2791 -1 0 1 15.80 8.81 5.6102 0 1 0 17.09 6.34 5.1875 1 0 1 20.46 5.19 4.3415 0 1 1 20.78 4.88 4.2756 -2 0 1 22.28 7.13 3.9893 -1 -1 1 22.46 27.06 3.9584 -2 1 0 24.10 2.65 3.6934 -2 1 1 24.89 3.42 3.5768 1 1 1 24.91 6.75 3.5738 2 0 1 27.25 4.43 3.2727 2 -1 1 27.30 7.20 3.2670 2 1 0 29.03 81.37 3.0757 3 0 0 29.05 17.17 3.0736 -1 1 2 29.12 14.30 3.0671 0 -1 2 29.29 1.41 3.0495 -3 0 1 30.09 92.03 2.9700 0 1 2 30.14 100.00 2.9654 -1 -1 2 30.32 32.28 2.9478 -3 1 0 30.80 2.54 2.9029 -3 1 1 31.49 22.44 2.8410 -1 2 0 31.90 15.13 2.8051 0 2 0 34.05 42.82 2.6334 -2 2 0 34.07 7.52 2.6318 1 1 2 34.10 7.30 2.6295 -2 -1 2 34.55 2.53 2.5960 -3 0 2 34.58 2.32 2.5938 2 0 2 34.76 1.39 2.5808 0 2 1 34.81 1.01 2.5775 3 -1 1 35.19 1.68 2.5501 1 2 0 35.91 17.90 2.5009 3 1 0 36.07 15.75 2.4900 -3 1 2 36.15 14.23 2.4849 2 -1 2 38.60 1.42 2.3322 -4 0 1 39.05 7.50 2.3068 4 0 0 39.05 3.94 2.3064 -3 2 0 40.04 9.37 2.2517 -1 2 2 40.13 8.86 2.2468 0 -2 2 40.22 1.76 2.2424 2 1 2 40.23 1.34 2.2415 -3 -1 2 40.75 7.50 2.2144 2 2 0 40.94 10.09 2.2047 -2 2 2 41.03 11.47 2.1995 1 -2 2 42.28 3.36 2.1378 -4 0 2 42.31 2.79 2.1361 3 0 2 44.16 7.13 2.0509 -3 2 2 44.26 6.61 2.0464 2 -2 2 45.41 3.79 1.9972 1 2 2 45.47 2.54 1.9946 -2 -2 2 45.85 7.81 1.9792 -4 2 0 47.72 1.23 1.9059 -1 3 0 47.86 27.87 1.9005 3 1 2 47.87 26.69 1.9003 -4 -1 2 47.89 1.06 1.8995 -3 -1 3 48.69 2.57 1.8701 0 3 0 48.88 11.90 1.8631 -5 1 0 49.39 1.01 1.8454 5 0 0 49.49 1.18 1.8416 4 -2 1 49.99 41.61 1.8245 -1 0 4 50.84 1.31 1.7960 2 1 3 50.90 5.01 1.7941 -5 1 2 50.97 4.84 1.7916 4 -1 2 51.07 7.28 1.7884 2 2 2 51.12 7.90 1.7868 -3 -2 2 52.10 4.40 1.7556 -3 3 0 52.88 2.00 1.7314 -2 -2 3 53.94 3.84 1.6999 -5 2 0 54.45 13.09 1.6851 -1 3 2 54.54 5.63 1.6826 -2 3 2 54.56 12.03 1.6821 0 -3 2 54.65 6.02 1.6794 1 -3 2 54.91 1.12 1.6720 1 2 3 55.33 2.63 1.6603 5 1 0 55.50 1.12 1.6556 1 -1 4 56.11 4.70 1.6391 -5 2 2 56.21 4.99 1.6363 4 -2 2 56.32 3.26 1.6335 4 2 0 56.56 2.40 1.6271 2 3 0 58.21 5.05 1.5849 3 2 2 58.25 5.21 1.5840 -4 -2 2 58.83 8.54 1.5698 -4 0 4 58.87 7.69 1.5686 2 0 4 59.14 5.50 1.5621 -6 1 0 59.54 3.10 1.5527 -4 1 4 59.65 2.89 1.5501 2 -1 4 59.99 1.85 1.5420 1 3 2 60.00 3.48 1.5419 -6 1 2 60.07 3.40 1.5401 5 -1 2 60.08 1.68 1.5401 -2 -3 2 60.22 2.65 1.5368 -2 2 4 60.36 2.02 1.5335 0 -2 4 60.40 4.53 1.5326 -4 3 2 60.52 4.62 1.5298 3 -3 2 60.74 2.01 1.5248 -6 0 2 60.79 2.12 1.5238 5 0 2 61.79 3.64 1.5014 -3 2 4 61.94 3.51 1.4980 1 -2 4 62.66 1.45 1.4827 -2 -2 4 62.96 6.29 1.4762 3 3 0 63.06 2.83 1.4741 2 1 4 63.08 3.45 1.4738 -4 -1 4 63.63 3.05 1.4624 -5 3 0 64.16 4.45 1.4515 -6 2 2 64.27 4.46 1.4494 5 -2 2 65.32 1.46 1.4286 2 3 2 65.39 1.57 1.4272 -3 -3 2 65.72 1.87 1.4208 5 2 0 65.74 3.18 1.4205 -2 4 0 66.02 1.85 1.4150 6 1 0 66.35 1.19 1.4089 1 2 4 66.43 1.58 1.4073 -3 -2 4 66.69 8.90 1.4025 0 4 0 67.88 6.22 1.3808 -3 4 0 70.04 1.35 1.3435 -7 1 2 70.07 1.47 1.3429 -5 2 4 70.11 1.39 1.3422 6 -1 2 70.24 1.37 1.3400 3 -2 4 71.50 1.71 1.3195 -6 3 0 72.45 2.93 1.3046 -6 1 4 72.58 2.95 1.3026 4 -1 4 73.38 1.27 1.2903 -7 2 2 73.48 1.13 1.2887 6 -2 2 74.40 1.30 1.2751 2 4 0 76.12 2.29 1.2505 5 2 2 76.12 1.71 1.2505 6 2 0 76.14 2.11 1.2502 -6 -2 2 79.75 1.26 1.2025 5 3 0 80.58 1.41 1.1921 3 4 0 80.97 1.19 1.1874 -7 1 4 81.17 1.02 1.1850 7 -1 2 81.29 2.46 1.1836 -1 1 6 81.36 2.44 1.1827 -2 -1 6 81.97 1.53 1.1755 -8 1 0 83.89 3.69 1.1534 8 0 0 83.91 2.04 1.1532 -6 4 0 84.34 1.86 1.1483 2 3 4 84.47 2.37 1.1469 -4 -3 4 84.88 1.23 1.1424 -6 3 4 85.12 1.33 1.1398 4 -3 4 86.88 1.18 1.1212 6 2 2 86.89 1.44 1.1211 -7 -2 2 87.67 2.79 1.1131 -1 4 4 87.89 3.08 1.1109 -1 -4 4 88.75 2.50 1.1023 -4 4 4 89.01 2.34 1.0998 2 -4 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.