Parakeldyshite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120048 Pekov I V, Zubkova N V, Pushcharovsky D Y, Kolitsch U, Tillmanns E Crystallography Reports 52 (2007) 1066-1071 Refined crystal structure of parakeldyshite and genetic crystal chemistry of zirconium minerals with [Si2O7] diorthogroups Locality: Alluaiv Mountain (Lovozero), Kola Peninsula, Russia _database_code_amcsd 0018674 CELL PARAMETERS: 6.6050 8.8100 5.4210 87.240 85.670 71.450 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Na 0.87690 0.09573 -0.25739 0.819 1.650 H 0.87690 0.09573 -0.25739 0.066 1.650 Na 0.82700 0.06240 -0.26820 0.085 1.650 Na 0.75900 0.00400 -0.27400 0.030 1.650 Na 0.34251 0.50132 0.23243 1.000 1.360 Zr 0.28962 0.27062 -0.22147 1.000 0.418 Si 0.64397 0.14776 0.22433 1.000 0.442 Si 0.93730 0.33444 0.31565 1.000 0.435 O 0.29140 0.03947 -0.16584 1.000 1.070 O 0.87893 0.16677 0.27825 1.000 0.827 O 0.49007 0.20905 0.46593 1.000 1.140 O 0.56307 0.25335 -0.02375 1.000 0.706 O 0.00766 0.31950 0.59858 1.000 0.751 O 0.12482 0.33736 0.11279 1.000 0.823 O 0.27715 0.51311 -0.28980 1.000 0.712 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 7 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 14.11990942 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.60 8.94 8.3496 0 1 0 14.17 1.24 6.2492 1 0 0 14.78 40.95 5.9925 1 1 0 16.40 1.19 5.4038 0 0 1 19.34 15.34 4.5903 0 1 1 19.80 5.68 4.4846 0 -1 1 20.26 8.64 4.3830 -1 1 0 21.04 45.27 4.2224 1 0 1 21.25 5.45 4.1813 1 1 1 21.28 59.61 4.1748 0 2 0 21.54 22.85 4.1248 1 2 0 22.42 100.00 3.9647 -1 0 1 25.77 14.68 3.4572 1 -1 1 26.29 1.27 3.3904 1 2 1 27.13 5.23 3.2868 2 1 0 28.08 14.99 3.1774 -1 -2 1 28.57 9.40 3.1246 2 0 0 29.24 6.08 3.0544 -1 2 0 30.73 54.61 2.9093 2 1 1 30.76 54.08 2.9063 1 3 0 32.17 18.28 2.7827 2 0 1 32.97 17.09 2.7169 -2 -1 1 33.01 15.11 2.7132 2 2 1 33.16 51.42 2.7019 0 0 2 33.52 31.86 2.6732 1 -2 1 33.65 2.18 2.6633 -2 1 0 33.89 31.38 2.6450 -1 2 1 34.20 1.56 2.6218 1 3 1 34.63 2.63 2.5901 0 1 2 35.34 2.28 2.5397 1 1 2 35.90 8.12 2.5016 -1 -3 1 35.92 4.49 2.5004 0 3 1 36.70 8.45 2.4490 0 -3 1 36.93 4.74 2.4338 2 -1 1 38.43 1.44 2.3426 2 3 1 38.59 1.48 2.3331 1 2 2 39.73 14.14 2.2686 -1 1 2 40.76 4.53 2.2136 -2 -3 1 41.03 21.34 2.1995 1 4 0 41.22 5.40 2.1900 3 1 0 41.61 9.01 2.1707 2 1 2 42.83 3.91 2.1112 2 0 2 42.89 1.13 2.1087 1 -3 1 43.35 4.61 2.0874 0 4 0 43.43 7.23 2.0837 3 1 1 43.44 7.34 2.0831 3 0 0 43.90 1.40 2.0624 2 4 0 44.48 5.20 2.0368 1 3 2 44.49 1.22 2.0363 1 -2 2 45.04 2.11 2.0127 -2 -1 2 45.07 6.44 2.0114 -1 2 2 45.27 2.80 2.0031 -1 -4 1 45.40 1.04 1.9975 3 3 0 45.67 2.22 1.9865 3 0 1 45.77 20.54 1.9824 -2 0 2 46.04 2.75 1.9714 2 4 1 46.22 7.09 1.9641 0 4 1 46.78 3.15 1.9420 2 -1 2 47.04 4.51 1.9318 -2 -2 2 47.07 1.99 1.9307 0 -4 1 47.20 11.37 1.9256 -1 -3 2 47.25 12.74 1.9238 3 3 1 47.49 1.31 1.9144 0 -3 2 47.78 3.07 1.9035 -3 0 1 48.25 13.22 1.8861 -3 1 0 48.28 1.49 1.8851 -2 -4 1 51.25 6.41 1.7825 3 4 0 51.64 2.49 1.7701 0 1 3 51.83 3.68 1.7640 1 1 3 52.03 5.97 1.7577 1 5 0 52.15 1.94 1.7539 3 2 2 52.32 3.41 1.7485 1 4 2 52.34 2.89 1.7481 1 -3 2 52.46 3.97 1.7441 -1 3 2 52.94 4.33 1.7297 2 -3 1 52.97 1.29 1.7286 2 -2 2 53.17 1.81 1.7226 -1 4 1 53.30 4.29 1.7187 1 -4 1 53.43 4.05 1.7150 2 5 0 53.64 1.35 1.7087 -2 3 1 53.84 11.43 1.7029 3 0 2 53.86 8.81 1.7022 -1 0 3 54.47 2.45 1.6846 1 -1 3 54.75 4.65 1.6766 -2 2 2 54.99 4.84 1.6699 0 5 0 55.13 1.36 1.6661 -1 -4 2 55.50 1.65 1.6557 -3 -4 1 55.71 1.12 1.6499 -1 -5 1 55.96 2.39 1.6433 -3 -1 2 56.32 5.23 1.6334 2 1 3 56.38 1.04 1.6318 0 -4 2 56.39 2.27 1.6316 4 1 0 57.16 4.43 1.6115 -1 -2 3 57.33 1.70 1.6071 4 2 1 57.33 5.95 1.6071 0 5 1 57.35 1.14 1.6066 -2 -5 1 57.40 3.97 1.6053 2 0 3 57.58 5.36 1.6008 2 2 3 57.85 6.17 1.5940 4 3 0 57.86 1.06 1.5937 4 1 1 58.18 4.21 1.5856 3 -1 2 58.24 7.57 1.5841 0 -5 1 58.66 1.87 1.5738 -3 2 1 58.77 2.49 1.5711 1 3 3 59.23 5.45 1.5600 1 -2 3 59.71 3.05 1.5486 -3 -3 2 59.94 4.61 1.5432 -1 2 3 59.95 2.89 1.5429 3 4 2 60.09 3.78 1.5397 -4 -2 1 60.33 9.28 1.5343 3 5 1 60.43 3.16 1.5320 -4 -1 1 60.48 3.57 1.5308 -2 -1 3 60.51 1.30 1.5301 0 3 3 60.64 4.96 1.5272 -2 4 0 60.65 2.52 1.5269 4 0 1 60.96 2.14 1.5199 2 -3 2 61.39 4.14 1.5103 -3 1 2 61.43 1.19 1.5093 -1 4 2 61.88 1.70 1.4995 -1 5 0 62.33 3.67 1.4897 2 5 2 62.95 1.04 1.4765 -3 -5 1 62.97 4.97 1.4760 -4 0 1 63.76 1.07 1.4596 1 6 0 64.52 2.61 1.4443 3 -2 2 64.53 2.47 1.4441 -1 -5 2 64.59 3.10 1.4430 4 1 2 64.82 4.15 1.4384 -3 -4 2 64.89 4.93 1.4370 0 5 2 65.58 1.15 1.4235 2 6 1 65.59 3.77 1.4233 4 3 2 66.06 5.02 1.4144 -2 -3 3 66.60 1.58 1.4042 2 4 3 66.85 1.31 1.3995 3 5 2 67.16 1.94 1.3938 3 3 3 67.59 2.96 1.3859 -4 1 1 67.71 2.13 1.3839 -2 -6 1 67.85 1.91 1.3813 0 4 3 68.01 2.75 1.3785 4 5 0 69.00 1.07 1.3611 4 5 1 69.29 1.02 1.3560 0 6 1 69.59 2.87 1.3509 0 0 4 70.36 2.13 1.3381 1 0 4 70.45 6.06 1.3366 2 -4 2 70.96 1.00 1.3283 0 -1 4 71.00 2.18 1.3275 -4 -3 2 71.31 2.20 1.3225 -2 4 2 71.76 3.37 1.3154 -1 5 2 72.00 1.33 1.3116 -3 -6 1 72.09 3.68 1.3101 1 2 4 72.29 1.25 1.3070 4 -2 1 72.30 1.59 1.3069 1 -5 2 73.33 1.06 1.2910 2 -3 3 73.75 1.88 1.2847 2 1 4 73.92 1.80 1.2822 5 1 1 74.11 1.07 1.2794 -4 2 1 74.33 1.70 1.2762 1 -4 3 74.35 1.96 1.2758 0 -2 4 74.62 1.46 1.2719 -2 5 1 74.88 1.71 1.2682 4 5 2 75.64 1.47 1.2572 3 -4 1 75.86 1.03 1.2541 2 7 0 76.17 2.41 1.2498 5 0 0 76.45 2.87 1.2459 -5 -3 1 76.59 2.78 1.2440 -3 4 1 76.72 1.01 1.2422 4 6 1 76.73 2.06 1.2421 -5 -1 1 76.85 1.14 1.2405 0 5 3 77.89 2.97 1.2264 3 5 3 78.98 2.09 1.2123 -2 0 4 79.21 1.23 1.2093 0 -5 3 79.48 1.99 1.2058 -2 -5 3 79.62 1.39 1.2041 -1 -7 1 79.68 1.17 1.2033 0 -3 4 79.98 1.29 1.1996 -1 -3 4 80.74 1.71 1.1902 5 5 1 81.81 1.08 1.1773 1 4 4 82.39 1.65 1.1705 -4 3 1 82.62 1.35 1.1678 3 0 4 82.91 1.26 1.1645 1 -3 4 83.00 1.57 1.1634 2 6 3 83.05 1.11 1.1629 5 0 2 83.43 1.66 1.1585 0 -7 1 84.11 3.52 1.1509 -5 -5 1 85.18 1.08 1.1392 -3 5 0 85.63 1.56 1.1343 -2 2 4 86.88 1.79 1.1212 0 -4 4 87.60 1.08 1.1138 -3 -1 4 88.19 1.36 1.1078 -5 0 2 88.45 1.58 1.1053 -5 2 0 88.72 1.05 1.1027 -4 1 3 89.43 1.33 1.0958 -4 4 0 89.49 2.26 1.0952 4 -2 3 89.58 2.21 1.0942 2 5 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.