Paravinogradovite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060834 Khomyakov A P, Kulikova I E, Sokolova E V, Hawthorne F C, Kartashov P M The Canadian Mineralogist 41 (2003) 989-1002 Paravinogradovite, (Na,_)2[(Ti,Fe)4{Si2O6}2{Si3AlO10}(OH)4]H2O, a new mineral species from the Khibina Alkaline Massif, Kola Penninsula, Russia: Description and crystal structure Locality: Khibina Alkaline Massif, Kola Penninsula, Russia CELL PARAMETERS: 5.2510 8.7160 12.9950 70.370 79.570 89.950 SPACE GROUP: P1 ATOM X Y Z OCCUPANCY ISO(B) Na -0.00440 0.45330 0.20920 0.760 1.682 Na -0.51250 -0.15990 0.20990 0.430 1.421 Na -0.52200 0.15400 -0.20200 0.160 3.790 Na -0.14400 -0.00700 -0.50690 0.180 3.948 Na -0.33800 -0.00900 -0.49490 0.200 3.948 Na 0.25000 -0.00700 -0.50400 0.150 3.948 Na 0.40300 -0.06900 -0.50530 0.190 3.948 K -0.16700 0.11900 -0.50180 0.130 3.948 Ti -0.00260 0.04863 0.19107 0.880 0.797 Fe -0.00260 0.04863 0.19107 0.120 0.797 Ti -0.01290 -0.04434 -0.19148 0.880 0.711 Fe -0.01290 -0.04434 -0.19148 0.120 0.711 Ti -0.49460 0.26018 0.19098 0.880 0.861 Fe -0.49460 0.26018 0.19098 0.120 0.861 Ti 0.48620 -0.26523 -0.18922 0.880 0.679 Fe 0.48620 -0.26523 -0.18922 0.120 0.679 Si 0.29150 0.35660 -0.03811 0.900 0.608 Al 0.29150 0.35660 -0.03811 0.100 0.608 Si -0.30670 -0.35110 0.03801 1.000 0.647 Si -0.20820 0.18830 -0.04019 1.000 0.624 Si 0.19500 -0.17670 0.03601 0.700 0.537 Be 0.19500 -0.17670 0.03601 0.300 0.537 Si 0.20620 0.33360 -0.36896 1.000 0.861 Si -0.64350 0.46110 0.37055 1.000 0.861 Si 0.70220 -0.46720 -0.36715 1.000 0.916 Si -0.14730 -0.33840 0.37178 1.000 0.640 O 0.22980 0.27590 0.10010 1.000 0.703 O -0.27270 0.12800 0.09820 1.000 0.726 O 0.18200 -0.02660 0.07960 1.000 0.987 O -0.31900 0.45080 0.08740 1.000 1.003 Oh -0.22300 0.18450 0.27030 1.000 0.711 Oh 0.28060 0.04620 0.26960 1.000 0.805 O 0.06220 0.29840 -0.08800 1.000 0.924 O 0.56330 0.29260 -0.08730 1.000 0.813 O -0.15980 -0.14030 0.28510 1.000 1.090 O -0.24390 -0.33990 0.50740 1.000 2.045 O -0.66610 0.34830 0.29220 1.000 1.208 O -0.83840 0.60440 0.34550 1.000 1.437 O -0.34980 0.53200 0.34360 1.000 1.571 Oh 0.21230 -0.18330 -0.27100 1.000 1.137 Oh -0.28480 -0.05420 -0.27270 1.000 1.113 O 0.25600 -0.13110 -0.09870 1.000 0.790 O -0.24600 -0.27070 -0.09750 1.000 0.805 O -0.18550 0.03230 -0.08370 1.000 0.916 O -0.08200 -0.29100 0.08750 1.000 0.813 O 0.31020 0.55130 -0.07780 1.000 0.845 O -0.58390 -0.29290 0.08800 1.000 1.011 O 0.15280 0.14190 -0.29230 1.000 1.382 O 0.26980 0.34090 -0.49900 1.000 1.484 O 0.65090 -0.36430 -0.28390 1.000 1.555 O 0.95770 -0.56870 -0.34440 1.000 2.835 O 0.45520 0.40750 -0.34310 1.000 2.463 Wa 0.26000 -0.16200 -0.50030 0.480 3.948 Wa -0.31600 0.12000 -0.49360 0.380 3.948 Wa 0.09200 -0.06500 -0.49220 0.310 3.948 H -0.23900 0.15100 0.34840 1.000 0.853 H 0.27600 -0.04200 0.34500 1.000 0.947 H 0.11800 -0.24300 -0.30900 1.000 1.342 H -0.36000 0.02900 -0.29800 1.000 1.342 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 7 +/- 11 MAX. ABS. INTENSITY / VOLUME**2: 11.72682846 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.36 100.00 12.0123 0 0 1 14.75 5.30 6.0061 0 0 2 15.02 29.07 5.8984 0 1 2 15.03 30.49 5.8957 0 -1 1 19.73 25.19 4.4987 1 1 1 19.75 28.11 4.4952 -1 1 0 20.38 20.35 4.3580 0 2 1 20.95 3.65 4.2402 1 1 0 20.96 3.71 4.2379 -1 1 1 21.22 6.92 4.1862 1 1 2 21.24 6.43 4.1827 1 -1 1 21.69 1.41 4.0973 0 2 2 24.96 7.73 3.5674 1 1 3 24.98 6.49 3.5649 1 -1 2 26.78 1.06 3.3289 1 2 1 26.80 1.53 3.3264 -1 2 1 26.89 4.12 3.3158 1 2 2 26.91 2.96 3.3127 -1 2 0 27.93 34.69 3.1939 0 1 4 27.94 34.80 3.1929 0 -1 3 28.70 32.61 3.1101 1 2 0 28.72 30.50 3.1085 -1 2 2 29.01 1.80 3.0784 1 2 3 29.04 1.93 3.0754 1 -2 1 32.33 11.68 2.7693 -1 -2 1 32.34 12.22 2.7686 -1 2 3 32.78 4.17 2.7322 1 2 4 32.79 2.32 2.7316 0 3 3 32.80 2.66 2.7307 0 3 0 32.81 4.37 2.7297 1 -2 2 34.16 1.81 2.6248 2 0 1 34.82 1.87 2.5767 2 0 0 35.16 16.42 2.5521 2 0 2 35.29 2.68 2.5430 1 3 2 35.32 2.26 2.5410 -1 3 1 36.02 2.90 2.4933 1 3 1 36.04 3.04 2.4919 -1 3 2 36.34 1.07 2.4723 0 -2 3 37.21 1.14 2.4164 -1 -2 2 37.21 1.69 2.4162 -1 2 4 37.72 10.99 2.3851 2 0 3 37.77 6.37 2.3819 1 2 5 37.80 6.13 2.3801 1 -2 3 40.66 1.02 2.2187 -2 0 2 40.88 3.70 2.2077 2 1 4 40.90 3.57 2.2066 2 -1 3 41.44 1.45 2.1790 0 4 2 41.88 3.55 2.1572 -1 -3 1 41.89 4.09 2.1568 -1 3 4 43.00 3.30 2.1036 -1 2 5 43.00 3.40 2.1036 -1 -2 3 45.17 3.23 2.0072 2 1 5 45.19 3.31 2.0063 2 -1 4 45.23 1.70 2.0047 1 4 3 45.27 1.25 2.0033 -1 4 1 45.36 2.65 1.9993 -2 0 3 46.42 1.14 1.9563 1 4 1 46.44 1.23 1.9555 -1 4 3 46.47 3.40 1.9541 2 0 5 46.55 3.23 1.9510 -1 -3 2 46.55 2.68 1.9510 -1 3 5 48.91 2.51 1.8624 1 4 0 48.92 2.62 1.8619 -1 4 4 49.47 1.43 1.8426 -1 1 6 49.47 1.46 1.8425 -1 -1 5 50.21 1.25 1.8169 -2 2 4 50.23 1.11 1.8163 2 3 0 50.26 1.07 1.8154 -2 3 3 52.09 4.22 1.7559 -1 3 6 52.09 3.89 1.7558 -1 -3 3 52.69 2.12 1.7371 1 3 7 52.74 2.08 1.7358 1 -3 4 53.39 3.98 1.7160 0 0 7 53.82 2.15 1.7035 0 5 4 53.83 2.42 1.7031 0 5 1 54.16 1.42 1.6934 3 1 3 54.18 1.41 1.6928 3 -1 2 55.42 2.50 1.6579 2 4 4 55.48 2.51 1.6564 -2 4 0 56.41 1.22 1.6311 2 1 7 56.43 1.43 1.6306 2 -1 6 56.72 5.39 1.6230 3 2 2 56.76 4.87 1.6220 -3 2 0 57.05 3.04 1.6144 0 4 7 57.08 3.07 1.6136 0 -4 3 57.22 2.93 1.6098 -2 0 5 58.35 2.58 1.5815 -1 3 7 58.35 2.76 1.5813 -1 -3 4 59.46 1.93 1.5545 0 5 6 59.49 1.81 1.5539 0 -5 1 62.57 2.99 1.4845 3 3 4 62.63 3.11 1.4832 3 -3 1 63.10 1.25 1.4734 -2 -4 1 63.12 1.19 1.4729 -2 4 5 64.10 2.43 1.4527 0 6 3 65.69 1.13 1.4214 2 0 8 66.00 3.65 1.4154 1 3 9 66.05 3.47 1.4146 1 -3 6 67.08 2.07 1.3953 2 5 1 67.12 2.11 1.3946 -2 5 4 68.22 1.15 1.3747 3 2 7 68.26 1.18 1.3739 3 -2 5 68.81 2.55 1.3644 -2 -1 6 68.81 2.53 1.3644 -2 1 7 69.52 1.12 1.3522 -3 -3 1 69.55 1.04 1.3516 -3 3 4 72.90 1.06 1.2976 4 1 2 72.92 1.09 1.2973 4 -1 1 73.02 1.35 1.2957 1 2 10 73.05 1.39 1.2952 1 -2 8 74.79 1.11 1.2694 2 5 8 75.24 1.01 1.2630 2 6 5 76.79 1.17 1.2412 2 6 6 76.87 1.21 1.2401 -2 6 0 79.05 1.02 1.2113 -1 7 3 83.03 1.17 1.1631 -4 0 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.