Nalivkinite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070219 Uvarova Y A, Sokolova E, Hawthorne F C, Agakhanov A A, Pautov L A The Canadian Mineralogist 46 (2008) 651-659 The crystal structure of nalivkinite, a new lithium member of the astrophyllite group Locality: Tien-Shan Mountains, northern Tajikistan CELL PARAMETERS: 5.3500 11.8900 11.6700 113.450 94.630 102.980 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Fe 0.84900 0.20530 0.47960 0.855 0.640 Ca 0.84900 0.20530 0.47960 0.035 0.640 Pb 0.84900 0.20530 0.47960 0.010 0.640 Fe 0.28040 0.06734 0.48950 1.000 0.592 Fe 0.42250 0.35177 0.48480 0.550 0.600 Mn 0.42250 0.35177 0.48480 0.450 0.600 Fe 0.00000 0.50000 0.50000 0.830 0.576 Sn 0.00000 0.50000 0.50000 0.090 0.576 Mg 0.00000 0.50000 0.50000 0.040 0.576 Zn 0.00000 0.50000 0.50000 0.040 0.576 Ti 0.07810 0.08560 0.19760 0.780 0.829 Nb 0.07810 0.08560 0.19760 0.120 0.829 Zr 0.07810 0.08560 0.19760 0.080 0.829 Ta 0.07810 0.08560 0.19760 0.020 0.829 Si 0.67670 0.27030 0.23080 0.981 0.608 Al 0.67670 0.27030 0.23080 0.019 0.608 Si 0.81440 0.54670 0.25640 0.981 0.640 Al 0.81440 0.54670 0.25640 0.019 0.640 Si 0.38020 0.67670 0.25840 0.981 0.466 Al 0.38020 0.67670 0.25840 0.019 0.466 Si 0.50490 0.93090 0.23470 0.981 0.584 Al 0.50490 0.93090 0.23470 0.019 0.584 K 0.14640 0.28600 0.99770 0.375 2.290 Li 0.14640 0.28600 0.99770 0.070 2.290 Cs 0.14640 0.28600 0.99770 0.045 2.290 Na 0.14640 0.28600 0.99770 0.010 2.290 Li 0.08700 0.17700 0.00000 0.500 2.290 Na 0.50000 0.00000 0.00000 0.780 0.584 Ca 0.50000 0.00000 0.00000 0.220 0.584 O 0.72520 0.31580 0.38400 1.000 0.584 O 0.14620 0.16000 0.37230 1.000 0.600 O 0.12610 0.38950 0.59020 1.000 0.576 O 0.29980 0.46260 0.40030 1.000 0.734 O 0.99130 0.11710 0.59170 1.000 0.734 O 0.55710 0.25540 0.58720 1.000 0.553 O 0.57300 0.01620 0.38850 1.000 0.632 O 0.07490 0.58980 0.20250 1.000 1.255 O 0.24910 0.04210 0.83030 1.000 1.784 O 0.42730 0.41310 0.79720 1.000 1.161 O 0.12660 0.80750 0.83170 1.000 1.816 O 0.26100 0.95570 0.16960 1.000 1.745 O 0.27060 0.60620 0.80330 1.000 1.421 O 0.57420 0.22110 0.80020 1.000 1.484 O 0.38200 0.18890 0.16640 1.000 1.627 F 0.00000 0.00000 0.00000 1.000 1.374 H 0.21000 0.41600 0.30900 1.000 0.884 H 0.05000 0.16700 0.68600 1.000 0.884 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 9 +/- 9 MAX. ABS. INTENSITY / VOLUME**2: 38.29442593 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.41 100.00 10.5105 0 0 1 8.45 13.33 10.4692 0 1 0 9.01 14.91 9.8107 0 -1 1 15.34 5.15 5.7760 0 -2 1 16.94 1.50 5.2346 0 2 0 20.24 5.33 4.3865 -1 -1 1 20.58 3.11 4.3149 -1 2 0 20.69 1.91 4.2928 1 -2 1 21.97 1.73 4.0449 0 2 1 23.75 1.81 3.7464 0 -2 3 23.75 1.84 3.7460 -1 2 1 24.03 1.44 3.7031 1 -2 2 25.42 20.91 3.5035 0 0 3 25.46 3.14 3.4987 1 1 1 27.27 1.53 3.2702 0 -3 3 27.44 3.88 3.2501 -1 -1 3 29.20 2.95 3.0583 -1 2 2 29.59 3.82 3.0194 1 -2 3 30.17 1.16 2.9624 0 1 3 30.25 1.03 2.9550 0 3 1 31.17 1.33 2.8693 1 -3 3 31.35 1.15 2.8535 0 -1 4 31.47 2.09 2.8431 1 1 2 31.93 1.63 2.8024 1 2 1 32.32 10.94 2.7703 1 -4 2 32.32 10.30 2.7698 -1 -3 1 33.97 9.97 2.6393 -2 1 1 34.12 7.54 2.6276 0 0 4 34.73 1.04 2.5831 -1 -2 4 34.92 13.04 2.5692 1 -4 3 34.95 13.19 2.5672 1 3 0 35.65 1.14 2.5187 -1 3 2 36.42 10.08 2.4667 -2 1 2 37.61 3.71 2.3916 -1 -3 4 37.67 3.74 2.3880 -1 4 1 39.25 2.00 2.2954 2 -1 2 39.36 3.66 2.2894 1 -4 4 39.40 3.86 2.2869 1 3 1 40.68 5.37 2.2181 -2 1 3 42.99 1.97 2.1041 -1 -3 5 43.06 2.01 2.1008 -1 4 2 44.52 3.46 2.0352 2 -1 3 45.17 2.02 2.0073 1 -4 5 45.23 1.90 2.0048 1 3 2 52.03 3.45 1.7577 1 -4 6 52.10 3.48 1.7555 1 3 3 53.03 4.20 1.7268 -2 1 5 55.52 5.71 1.6552 0 -7 3 56.28 1.12 1.6346 0 -7 2 56.93 1.43 1.6174 -1 -3 7 57.02 1.39 1.6151 -1 4 4 58.28 1.37 1.5831 2 -1 5 58.81 3.96 1.5702 -3 -2 2 58.83 3.98 1.5698 3 -5 1 59.48 1.18 1.5541 -3 -2 3 59.51 1.25 1.5533 -3 5 0 59.57 1.31 1.5519 -3 -2 1 59.58 1.25 1.5518 3 -5 2 65.14 1.42 1.4321 -1 -3 8 65.24 1.46 1.4302 -1 4 5 66.43 1.56 1.4073 2 -1 6 66.68 1.35 1.4026 -2 -6 4 66.73 1.26 1.4018 2 -8 2 68.20 1.16 1.3751 -2 -6 5 68.27 1.25 1.3738 2 -8 1 70.72 1.60 1.3322 -4 2 0 72.28 1.30 1.3072 4 -2 1 84.40 1.14 1.1477 4 -2 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.