Bakhchisaraitsevite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern for R060607 Yakubovich O V, Massa W, Liferovich R P, Pakhomovsky Y A The Canadian Mineralogist 38 (2000) 831-838 The crystal structure of bakhchisaraitsevite, [Na2(H2O)2]{(Mg4.5Fe0.5)(PO4)4(H2O)5}, a new mineral species of hydrothermal origin from the Kovdor phoscorite - carbonatite complex, Russia Locality: Kovdor phoscorite - carbonatite complex, Russia CELL PARAMETERS: 8.3400 12.9400 17.6300 90.000 101.620 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Mg -0.13637 -0.07430 0.44872 0.767 0.529 Fe -0.13637 -0.07430 0.44872 0.233 0.529 Mg 0.21678 -0.08847 0.26602 0.883 0.490 Fe 0.21678 -0.08847 0.26602 0.117 0.490 Mg 0.31471 0.17700 0.26855 0.910 0.474 Fe 0.31471 0.17700 0.26855 0.090 0.474 Mg 0.30351 -0.31843 0.25206 0.943 0.426 Fe 0.30351 -0.31843 0.25206 0.057 0.426 Mg -0.18402 -0.09404 0.24526 0.969 0.458 Fe -0.18402 -0.09404 0.24526 0.031 0.458 P 0.04373 0.07984 0.35341 1.000 0.387 P 0.03566 -0.25540 0.35853 1.000 0.403 P 0.55106 0.34764 0.36123 1.000 0.624 P -0.42473 0.00711 0.35771 1.000 0.521 Na 0.16505 0.70359 0.05837 1.000 1.745 Na -0.40446 0.14046 0.53562 1.000 2.400 O 0.02926 -0.18673 0.42911 1.000 0.805 O -0.34867 0.03660 0.44224 1.000 1.034 O 0.02394 0.04749 0.43601 1.000 0.584 O -0.28976 -0.06189 0.33479 1.000 0.813 O 0.55835 0.46566 0.37550 1.000 0.853 O 0.02633 -0.01600 0.30043 1.000 0.537 O 0.18998 -0.22723 0.32508 1.000 0.600 O 0.59606 0.29045 0.43881 1.000 1.121 O 0.67195 0.32070 0.30722 1.000 0.671 O 0.04596 -0.37083 0.38160 1.000 0.663 O -0.58065 -0.05757 0.34911 1.000 0.995 O -0.45943 0.10304 0.30425 1.000 0.616 O -0.11993 -0.23818 0.29423 1.000 0.592 O 0.37649 0.31992 0.31694 1.000 0.608 O -0.09132 0.15944 0.32326 1.000 0.592 O 0.21202 0.13008 0.35773 1.000 0.655 O 0.23229 0.04585 0.19733 1.000 0.624 H 0.29500 0.02500 0.16800 1.000 2.211 H 0.14100 0.06600 0.17000 1.000 2.211 O -0.01579 -0.13758 0.17512 1.000 0.734 H 0.01200 -0.20300 0.17800 1.000 2.053 H -0.02300 -0.11600 0.12900 1.000 2.053 O 0.45950 0.22384 0.17696 1.000 0.782 H 0.45000 0.19300 0.13300 1.000 2.842 H 0.44400 0.28800 0.16900 1.000 2.842 O 0.26955 -0.45535 0.31726 1.000 0.640 H 0.20600 -0.42800 0.34400 1.000 2.921 H 0.36100 -0.48000 0.34100 1.000 2.921 O 0.29515 0.17696 0.50720 1.000 1.295 H 0.30000 0.24200 0.51200 1.000 3.237 H 0.28800 0.16700 0.45800 1.000 3.237 O 0.58900 0.62982 0.46553 1.000 2.116 H 0.52400 0.65100 0.49400 1.000 4.658 H 0.56800 0.56800 0.44900 1.000 4.658 H 0.66500 0.60000 0.49800 1.000 4.658 O -0.04100 0.88350 0.02590 0.430 2.258 H 0.01800 0.88700 -0.01200 1.000 5.448 O 0.06970 0.89560 0.03700 0.570 2.258 H -0.13900 0.90300 0.00800 0.430 5.448 H 0.16700 0.92000 0.04700 0.570 5.448 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 11 +/- 15 MAX. ABS. INTENSITY / VOLUME**2: 7.591332591 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.54 100.00 10.3553 0 1 1 10.24 83.45 8.6343 0 0 2 10.83 1.41 8.1691 1 0 0 12.82 3.31 6.9077 1 1 0 12.97 6.32 6.8271 -1 1 1 13.34 4.36 6.6391 -1 0 2 14.60 3.63 6.0672 1 1 1 15.00 9.05 5.9070 -1 1 2 16.37 1.39 5.4145 1 0 2 17.60 5.10 5.0398 -1 2 1 17.76 7.94 4.9949 1 1 2 19.15 1.55 4.6336 -1 2 2 21.23 2.88 4.1848 0 3 1 21.25 4.76 4.1806 -1 0 4 21.72 1.57 4.0926 1 1 3 21.76 4.89 4.0845 2 0 0 21.86 4.11 4.0660 -1 2 3 22.35 3.51 3.9781 -1 1 4 23.05 5.08 3.8586 0 3 2 23.32 3.71 3.8143 1 3 0 24.37 4.54 3.6529 1 3 1 24.61 8.54 3.6170 -1 3 2 24.79 2.33 3.5911 0 2 4 24.81 10.52 3.5893 1 2 3 25.20 4.35 3.5342 1 0 4 25.37 8.73 3.5114 -1 2 4 25.42 2.80 3.5035 -2 2 1 25.81 6.40 3.4518 0 3 3 25.94 17.07 3.4345 2 0 2 26.42 1.44 3.3737 1 3 2 26.80 7.89 3.3269 -1 3 3 26.86 12.81 3.3196 -2 0 4 27.18 2.53 3.2810 2 2 1 27.57 1.47 3.2350 0 4 0 27.74 1.04 3.2154 -2 1 4 28.78 7.23 3.1016 1 2 4 29.27 4.36 3.0513 0 3 4 29.31 1.73 3.0468 0 2 5 29.41 17.60 3.0369 -1 2 5 29.44 1.03 3.0336 2 2 2 30.07 4.66 2.9719 2 1 3 30.13 11.63 2.9658 2 3 0 30.26 1.24 2.9535 -2 2 4 30.40 12.56 2.9402 -2 3 2 31.07 4.14 2.8781 0 0 6 31.14 6.35 2.8725 -2 1 5 31.34 17.76 2.8542 2 3 1 31.57 2.67 2.8336 -1 1 6 31.73 4.73 2.8201 0 4 3 31.86 9.73 2.8090 -2 3 3 32.42 3.45 2.7614 2 2 3 32.89 1.45 2.7230 3 0 0 33.09 15.97 2.7073 2 0 4 33.16 6.41 2.7019 1 2 5 33.17 1.55 2.7006 -3 1 2 33.35 5.83 2.6868 2 3 2 33.63 1.79 2.6647 3 1 0 33.83 1.38 2.6499 2 1 4 33.83 1.33 2.6494 -1 2 6 34.08 6.87 2.6307 -2 3 4 34.18 1.13 2.6233 -3 1 3 34.31 13.13 2.6136 -2 0 6 34.65 3.58 2.5888 0 4 4 35.07 1.18 2.5585 -1 4 4 35.08 1.95 2.5579 1 0 6 35.12 15.83 2.5554 -2 4 1 35.63 2.97 2.5199 -2 4 2 36.24 7.11 2.4790 0 5 2 37.14 2.47 2.4206 3 2 1 37.57 3.96 2.3941 0 3 6 38.12 5.11 2.3610 0 4 5 38.13 1.67 2.3604 0 5 3 38.19 3.16 2.3564 -1 4 5 38.72 2.17 2.3256 -3 3 2 40.65 16.33 2.2197 0 5 4 40.89 1.15 2.2072 1 1 7 41.17 4.82 2.1926 -3 3 4 41.30 1.29 2.1861 2 5 0 41.39 1.27 2.1814 -3 1 6 41.46 2.04 2.1782 -2 4 5 41.66 2.77 2.1681 -1 1 8 42.92 1.32 2.1072 -3 4 1 43.27 4.23 2.0908 3 1 4 43.36 1.77 2.0869 -3 3 5 43.39 6.15 2.0852 1 6 0 43.43 7.58 2.0837 -4 0 2 43.88 3.75 2.0633 -3 4 3 44.82 2.31 2.0224 3 3 3 45.03 1.52 2.0134 3 2 4 45.58 1.05 1.9903 1 0 8 45.88 1.23 1.9781 -4 2 1 46.28 2.88 1.9617 0 4 7 46.59 3.43 1.9496 -3 2 7 47.03 1.09 1.9321 -1 5 6 47.03 2.10 1.9321 2 4 5 47.36 1.61 1.9195 -3 4 5 47.38 1.22 1.9188 -4 2 4 47.47 1.11 1.9154 -2 6 1 47.83 1.16 1.9016 3 3 4 47.93 1.08 1.8980 0 1 9 48.13 2.44 1.8904 -2 4 7 48.64 4.03 1.8718 3 2 5 48.72 1.11 1.8689 3 4 3 49.09 1.27 1.8558 -4 2 5 49.49 1.06 1.8416 1 4 7 49.85 1.03 1.8293 0 6 5 50.27 1.01 1.8150 -3 5 4 50.38 1.01 1.8112 -3 2 8 50.50 1.53 1.8072 1 3 8 50.67 1.11 1.8015 -1 7 1 50.72 1.31 1.8001 -1 5 7 51.10 1.49 1.7875 3 1 6 51.25 1.34 1.7827 -1 3 9 51.54 1.38 1.7734 2 3 7 52.55 1.81 1.7414 4 3 2 52.65 1.04 1.7385 3 2 6 53.03 3.86 1.7269 0 0 10 54.26 2.01 1.6906 3 6 0 54.54 3.71 1.6825 -3 2 9 54.81 1.79 1.6749 -1 4 9 55.70 1.74 1.6503 0 4 9 55.87 1.59 1.6457 -3 6 4 56.03 1.31 1.6414 -5 0 4 56.78 2.47 1.6213 3 6 2 57.00 1.45 1.6158 3 2 7 57.71 1.21 1.5974 -2 3 10 57.79 2.07 1.5955 4 3 4 58.34 1.77 1.5816 4 4 3 58.75 1.17 1.5715 -1 8 2 58.99 1.99 1.5658 1 4 9 59.23 1.83 1.5599 -5 2 5 59.30 1.19 1.5585 0 1 11 59.62 1.27 1.5508 2 4 8 59.64 1.41 1.5502 5 2 1 59.69 1.82 1.5490 -4 3 8 59.88 5.22 1.5445 -3 6 6 61.34 3.76 1.5114 3 6 4 61.49 2.12 1.5079 -2 8 1 61.66 1.08 1.5043 3 2 8 61.68 1.66 1.5039 2 8 0 61.83 1.61 1.5005 -2 8 2 62.38 1.83 1.4887 2 8 1 62.64 1.01 1.4830 3 4 7 62.68 1.34 1.4822 -2 8 3 63.27 1.80 1.4698 -5 2 7 63.51 1.88 1.4648 0 8 5 63.62 1.12 1.4626 1 6 8 63.83 1.81 1.4582 -3 2 11 63.93 1.54 1.4563 5 2 3 64.46 2.12 1.4456 2 4 9 65.95 2.79 1.4164 -2 4 11 67.44 2.03 1.3886 -6 0 2 68.78 1.54 1.3649 -1 6 10 68.82 1.12 1.3642 3 3 9 71.51 2.11 1.3194 -5 6 2 75.92 1.28 1.2533 1 9 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.