Nenadkevichite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070610 Rastsvetaeva R K, Chukanov N V, Pekov I V Doklady Akademii Nauk SSSR 357 (1997) 364-367 Crystal structure of a new mineral - titanium analog of orthorhombic nenadkevichite CELL PARAMETERS: 7.4000 14.1860 7.1330 90.000 90.000 90.000 SPACE GROUP: Pbam ATOM X Y Z OCCUPANCY ISO(B) Na 0.26360 0.25130 0.00000 0.510 2.900 Na 0.19790 0.02440 0.50000 0.500 3.600 Na 0.19200 0.00500 0.50000 0.080 7.900 Ti 0.28560 0.25900 0.50000 0.700 1.540 Nb 0.28560 0.25900 0.50000 0.300 1.540 Si 0.01030 0.38970 0.22520 1.000 1.450 O 0.01210 0.38160 0.00000 1.000 2.800 O 0.00000 0.50000 0.28380 1.000 3.700 O 0.19500 0.34540 0.30490 1.000 2.600 O 0.33230 0.16250 0.30400 1.000 2.500 O 0.01600 0.19910 0.50000 1.000 1.800 Ow 0.01600 0.16160 0.00000 0.930 7.500 Ow 0.00000 0.00000 0.27300 0.920 7.900 H 0.08000 0.00000 0.15000 1.000 3.000 H 0.03200 0.14800 0.08700 1.000 3.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 13 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 7.691407923 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.41 83.57 7.1330 0 0 1 12.48 82.39 7.0930 0 2 0 13.50 100.00 6.5610 1 1 0 17.32 1.64 5.1206 1 2 0 17.63 51.63 5.0296 0 2 1 18.37 4.93 4.8289 1 1 1 22.31 15.40 3.9846 1 3 0 24.05 1.97 3.7000 2 0 0 24.87 3.60 3.5802 2 1 0 27.15 50.43 3.2844 2 0 1 27.18 60.22 3.2805 2 2 0 27.88 9.25 3.1998 2 1 1 27.90 1.04 3.1982 1 4 0 28.00 54.70 3.1864 0 2 2 28.10 44.59 3.1756 0 4 1 28.49 41.55 3.1335 1 1 2 29.98 10.77 2.9804 2 2 1 30.64 3.24 2.9183 1 4 1 30.68 7.56 2.9140 2 3 0 33.21 3.67 2.6976 2 3 1 33.73 25.46 2.6575 1 3 2 33.84 25.21 2.6492 1 5 0 34.94 19.52 2.5678 2 0 2 35.05 24.69 2.5603 2 4 0 35.53 2.18 2.5267 2 1 2 35.70 41.15 2.5148 0 4 2 36.99 1.77 2.4302 3 1 0 37.78 1.97 2.3811 1 4 2 39.95 2.24 2.2566 2 3 2 39.99 1.93 2.2544 0 2 3 40.05 1.16 2.2515 2 5 0 41.28 4.47 2.1870 3 3 0 43.27 4.04 2.0909 3 3 1 43.51 20.18 2.0799 2 4 2 44.75 1.77 2.0250 3 4 0 45.53 1.11 1.9923 2 6 0 45.95 8.16 1.9749 0 4 3 46.06 8.84 1.9706 0 6 2 46.46 2.01 1.9546 1 7 0 47.38 2.00 1.9189 2 6 1 47.77 1.67 1.9038 2 5 2 48.28 1.10 1.8851 1 7 1 48.93 5.39 1.8615 3 5 0 49.25 11.80 1.8500 4 0 0 49.48 1.18 1.8422 2 3 3 49.70 4.61 1.8345 4 1 0 51.23 15.33 1.7832 0 0 4 51.43 2.58 1.7767 4 1 1 51.54 6.81 1.7732 0 8 0 51.66 2.91 1.7695 1 5 3 52.52 10.49 1.7423 2 4 3 52.62 15.87 1.7393 2 6 2 52.72 1.29 1.7363 4 2 1 52.94 2.46 1.7294 0 2 4 53.10 1.21 1.7247 2 7 1 53.16 1.55 1.7228 4 3 0 53.23 2.12 1.7208 1 1 4 53.95 2.27 1.6995 3 1 3 54.75 7.17 1.6765 0 6 3 54.77 1.28 1.6761 1 8 1 54.82 4.43 1.6747 4 3 1 55.70 3.04 1.6502 3 5 2 56.40 3.24 1.6313 4 1 2 57.23 2.11 1.6096 3 3 3 57.61 8.35 1.5999 4 2 2 57.67 4.27 1.5985 4 4 1 57.97 2.32 1.5908 2 7 2 58.95 4.67 1.5667 2 2 4 59.22 4.36 1.5604 2 8 1 59.55 1.20 1.5525 1 8 2 59.60 3.95 1.5513 4 3 2 60.01 1.18 1.5416 1 9 0 60.64 1.47 1.5271 2 6 3 60.91 1.15 1.5210 2 3 4 61.20 1.60 1.5143 4 5 1 61.54 1.47 1.5068 1 9 1 62.31 3.96 1.4902 4 4 2 62.82 4.13 1.4793 1 5 4 63.16 1.22 1.4720 5 1 0 63.58 9.09 1.4633 2 4 4 63.79 11.05 1.4591 2 8 2 63.89 1.24 1.4570 4 6 0 64.12 1.74 1.4524 4 1 3 64.85 1.44 1.4377 3 1 4 65.24 1.16 1.4301 4 2 3 65.57 1.22 1.4237 0 6 4 65.70 1.08 1.4213 4 5 2 66.02 1.09 1.4151 1 9 2 66.90 1.28 1.3986 0 2 5 67.09 1.19 1.3951 4 3 3 68.70 1.13 1.3663 4 7 0 69.02 2.77 1.3607 5 1 2 70.78 3.22 1.3311 2 0 5 70.96 4.26 1.3282 3 9 0 71.04 1.26 1.3269 2 8 3 71.18 5.69 1.3246 2 10 0 71.25 2.21 1.3235 0 4 5 71.58 1.45 1.3182 0 10 2 71.90 1.45 1.3132 5 3 2 71.96 1.63 1.3122 5 5 0 72.59 1.19 1.3023 2 10 1 73.55 1.10 1.2877 3 5 4 73.80 3.58 1.2839 4 0 4 74.06 2.20 1.2802 4 8 0 74.16 1.78 1.2787 4 1 4 75.63 2.32 1.2574 0 8 4 76.54 1.17 1.2447 3 9 2 80.36 1.68 1.1949 3 3 5 80.48 1.26 1.1934 6 3 0 82.22 1.16 1.1725 0 2 6 82.87 1.05 1.1649 6 4 0 83.15 1.60 1.1617 6 1 2 85.86 1.20 1.1318 2 0 6 86.41 1.16 1.1261 2 12 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.