Sincosite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060523 Kang H Y, Lee W C, Wang S L Inorganic Chemistry 31 (1992) 4743-4748 Hydrothermal synthesis and structural characterization of four layered vanadyl(IV) phosphate hydrates A(VO)2(PO4)2*4H2O (A=Co,Ca,Sr,Pb) Locality: synthetic _database_code_amcsd 0012705 CELL PARAMETERS: 6.3510 6.3450 6.5760 105.840 93.510 89.820 SPACE GROUP: P1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.65020 0.90100 0.49830 1.000 1.240 V 0.34220 0.86250 0.94130 1.000 0.458 V 0.85040 0.42920 0.12180 1.000 0.466 P 0.34250 0.39780 0.03670 1.000 0.482 P 0.84300 0.89870 0.02350 1.000 0.442 O 0.38390 0.92410 0.19440 1.000 0.947 O 0.35080 0.53420 0.87750 1.000 0.790 O 0.03130 0.82790 0.88760 1.000 0.790 O 0.31420 0.15890 0.89910 1.000 0.869 O 0.64730 0.87430 0.86530 1.000 0.711 O 0.30900 0.77440 0.56080 1.000 0.947 H 0.25990 0.88970 0.55310 1.000 3.948 H 0.25170 0.65060 0.45370 1.000 3.948 O 0.83540 0.35710 -0.12990 1.000 1.342 O 0.81920 0.75600 0.17380 1.000 0.687 O 0.16320 0.46870 0.18680 1.000 0.782 O 0.54590 0.43440 0.18750 1.000 0.790 O 0.87080 0.13510 0.17200 1.000 0.774 O 0.85160 0.55970 0.50170 1.000 1.105 H 0.77240 0.46340 0.54010 1.000 3.948 H 0.97180 0.51090 0.53690 1.000 3.948 O 0.53400 0.27010 0.53420 1.000 1.263 H 0.41240 0.35350 0.62350 1.000 3.948 H 0.53880 0.32560 0.41910 1.000 3.948 O 0.00790 0.06240 0.54030 1.000 1.342 H 0.00780 0.15220 0.46070 1.000 3.948 H 0.07060 -0.03560 0.46310 1.000 3.948 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 5 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 11.47562489 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.97 9.02 6.3385 1 0 0 14.03 100.00 6.3138 0 0 1 14.51 12.87 6.1035 0 1 0 17.23 11.19 5.1471 0 -1 1 19.21 4.84 4.6205 -1 0 1 20.05 2.86 4.4279 -1 1 0 20.34 1.22 4.3658 1 1 0 20.47 24.97 4.3392 1 0 1 21.81 2.57 4.0746 -1 -1 1 22.87 13.70 3.8892 0 1 1 28.05 14.85 3.1811 0 -1 2 28.16 39.33 3.1692 2 0 0 28.27 28.28 3.1569 0 0 2 28.80 33.37 3.0994 0 -2 1 29.26 50.43 3.0517 0 2 0 30.76 34.93 2.9065 -2 0 1 30.84 9.64 2.8994 -1 0 2 32.00 6.06 2.7965 2 1 0 32.36 4.28 2.7665 1 -2 1 32.38 7.67 2.7649 -1 2 0 32.39 25.73 2.7638 2 0 1 32.47 2.65 2.7576 1 0 2 32.59 6.20 2.7472 -2 -1 1 32.75 1.06 2.7346 1 2 0 34.86 12.44 2.5735 0 -2 2 35.40 7.74 2.5355 0 1 2 36.02 3.73 2.4936 0 2 1 37.19 2.35 2.4178 -1 -2 2 37.45 3.75 2.4014 2 1 1 38.26 4.63 2.3525 1 -2 2 38.31 3.76 2.3497 -1 2 1 38.98 2.74 2.3106 -2 -1 2 38.99 4.13 2.3103 -2 0 2 40.37 8.59 2.2343 -2 -2 1 40.76 2.81 2.2140 -2 2 0 41.07 6.55 2.1979 2 -2 1 41.32 1.00 2.1850 2 -1 2 41.36 1.73 2.1829 2 2 0 41.38 4.11 2.1819 0 -1 3 41.63 1.03 2.1696 2 0 2 42.80 1.09 2.1128 3 0 0 42.98 11.49 2.1046 0 0 3 44.35 6.28 2.0426 -3 0 1 44.47 1.82 2.0373 -2 -2 2 44.50 3.51 2.0360 -1 0 3 44.53 5.32 2.0345 0 3 0 44.73 1.73 2.0260 1 -1 3 45.16 5.23 2.0077 -1 -3 1 45.22 5.66 2.0054 -3 1 0 45.34 5.54 2.0001 1 -3 1 45.46 5.78 1.9952 -2 2 1 45.64 7.97 1.9879 3 1 0 46.00 4.99 1.9732 0 -3 2 46.15 2.19 1.9668 3 0 1 46.30 6.80 1.9609 1 0 3 46.70 2.66 1.9452 -1 3 0 47.15 2.87 1.9277 2 1 2 47.19 5.38 1.9260 2 2 1 48.23 3.13 1.8869 1 -2 3 48.30 3.38 1.8844 -1 2 2 48.68 1.78 1.8705 1 -3 2 49.26 4.71 1.8497 -2 -1 3 49.52 1.54 1.8407 0 1 3 50.44 3.31 1.8091 -3 0 2 50.77 4.86 1.7983 0 3 1 52.31 1.75 1.7488 2 -1 3 52.59 2.11 1.7403 1 1 3 52.72 3.59 1.7363 -2 -2 3 53.40 2.88 1.7157 0 -3 3 53.69 6.21 1.7070 3 0 2 53.89 1.72 1.7012 2 3 0 54.15 2.09 1.6938 -2 2 2 55.39 3.42 1.6586 2 -2 3 56.02 1.39 1.6417 -3 2 1 56.05 1.85 1.6407 0 -1 4 56.08 1.08 1.6400 1 -3 3 56.29 1.68 1.6342 -2 1 3 57.12 2.35 1.6126 -1 -1 4 57.51 1.10 1.6024 3 -2 2 58.19 6.19 1.5854 0 -4 1 58.22 7.20 1.5846 4 0 0 59.00 2.76 1.5655 -3 -1 3 59.22 4.24 1.5602 -4 0 1 59.55 1.20 1.5523 2 1 3 59.66 4.25 1.5497 0 -4 2 60.07 2.28 1.5402 -3 0 3 60.33 1.72 1.5342 -2 -3 3 60.50 2.29 1.5303 0 3 2 60.69 2.48 1.5259 0 4 0 61.19 1.73 1.5147 4 0 1 61.78 2.57 1.5017 -1 3 2 61.92 2.26 1.4985 -3 -3 1 62.36 2.10 1.4891 3 -3 1 62.59 1.36 1.4841 1 2 3 63.06 1.62 1.4742 3 -1 3 63.08 1.93 1.4738 1 3 2 64.02 3.08 1.4544 0 -3 4 64.08 1.02 1.4532 -4 0 2 64.95 1.01 1.4358 0 -4 3 65.12 1.52 1.4325 -1 -3 4 65.23 2.61 1.4304 -3 1 3 65.74 1.68 1.4204 -4 -2 1 65.81 1.31 1.4191 -1 1 4 65.84 3.01 1.4185 -2 -4 1 65.91 2.17 1.4173 2 -4 1 66.05 3.32 1.4145 -4 2 0 66.66 1.47 1.4030 1 -3 4 66.74 1.59 1.4016 4 -2 1 66.75 2.35 1.4013 -2 -4 2 69.06 1.03 1.3600 -4 2 1 69.27 1.38 1.3564 2 3 2 69.71 2.78 1.3489 3 1 3 70.47 1.12 1.3362 -3 -1 4 71.08 1.20 1.3263 4 -2 2 71.31 1.01 1.3226 -2 -4 3 73.16 1.31 1.2936 2 -4 3 73.24 1.33 1.2923 -2 4 1 73.57 1.10 1.2874 -1 -2 5 73.92 1.56 1.2822 -1 3 3 74.12 1.18 1.2793 2 1 4 74.36 1.25 1.2757 -4 -2 3 74.95 1.09 1.2670 1 -1 5 75.15 1.13 1.2642 -3 3 2 75.53 1.04 1.2588 -4 3 0 75.56 1.30 1.2584 1 3 3 77.05 1.31 1.2378 -2 -1 5 78.70 1.79 1.2159 3 3 2 79.94 1.43 1.2001 1 -3 5 81.19 1.25 1.1847 2 -1 5 82.25 1.34 1.1722 3 -3 4 84.61 1.41 1.1454 -3 -1 5 84.88 1.31 1.1424 1 1 5 84.92 1.24 1.1420 4 -3 3 86.11 1.67 1.1292 -3 3 3 86.86 1.29 1.1214 -4 -4 1 88.77 1.11 1.1021 -1 3 4 89.88 1.02 1.0914 -3 -3 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.