data_global _amcsd_formula_title 'Mg3V10O28*28H2O' loop_ _publ_author_name 'Iida A' 'Ozeki T' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 60 _journal_year 2004 _journal_page_first i43 _journal_page_last i46 _publ_section_title ; Mg2Na2V10O28*20H2O and Mg3V10O28*28H2O ; _database_code_amcsd 0010330 _chemical_formula_sum 'Mg3 V10 O56 H54.684' _cell_length_a 10.4834 _cell_length_b 10.7309 _cell_length_c 21.2293 _cell_angle_alpha 90.751 _cell_angle_beta 97.866 _cell_angle_gamma 103.663 _cell_volume 2296.239 _exptl_crystal_density_diffrn 2.218 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Mg1 0.36814 0.64111 0.11116 1.00000 0.00893 Mg2 0.23696 0.85624 0.31211 1.00000 0.00920 Mg3 0.75884 0.17655 0.34686 1.00000 0.01084 V1 0.01390 0.24943 0.02307 1.00000 0.00664 V2 -0.12606 -0.14660 0.08608 1.00000 0.00743 V3 -0.24898 0.09011 0.06560 1.00000 0.00790 V4 0.01812 0.12080 0.15287 1.00000 0.00824 V5 0.14348 0.01526 0.04712 1.00000 0.00594 V6 0.34035 0.37841 0.39507 1.00000 0.00610 V7 0.42408 0.39064 0.60763 1.00000 0.00640 V8 0.17308 0.35497 0.50787 1.00000 0.00697 V9 0.36096 0.17784 0.49780 1.00000 0.00725 V10 0.60101 0.40431 0.49650 1.00000 0.00539 O1 0.06339 0.39143 -0.00221 1.00000 0.01180 O2 -0.17465 -0.29019 0.10872 1.00000 0.01400 O3 -0.39140 0.11831 0.07086 1.00000 0.01290 O4 0.07879 0.17042 0.22535 1.00000 0.01560 O5 -0.28150 0.02503 -0.02698 1.00000 0.00940 O6 0.17817 0.06983 0.12320 1.00000 0.00970 O7 -0.15061 0.14006 0.14536 1.00000 0.00960 O8 -0.15803 0.24264 0.03364 1.00000 0.00900 O9 0.07406 0.26798 0.10794 1.00000 0.00950 O10 -0.27488 -0.08202 0.08441 1.00000 0.01010 O11 -0.04116 -0.05820 0.16011 1.00000 0.00970 O12 0.16761 0.17856 0.00828 1.00000 0.00750 O13 0.04842 -0.15684 0.06161 1.00000 0.00730 O14 -0.04905 0.04609 0.04770 1.00000 0.00660 O15 0.31059 0.37189 0.31834 1.00000 0.01090 O16 0.45553 0.39772 0.68425 1.00000 0.01080 O17 0.01814 0.33846 0.51011 1.00000 0.01140 O18 0.35272 0.02545 0.49510 1.00000 0.01200 O19 0.23428 0.54803 0.50650 1.00000 0.00830 O20 0.56095 0.24272 0.49581 1.00000 0.00760 O21 0.19249 0.18854 0.50297 1.00000 0.00860 O22 0.17835 0.36437 0.41832 1.00000 0.00810 O23 0.34650 0.21115 0.41172 1.00000 0.00840 O24 0.24568 0.37590 0.59340 1.00000 0.00870 O25 0.41177 0.22076 0.58628 1.00000 0.00820 O26 0.54268 0.42214 0.40752 1.00000 0.00700 O27 0.61069 0.43407 0.58771 1.00000 0.00670 O28 0.39959 0.39754 0.50125 1.00000 0.00680 O29 0.20417 0.70626 0.13009 1.00000 0.01330 O30 0.28291 0.59050 0.01891 1.00000 0.01190 O31 0.45800 0.82080 0.08286 1.00000 0.01340 O32 0.47023 0.70467 0.20146 1.00000 0.01090 O33 0.29112 0.46667 0.14471 1.00000 0.01320 O34 0.52740 0.56597 0.08970 1.00000 0.01310 O35 0.07560 0.79128 0.24116 1.00000 0.01090 O36 0.27165 0.67493 0.30863 1.00000 0.01430 O37 0.21552 0.04021 0.31645 1.00000 0.01350 O38 0.35812 0.90049 0.24374 1.00000 0.01430 O39 0.40325 0.91515 0.38250 1.00000 0.01260 O40 0.12096 0.80419 0.38227 1.00000 0.01470 O41 0.55648 0.15355 0.34636 1.00000 0.01590 O42 0.72967 -0.02248 0.34442 1.00000 0.01580 O43 0.79438 0.17481 0.44430 1.00000 0.01450 O44 0.76817 0.37020 0.35071 1.00000 0.02070 O45 0.72756 0.16439 0.24970 1.00000 0.01680 O46 0.96004 0.19610 0.34707 1.00000 0.04210 O47 0.84110 0.67127 0.28246 1.00000 0.01430 O48 0.45585 0.35168 0.21830 1.00000 0.01450 O49 0.72061 0.85099 0.22993 1.00000 0.01420 O50 0.47564 0.11250 0.18493 1.00000 0.01580 O51 0.01521 0.53150 0.36980 1.00000 0.01960 O52 0.90891 0.46003 0.13737 1.00000 0.01960 O53 0.00594 0.98053 0.42894 1.00000 0.02030 O54 0.08233 0.46651 0.25104 1.00000 0.02090 O55A 0.42950 0.32040 0.02930 0.68500 0.01400 O55B 0.43370 0.30840 0.05930 0.31500 0.01620 O56A 0.69250 0.49340 0.19051 0.65700 0.01490 O56B 0.72290 0.44200 0.22110 0.34300 0.01590 H29A 0.16280 0.75220 0.11370 1.00000 0.02000 H29B 0.19000 0.71780 0.16420 1.00000 0.02000 H30A 0.22050 0.52380 0.01310 1.00000 0.01800 H30B 0.24320 0.63770 -0.00510 1.00000 0.01800 H31A 0.42360 0.88150 0.07030 1.00000 0.02000 H31B 0.53580 0.85300 0.08810 1.00000 0.02000 H32A 0.54260 0.74660 0.20380 1.00000 0.01600 H32B 0.47380 0.65600 0.23140 1.00000 0.01600 H33A 0.33840 0.42740 0.16810 1.00000 0.02000 H33B 0.22290 0.40830 0.13880 1.00000 0.02000 H34A 0.50300 0.49270 0.07400 1.00000 0.02000 H34B 0.54890 0.59440 0.05090 1.00000 0.02000 H35A 0.04720 0.84200 0.21680 1.00000 0.01600 H35B 0.01160 0.74940 0.25410 1.00000 0.01600 H36A 0.22180 0.60720 0.28890 1.00000 0.02100 H36B 0.30600 0.63610 0.34320 1.00000 0.02100 H37A 0.18040 0.07550 0.28800 1.00000 0.02000 H37B 0.25510 0.09360 0.34850 1.00000 0.02000 H38A 0.39460 0.97710 0.23040 1.00000 0.02100 H38B 0.38720 0.83670 0.23270 1.00000 0.02100 H39A 0.45940 0.87140 0.38810 1.00000 0.01900 H39B 0.39120 0.94120 0.42210 1.00000 0.01900 H40A 0.09040 0.86210 0.39850 1.00000 0.02200 H40B 0.08580 0.72510 0.38750 1.00000 0.02200 H41A 0.50000 0.18570 0.36130 1.00000 0.02400 H41B 0.49940 0.06740 0.35760 1.00000 0.02400 H42A 0.73490 -0.04800 0.30950 1.00000 0.02400 H42B 0.69580 -0.08030 0.36730 1.00000 0.02400 H43A 0.85520 0.24040 0.46840 1.00000 0.02200 H43B 0.73260 0.13160 0.46470 1.00000 0.02200 H44A 0.84490 0.38950 0.35100 1.00000 0.03100 H44B 0.70340 0.40010 0.37310 1.00000 0.03100 H45A 0.78180 0.17410 0.22460 1.00000 0.02500 H45B 0.65900 0.15080 0.23350 1.00000 0.02500 H46A 0.02790 0.26060 0.36810 1.00000 0.06300 H46B 0.97840 0.19520 0.31370 1.00000 0.06300 H47A 0.79850 0.60850 0.26180 1.00000 0.02200 H47B 0.82500 0.65740 0.31910 1.00000 0.02200 H48A 0.54030 0.39160 0.22030 1.00000 0.02200 H48B 0.43380 0.36310 0.25370 1.00000 0.02200 H49A 0.76110 0.88410 0.20260 1.00000 0.02100 H49B 0.77400 0.80190 0.24850 1.00000 0.02100 H50A 0.48090 0.09870 0.14650 1.00000 0.02400 H50B 0.45400 0.18650 0.19570 1.00000 0.02400 H51A 0.03600 0.52020 0.33200 1.00000 0.02900 H51B 0.07190 0.50200 0.39870 1.00000 0.02900 H52A 0.91510 0.52840 0.11730 1.00000 0.02900 H52B 0.91200 0.40460 0.11940 1.00000 0.02900 H53A 0.05820 0.06120 0.44130 1.00000 0.03000 H53B -0.07110 0.92610 0.45670 1.00000 0.03000 H54A 0.03430 0.47840 0.21600 1.00000 0.03100 H54B 0.10850 0.39540 0.24550 1.00000 0.03100 H55A 0.35290 0.28120 0.03110 0.68500 0.02100 H55B 0.47740 0.27200 0.03160 0.68500 0.02100 H56A 0.75250 0.45360 0.18590 0.65700 0.02200 H56B 0.67040 0.54170 0.16050 0.65700 0.02200 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mg1 0.00950 0.00750 0.00900 0.00200 -0.00170 0.00140 Mg2 0.00780 0.00980 0.00930 0.00170 -0.00040 0.00160 Mg3 0.01000 0.00880 0.01330 0.00070 0.00300 -0.00270 V1 0.00690 0.00442 0.00841 0.00097 0.00102 0.00095 V2 0.00825 0.00641 0.00835 0.00193 0.00315 0.00322 V3 0.00663 0.00810 0.00975 0.00250 0.00251 0.00216 V4 0.01062 0.00869 0.00560 0.00372 -0.00059 -0.00024 V5 0.00472 0.00586 0.00672 0.00114 -0.00077 0.00091 V6 0.00659 0.00563 0.00543 0.00070 -0.00008 0.00045 V7 0.00611 0.00720 0.00543 0.00099 0.00018 0.00168 V8 0.00490 0.00793 0.00744 0.00051 0.00044 0.00095 V9 0.00746 0.00472 0.00866 0.00048 -0.00036 0.00118 V10 0.00507 0.00527 0.00600 0.00177 0.00043 0.00063 O1 0.01180 0.00680 0.01720 0.00250 0.00330 0.00200 O2 0.01770 0.01020 0.01590 0.00340 0.00760 0.00520 O3 0.01000 0.01540 0.01490 0.00520 0.00350 0.00300 O4 0.02200 0.01530 0.00960 0.00840 -0.00470 -0.00280 O5 0.00700 0.01030 0.01070 0.00270 -0.00020 0.00130 O6 0.00970 0.01040 0.00850 0.00320 -0.00210 -0.00020 O7 0.01170 0.01000 0.00860 0.00420 0.00330 0.00200 O8 0.00920 0.00870 0.01000 0.00390 0.00120 0.00230 O9 0.00970 0.00720 0.01050 0.00100 -0.00060 -0.00120 O10 0.00750 0.01100 0.01260 0.00210 0.00390 0.00270 O11 0.01260 0.01050 0.00720 0.00460 0.00270 0.00260 O12 0.00570 0.00570 0.01020 -0.00020 0.00080 0.00030 O13 0.00740 0.00730 0.00710 0.00240 0.00000 0.00310 O14 0.00600 0.00680 0.00700 0.00140 0.00050 0.00140 O15 0.01220 0.01160 0.00780 0.00150 0.00010 0.00010 O16 0.01030 0.01440 0.00760 0.00300 0.00100 0.00230 O17 0.00740 0.01320 0.01300 0.00140 0.00080 0.00150 O18 0.01350 0.00640 0.01420 0.00080 -0.00130 0.00110 O19 0.00720 0.00910 0.00890 0.00310 0.00030 0.00060 O20 0.00840 0.00580 0.00850 0.00220 0.00040 0.00070 O21 0.00850 0.00610 0.01000 -0.00050 0.00050 0.00130 O22 0.00760 0.00800 0.00790 0.00100 -0.00060 0.00100 O23 0.01000 0.00520 0.00870 0.00080 -0.00100 0.00000 O24 0.00750 0.01140 0.00760 0.00220 0.00150 0.00220 O25 0.00810 0.00600 0.00970 0.00040 0.00090 0.00170 O26 0.00720 0.00810 0.00620 0.00270 0.00090 0.00030 O27 0.00720 0.00700 0.00610 0.00230 0.00040 0.00130 O28 0.00710 0.00620 0.00750 0.00210 0.00070 0.00090 O29 0.01470 0.01520 0.01170 0.00870 -0.00100 0.00150 O30 0.01260 0.00760 0.01300 0.00120 -0.00510 0.00110 O31 0.00860 0.01010 0.02020 0.00090 0.00000 0.00530 O32 0.01050 0.01300 0.00790 0.00160 -0.00150 0.00250 O33 0.00930 0.00890 0.01870 -0.00030 -0.00330 0.00420 O34 0.01200 0.01170 0.01580 0.00220 0.00410 0.00030 O35 0.00870 0.01130 0.01180 0.00170 -0.00080 0.00350 O36 0.01590 0.01100 0.01430 0.00370 -0.00480 0.00190 O37 0.01630 0.01030 0.01150 0.00340 -0.00650 -0.00050 O38 0.01570 0.00930 0.01860 0.00210 0.00690 0.00170 O39 0.00990 0.01810 0.00980 0.00490 -0.00160 0.00200 O40 0.01680 0.01140 0.01550 0.00080 0.00590 0.00250 O41 0.01090 0.02380 0.01470 0.00700 0.00380 -0.00190 O42 0.02700 0.00810 0.01090 -0.00070 0.00710 -0.00220 O43 0.01250 0.01360 0.01370 -0.00210 -0.00140 -0.00190 O44 0.02990 0.01290 0.02110 0.00430 0.01170 -0.00110 O45 0.01510 0.02730 0.01200 0.01030 0.00610 0.00320 O46 0.00940 0.06250 0.04610 -0.00680 0.00710 -0.04500 O47 0.01100 0.01680 0.01350 0.00000 0.00160 0.00030 O48 0.01460 0.01670 0.01380 0.00600 0.00400 0.00280 O49 0.01770 0.01360 0.01090 0.00070 0.00600 0.00010 O50 0.01970 0.01310 0.01390 0.00150 0.00460 -0.00050 O51 0.02060 0.01960 0.01810 0.00470 0.00120 0.00440 O52 0.02860 0.01390 0.01730 0.00700 0.00420 -0.00250 O53 0.01060 0.01580 0.03330 0.00170 0.00190 0.00230 O54 0.02110 0.01690 0.02420 0.00780 -0.00350 -0.00270 O55A 0.01070 0.01310 0.01900 0.00250 0.00300 0.00130 O56A 0.01380 0.01550 0.01460 0.00350 -0.00080 0.00400