data_global _chemical_name_mineral 'Lasalite' 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 0010329 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Mg Na V5 O24 H20' _cell_length_a 23.8384 _cell_length_b 11.0248 _cell_length_c 16.9332 _cell_angle_alpha 90 _cell_angle_beta 118.005 _cell_angle_gamma 90 _cell_volume 3929.177 _exptl_crystal_density_diffrn 2.387 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Mg 0.11263 0.09300 0.59027 0.00735 Na 0.19887 0.67605 0.53862 0.01792 V1 0.07189 0.21033 0.28313 0.00579 V2 0.07332 0.61761 0.28607 0.00558 V3 0.13346 0.41597 0.21885 0.00599 V4 0.15583 0.41074 0.41296 0.00636 V5 0.01151 0.41638 0.35293 0.00489 O1 0.07166 0.06513 0.28211 0.01040 O2 0.07392 0.76400 0.28697 0.00940 O3 0.17340 0.41393 0.16419 0.00970 O4 0.21439 0.41404 0.51254 0.01110 O5 0.04407 0.41401 0.11155 0.00740 O6 0.08335 0.41632 0.44589 0.00700 O7 0.19249 0.41349 0.33890 0.00760 O8 0.11699 0.24886 0.22362 0.00740 O9 0.13695 0.24692 0.39493 0.00750 O10 0.11717 0.57965 0.22367 0.00750 O11 0.13780 0.58033 0.39391 0.00760 O12 0.00939 0.24470 0.32797 0.00650 O13 0.00925 0.58639 0.32791 0.00610 O14 0.06284 0.41564 0.27887 0.00600 O15 0.11310 -0.09275 0.59606 0.01110 O16 0.04096 0.09098 0.46271 0.01120 O17 0.17754 0.08550 0.53848 0.00940 O18 0.17799 0.08937 0.72108 0.01300 O19 0.03705 0.10426 0.62451 0.01050 O20 0.11855 0.27880 0.59552 0.01270 O21 0.19082 0.85630 0.45240 0.01810 O22 0.26327 0.78830 0.66768 0.01480 O23 0.23146 0.12755 0.29653 0.01340 O24 0.05511 0.72088 0.47750 0.01860 H15A 0.11370 -0.12700 0.63250 0.02100 H15B 0.09960 -0.13200 0.55710 0.01900 H16A 0.03210 0.13200 0.43000 0.03600 H16B 0.01970 0.03800 0.43940 0.02300 H17A 0.17320 0.12800 0.50010 0.00900 H17B 0.20980 0.08700 0.57200 0.03200 H18A 0.19410 0.03100 0.74210 0.02100 H18B 0.19130 0.14000 0.74750 0.02400 H19A 0.04470 0.10600 0.67150 0.02000 H19B 0.01580 0.15400 0.60360 0.02100 H20A 0.10910 0.31500 0.55900 0.01600 H20B 0.11900 0.31100 0.63300 0.03200 H21A 0.18700 0.91300 0.47100 0.04800 H21B 0.15970 0.86100 0.40500 0.03600 H22A 0.25290 0.81000 0.69700 0.03600 H22B 0.29060 0.83000 0.67210 0.02500 H23A 0.20550 0.16000 0.29340 0.02000 H23B 0.25550 0.14100 0.34900 0.03800 H24A 0.04440 0.68700 0.43500 0.04200 H24B 0.04720 0.69200 0.50600 0.01500 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 Mg 0.00820 0.00690 0.00640 -0.00050 0.00300 0.00030 Na 0.02570 0.01510 0.00960 -0.00900 0.00560 -0.00370 V1 0.00634 0.00436 0.00689 0.00063 0.00328 0.00035 V2 0.00648 0.00398 0.00618 -0.00068 0.00290 -0.00018 V3 0.00583 0.00621 0.00645 -0.00001 0.00330 0.00013 V4 0.00517 0.00764 0.00530 -0.00022 0.00166 0.00039 V5 0.00573 0.00466 0.00435 -0.00004 0.00243 0.00021 O1 0.01140 0.00680 0.01350 0.00140 0.00610 0.00100 O2 0.01160 0.00660 0.01070 -0.00120 0.00570 0.00020 O3 0.00890 0.01150 0.01050 -0.00010 0.00610 0.00040 O4 0.00840 0.01510 0.00770 -0.00080 0.00210 0.00080 O5 0.00780 0.00770 0.00710 -0.00010 0.00380 -0.00020 O6 0.00710 0.00810 0.00500 0.00060 0.00220 0.00080 O7 0.00720 0.00830 0.00700 0.00050 0.00300 0.00120 O8 0.00860 0.00590 0.00840 0.00050 0.00450 0.00030 O9 0.00730 0.00670 0.00760 0.00110 0.00280 0.00130 O10 0.00860 0.00660 0.00820 -0.00100 0.00480 -0.00020 O11 0.00720 0.00730 0.00710 -0.00080 0.00240 -0.00020 O12 0.00740 0.00550 0.00640 -0.00030 0.00310 0.00040 O13 0.00720 0.00530 0.00550 0.00040 0.00270 0.00040 O14 0.00720 0.00500 0.00570 0.00020 0.00280 0.00050 O15 0.01700 0.00770 0.00780 -0.00310 0.00530 0.00020 O16 0.01170 0.01000 0.00760 -0.00280 0.00100 0.00300 O17 0.00710 0.01190 0.00890 -0.00060 0.00360 0.00250 O18 0.01520 0.00820 0.00850 -0.00050 -0.00020 -0.00030 O19 0.01150 0.01270 0.00690 -0.00010 0.00400 -0.00020 O20 0.02460 0.00740 0.00770 0.00190 0.00890 0.00080 O21 0.01970 0.01390 0.01560 0.00000 0.00410 -0.00490 O22 0.01260 0.01360 0.01860 -0.00330 0.00760 -0.00180 O23 0.01150 0.01270 0.01110 0.00460 0.00120 -0.00060 O24 0.03810 0.01130 0.01080 -0.00900 0.01520 -0.00420