data_global _chemical_name_mineral 'Sidwillite' loop_ _publ_author_name 'Krebs B' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 28 _journal_year 1972 _journal_page_first 2222 _journal_page_last 2231 _publ_section_title ; Die kristallstruktur von MoO3*2H2O ; _database_code_amcsd 0009439 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Mo O5 H4' _cell_length_a 10.476 _cell_length_b 13.822 _cell_length_c 10.606 _cell_angle_alpha 90 _cell_angle_beta 91.62 _cell_angle_gamma 90 _cell_volume 1535.127 _exptl_crystal_density_diffrn 3.115 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Mo1 0.11729 0.24968 0.14710 0.01254 Mo2 0.39389 0.25528 0.35964 0.01241 Mo3 -0.13721 0.25189 0.39802 0.01317 Mo4 0.15387 0.24499 0.61827 0.01279 O1 0.02160 0.25430 -0.02550 0.01520 O2 0.23130 0.20850 0.26610 0.01444 O3 0.26350 0.20870 0.01920 0.01532 O4 -0.02660 0.24380 0.22870 0.01760 O5 0.48120 0.26230 0.21900 0.01849 O6 0.27160 0.20940 0.51160 0.01456 O7 -0.26950 0.29580 0.26520 0.01520 O8 0.01460 0.25390 0.47790 0.01900 O9 0.15200 0.36850 0.14310 0.02090 O10 0.34230 0.37270 0.37700 0.02026 O11 -0.17230 0.13340 0.38970 0.02254 O12 0.17370 0.36620 0.62880 0.02356 O13 0.08380 0.08890 0.11070 0.01862 O14 0.41460 0.09100 0.35140 0.02014 O15 -0.08840 0.41060 0.36100 0.01773 O16 0.09200 0.08570 0.60030 0.01710 O17 0.35930 0.50110 0.12880 0.02622 O18 0.36120 0.51190 0.62430 0.03192 O19 0.14260 0.50350 0.37620 0.02394 O20 -0.13390 0.48960 0.12340 0.02622 H1 0.05300 0.04700 0.12900 0.05066 H2 0.09700 0.08200 0.03700 0.05066 H3 0.38900 0.06100 0.26700 0.05066 H4 0.47600 0.06300 0.36900 0.05066 H5 -0.02000 0.42700 0.38400 0.05066 H6 -0.11000 0.43200 0.27900 0.05066 H7 0.10300 0.06100 0.53000 0.05066 H8 0.00700 0.06700 0.63100 0.05066 H9 0.28000 0.46400 0.13400 0.05066 H10 0.33900 0.52800 0.19700 0.05066 H11 0.35300 0.54700 0.69700 0.05066 H12 0.30800 0.44900 0.63000 0.05066 H13 0.22300 0.47300 0.35600 0.05066 H14 0.12600 0.50800 0.45000 0.05066 H15 -0.13800 0.45500 0.05200 0.05066 H16 -0.18500 0.55500 0.12200 0.05066 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 Mo1 0.01217 0.01481 0.01099 -0.00015 -0.00011 -0.00007 Mo2 0.01117 0.01461 0.01162 -0.00044 -0.00056 0.00037 Mo3 0.01272 0.01510 0.01173 -0.00015 -0.00096 0.00059 Mo4 0.01161 0.01549 0.01173 -0.00037 -0.00084 0.00030 O1 0.01267 0.02139 0.00991 0.00176 -0.00135 -0.00252 O2 0.00972 0.02100 0.01048 0.00007 -0.00231 -0.00134 O3 0.01022 0.02178 0.01219 0.00022 -0.00382 -0.00059 O4 0.01289 0.02816 0.01162 0.00029 -0.00276 -0.00059 O5 0.01244 0.03087 0.01036 -0.00352 -0.00326 0.00200 O6 0.01083 0.01984 0.01219 0.00389 -0.00107 0.00126 O7 0.00950 0.02294 0.01150 0.00132 -0.00231 -0.00007 O8 0.01494 0.02923 0.01105 0.00154 -0.00017 0.00022 O9 0.01817 0.02052 0.02403 -0.00110 -0.00382 0.00045 O10 0.01878 0.02023 0.02221 -0.00117 0.00242 -0.00119 O11 0.02433 0.02304 0.02374 -0.00073 -0.00079 -0.00037 O12 0.02489 0.02284 0.02300 -0.00352 -0.00079 -0.00275 O13 0.01683 0.01781 0.02226 -0.00367 0.00129 -0.00141 O14 0.02028 0.01413 0.02767 0.00359 0.00034 -0.00186 O15 0.01644 0.01694 0.01953 -0.00433 0.00163 0.00082 O16 0.01661 0.01491 0.02101 -0.00213 -0.00292 -0.00364 O17 0.02383 0.02662 0.03069 -0.00198 0.00169 -0.00349 O18 0.02172 0.03871 0.03462 0.00103 0.00658 -0.00438 O19 0.02011 0.02507 0.02864 0.00147 -0.00337 -0.00401 O20 0.01778 0.02700 0.03411 0.00066 -0.00006 -0.00156