data_global _chemical_name_mineral 'Wegscheiderite' loop_ _publ_author_name 'Fernandes N G' 'Tellgren R' 'Olovsson I' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 46 _journal_year 1990 _journal_page_first 466 _journal_page_last 474 _publ_section_title ; Structure and electron density of pentasodium trihydrogentetracarbonate Note: anisotropic displacement factors from ICSD ; _database_code_amcsd 0009841 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Na5 C4 O12 H3' _cell_length_a 3.4762 _cell_length_b 10.0393 _cell_length_c 15.5969 _cell_angle_alpha 107.770 _cell_angle_beta 95.589 _cell_angle_gamma 95.028 _cell_volume 511.906 _exptl_crystal_density_diffrn 2.323 _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_U_iso_or_equiv Na1 0.78632 0.67317 0.04873 0.01898 Na2 0.81130 0.18185 0.09932 0.02000 Na3 0.18047 0.71800 0.27916 0.01813 Na4 0.42761 0.21298 0.30787 0.01853 Na5 0.77185 0.74803 0.47762 0.01780 C1 0.41972 0.47544 0.13898 0.01291 C2 0.13807 0.46837 0.37668 0.01216 C3 0.23680 0.93709 0.12978 0.01322 C4 0.75976 0.99593 0.38122 0.01149 O1 0.28749 0.55431 0.09748 0.02201 O2 0.37640 0.34347 0.10976 0.01874 O3 0.62239 0.54136 0.22131 0.01733 O4 0.94197 0.38381 0.30290 0.01703 O5 0.18035 0.60058 0.39492 0.01565 O6 0.30491 0.40970 0.43290 0.01691 O7 0.30385 0.85333 0.05650 0.01947 O8 0.30195 0.06961 0.15427 0.01728 O9 0.07345 0.87712 0.18646 0.01772 O10 0.88991 0.06120 0.32907 0.01803 O11 0.73764 0.86380 0.36291 0.01512 O12 0.64812 0.07382 0.45689 0.01705 H1 0.71500 0.46900 0.24800 0.04400 H2 0.50000 0.50000 0.50000 0.04400 H3 0.00900 0.95500 0.23900 0.04400 H4 0.50000 0.00000 0.50000 0.04400 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 Na1 0.01891 0.01870 0.01934 -0.00158 0.00078 0.00764 Na2 0.01720 0.02197 0.02590 0.00507 0.00526 0.01350 Na3 0.01655 0.01501 0.02175 0.00070 0.00112 0.00499 Na4 0.01850 0.01397 0.02127 0.00166 0.00401 0.00254 Na5 0.01834 0.01488 0.02080 0.00248 0.00392 0.00604 C1 0.01312 0.01194 0.01406 0.00170 0.00230 0.00449 C2 0.01337 0.01057 0.01264 0.00133 0.00140 0.00400 C3 0.01453 0.01227 0.01298 0.00104 0.00140 0.00400 C4 0.01250 0.00999 0.01178 0.00112 0.00211 0.00304 O1 0.02001 0.02343 0.02745 0.00374 -0.00041 0.01597 O2 0.02066 0.01189 0.02011 0.00138 -0.00056 0.00101 O3 0.02165 0.01287 0.01505 -0.00041 -0.00118 0.00270 O4 0.01924 0.01389 0.01563 -0.00142 -0.00256 0.00369 O5 0.01892 0.01045 0.01743 0.00196 0.00141 0.00442 O6 0.02342 0.01283 0.01483 0.00310 -0.00097 0.00572 O7 0.02417 0.01873 0.01442 0.00262 0.00559 0.00272 O8 0.02087 0.01223 0.01948 0.00066 0.00393 0.00609 O9 0.02498 0.01293 0.01636 0.00073 0.00698 0.00539 O10 0.02234 0.01516 0.01998 0.00218 0.00747 0.00912 O11 0.01890 0.00992 0.01616 0.00140 0.00332 0.00333 O12 0.02163 0.01273 0.01569 0.00301 0.00654 0.00139