data_9007681
_chemical_name '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
 Locality: synthetic
 Note: anisotropic displacement factors from ICSD
;
_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
_symmetry_space_group_name_H-M 'P -1'
loop_
_symmetry_equiv_pos_as_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_Uiso_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