data_global
_chemical_name_mineral 'Munirite'
loop_
_publ_author_name
'Bjornberg A'
'Hedman B'
_journal_name_full 'Acta Chemica Scandinavica'
_journal_volume A31 
_journal_year 1977
_journal_page_first 579
_journal_page_last 584
_publ_section_title
;
 The crystal structure of NaVO3*1.89H2O
 Note: one of the H atoms could not be found
;
_database_code_amcsd 0011948
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Na V O4.89 H3.78'
_cell_length_a 16.756
_cell_length_b 3.6391
_cell_length_c 8.023
_cell_angle_alpha 90
_cell_angle_beta 111.18
_cell_angle_gamma 90
_cell_volume 456.170
_exptl_crystal_density_diffrn      2.271
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+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
Na   0.09375   0.25200   0.64780   1.00000 ?
V   0.03783   0.24550   0.16781   1.00000 ?
O1   0.00071   0.25100   0.33270   1.00000 ?
O2   0.14265   0.27800   0.25400   1.00000 ?
O3   0.98668   0.24790   0.90230   1.00000 ?
Ow4   0.32282   0.25810   0.41080   1.00000 ?
O-Hw5   0.18965   0.24230   0.94910   0.89000 ?
H1   0.27200   0.19800   0.36900   1.00000   0.03546
H2   0.33300   0.20100   0.51100   1.00000   0.04813
H3   0.16700   0.36100   0.01800   0.89000   0.09879
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
Na 0.02721 0.02536 0.03374 0.00691 0.00533 -0.00110
V 0.01731 0.01000 0.00992 0.00317 0.00415 0.00041
O1 0.02721 0.01979 0.01701 -0.00230 0.01184 0.00166
O2 0.01855 0.03180 0.02750 -0.00346 0.00651 -0.00345
O3 0.04947 0.01047 0.01219 0.00086 0.00415 0.00814
Ow4 0.02226 0.04361 0.02552 -0.00288 0.00711 0.00207
O-Hw5 0.03834 0.25763 0.03402 0.03370 0.01717 0.02579