data_global
_amcsd_formula_title 'Na3VO4(NaOH).155*12H2O'
loop_
_publ_author_name
'Tillmanns E'
'Baur W H'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 27 
_journal_year 1971
_journal_page_first 2124
_journal_page_last 2132
_publ_section_title
;
 On the crystal chemistry of salt hydrates. VII. The crystal structures of pseudo
 trisodium orthoarsenate dodecahydrate and the isomorphous phosphate and vanadate salts
;
_database_code_amcsd 0009401
_chemical_formula_sum 'Na6.31 V2 O32.31 H48.31'
_cell_length_a 12.038
_cell_length_b 12.038
_cell_length_c 12.833
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1610.525
_exptl_crystal_density_diffrn      1.676
_symmetry_space_group_name_H-M 'P -3 c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-y,-x,1/2+z'
  'y,-x+y,-z'
  '-x,-x+y,1/2-z'
  '-x+y,-x,z'
  '-x+y,y,1/2+z'
  '-x,-y,-z'
  'y,x,1/2-z'
  '-y,x-y,z'
  'x,x-y,1/2+z'
  'x-y,x,-z'
  'x-y,-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na1   0.34700  -0.02050   0.02850   1.00000
V   0.33333   0.66667   0.71460   1.00000
NaA   0.00000   0.00000   0.00000   0.31000
O-HA   0.00000   0.00000   0.00000   0.31000
O1   0.33333   0.66667   0.58390   1.00000
O2   0.47480   0.68600   0.75850   1.00000
Wat3   0.45540   0.21120   0.04140   1.00000
Wat4  -0.00700   0.52790   0.37630   1.00000
Wat5   0.10250   0.31650   0.18310   1.00000
Wat6   0.01900   0.18440   0.90690   1.00000
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 0.05825 0.04686 0.04046 0.02280 0.01261 0.00251
V 0.02026 0.02026 0.01894 0.01013 0.00000 0.00000
NaA 0.02026 0.02026 0.04680 0.01013 0.00000 0.00000
O-HA 0.02026 0.02026 0.04680 0.01013 0.00000 0.00000
O1 0.05952 0.05952 0.02278 0.02913 0.00000 0.00000
O2 0.03039 0.03799 0.03162 0.01773 -0.00122 0.00000
Wat3 0.03799 0.02406 0.04046 0.01646 -0.00759 -0.00630
Wat4 0.03546 0.03926 0.02912 0.01646 0.00122 -0.00630
Wat5 0.04179 0.04306 0.03546 0.02026 0.00251 -0.00251
Wat6 0.06205 0.09751 0.13799 0.04052 -0.01010 0.00251