#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007528.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9007528
loop_
_publ_author_name
'Tillmanns, E.'
'Baur, W. H.'
_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
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2124
_journal_page_last               2132
_journal_paper_doi               10.1107/S0567740871005454
_journal_volume                  27
_journal_year                    1971
_chemical_formula_structural     Na3VO4(NaOH).155*12H2O
_chemical_formula_sum            'H15.454 Na6.31 O32.31 V2'
_space_group_IT_number           165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   12.038
_cell_length_b                   12.038
_cell_length_c                   12.833
_cell_volume                     1610.525
_database_code_amcsd             0009401
_exptl_crystal_density_diffrn    1.607
_cod_original_formula_sum        'Na6.31 V2 O32.31 H15.454'
_cod_database_code               9007528
_amcsd_formula_title             Na3VO4(NaOH).155*12H2O
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_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
OHA 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
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