#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007529.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9007529
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_volume                  27
_journal_year                    1971
_chemical_formula_sum            'Na6.26 As2 O32.26 H15.829'
_chemical_name_mineral           Na3AsO4(NaOH).13*12H2O
_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                   12.017
_cell_length_b                   12.017
_cell_length_c                   12.783
_cell_volume                     1598.658
loop_
_symmetry_equiv_pos_as_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 0.34730 -0.02010 0.02750 1.00000
As 0.33333 0.66667 0.71260 1.00000
NaA 0.00000 0.00000 0.00000 0.26000
O-HA 0.00000 0.00000 0.00000 0.26000
O1 0.33333 0.66667 0.58200 1.00000
O2 0.47270 0.68610 0.75680 1.00000
Wat3 0.45430 0.21070 0.04030 1.00000
Wat4 -0.00610 0.52780 0.37780 1.00000
Wat5 0.10410 0.31760 0.18170 1.00000
Wat6 0.01770 0.18720 0.91400 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 0.05569 0.04175 0.03667 0.02025 0.01011 0.00000
As 0.02151 0.02151 0.01772 0.01075 0.00000 0.00000
NaA 0.04560 0.04560 0.09238 0.02277 0.00000 0.00000
OHA 0.04560 0.04560 0.09238 0.02277 0.00000 0.00000
O1 0.04175 0.04175 0.02152 0.02085 0.00000 0.00000
O2 0.03166 0.02908 0.03667 0.01772 0.00121 0.00000
Wat3 0.03923 0.03040 0.03667 0.01772 -0.00249 -0.00249
Wat4 0.03418 0.04812 0.02533 0.01646 0.00121 -0.00121
Wat5 0.04302 0.04049 0.04048 0.01772 0.00249 -0.00121
Wat6 0.08609 0.10634 0.15828 0.04812 -0.03040 -0.01516