#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007527.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_9007527
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            'H15.479 Na6.335 O32.335 P2'
_chemical_name_mineral           Na3PO4(NaOH).167*12H2O
_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                   11.890
_cell_length_b                   11.890
_cell_length_c                   12.671
_cell_volume                     1551.334
_exptl_crystal_density_diffrn    1.585
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_8926'
_[local]_cod_chemical_formula_sum_orig 'Na6.335 O32.335 P2 H15.479'
_cod_original_cell_volume        1551.333
_cod_database_code               9007527
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 0.34550 -0.01990 0.02590 1.00000
NaA 0.00000 0.00000 0.00000 0.33500
O-HA 0.00000 0.00000 0.00000 0.33500
P 0.33333 0.66667 0.71610 1.00000
O1 0.33333 0.66667 0.59670 1.00000
O2 0.46120 0.68100 0.75660 1.00000
Wat3 0.46000 0.21450 0.03920 1.00000
Wat4 -0.00660 0.52510 0.37550 1.00000
Wat5 0.10830 0.32200 0.18690 1.00000
Wat6 0.02090 0.18730 0.90330 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 0.04936 0.03669 0.03668 0.01773 0.00886 0.00251
NaA 0.03035 0.03035 0.05824 0.01515 0.00000 0.00000
OHA 0.03035 0.03035 0.05824 0.01515 0.00000 0.00000
P 0.01896 0.01896 0.01513 0.01010 0.00000 0.00000
O1 0.03921 0.03921 0.02277 0.01896 0.00000 0.00000
O2 0.02530 0.02782 0.02782 0.01515 -0.00251 -0.00126
Wat3 0.03164 0.03035 0.03668 0.01515 -0.00251 -0.00377
Wat4 0.03293 0.04179 0.02660 0.01644 -0.00126 -0.00251
Wat5 0.03669 0.03798 0.04051 0.01644 0.00760 0.00000
Wat6 0.05570 0.07472 0.10257 0.02659 -0.01771 -0.00502