#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007516.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_9007516
loop_
_publ_author_name
'Baur, W. H.'
'Khan, A. A.'
_publ_section_title
;
 On the crystal chemistry of salt hydrates. VI. The crystal structures of disodium
 hydrogen orthoarsenate heptahydrate and of disodium hydrogen orthophosphate heptahydrate
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1584
_journal_page_last               1596
_journal_volume                  26
_journal_year                    1970
_chemical_formula_sum            'H15 Na2 O11 P'
_chemical_name_mineral           Na2HPO4*7H2O
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.61
_cell_angle_gamma                90
_cell_length_a                   9.258
_cell_length_b                   11.007
_cell_length_c                   10.437
_cell_volume                     1058.466
_exptl_crystal_density_diffrn    1.682
_[local]_cod_chemical_formula_sum_orig 'Na2 P O11 H15'
_cod_database_code               9007516
_amcsd_database_code             AMCSD#0009308
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-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 0.03066 0.02523 0.03389 -0.00247 0.01096 -0.00122
Na2 0.02821 0.03026 0.02542 0.00000 0.00606 0.00243
P 0.01471 0.01762 0.01448 0.00123 0.00000 0.00243
O1 0.01596 0.03529 0.02416 -0.00370 0.00485 -0.00122
O2 0.03066 0.03278 0.01815 0.00493 0.00364 0.00243
O3 0.02331 0.03910 0.02782 -0.00493 -0.00242 0.00122
OH4 0.03436 0.03155 0.02782 -0.00745 0.01096 -0.00863
Wat5 0.02576 0.03278 0.02902 0.00123 0.00242 0.00000
Wat6 0.02946 0.04290 0.02782 -0.00123 0.00485 0.00243
Wat7 0.03312 0.03529 0.02175 0.00370 0.00000 0.00492
Wat8 0.03191 0.04922 0.03263 -0.00247 0.00242 -0.00122
Wat9 0.02576 0.03278 0.02416 0.00370 0.00000 -0.00243
Wat10 0.04051 0.03155 0.02782 -0.00123 -0.00364 0.00492
Wat11 0.03681 0.03406 0.02662 0.00622 0.00727 -0.00122
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1 0.14040 0.10430 0.47560
Na2 0.63380 0.10530 0.97710
P 0.10240 0.26330 0.89550
O1 0.25640 0.25220 0.85400
O2 0.09970 0.24920 0.04030
O3 0.98990 0.18320 0.81900
O-H4 0.56130 0.09680 0.36120
Wat5 0.47590 0.25420 0.05720
Wat6 0.80410 0.25070 0.09510
Wat7 0.19440 0.25030 0.30980
Wat8 0.92120 0.02320 0.35180
Wat9 0.30630 0.98720 0.36800
Wat10 0.40820 0.03470 0.86180
Wat11 0.17810 0.00460 0.10850