#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/75/9007516.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_paper_doi               10.1107/S0567740870004521
_journal_volume                  26
_journal_year                    1970
_chemical_formula_structural     Na2HPO4*7H2O
_chemical_formula_sum            'H15 Na2 O11 P'
_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_formula_units_Z            4
_cell_length_a                   9.258
_cell_length_b                   11.007
_cell_length_c                   10.437
_cell_volume                     1058.466
_database_code_amcsd             0009379
_exptl_crystal_density_diffrn    1.682
_cod_original_formula_sum        'Na2 P O11 H15'
_cod_database_code               9007516
_amcsd_formula_title             Na2HPO4*7H2O
loop_
_space_group_symop_operation_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na1 0.14040 0.10430 0.47560 Na 0
Na2 0.63380 0.10530 0.97710 Na 0
P 0.10240 0.26330 0.89550 P 0
O1 0.25640 0.25220 0.85400 O 0
O2 0.09970 0.24920 0.04030 O 0
O3 0.98990 0.18320 0.81900 O 0
O-H4 0.56130 0.09680 0.36120 O 1
Wat5 0.47590 0.25420 0.05720 O 2
Wat6 0.80410 0.25070 0.09510 O 2
Wat7 0.19440 0.25030 0.30980 O 2
Wat8 0.92120 0.02320 0.35180 O 2
Wat9 0.30630 0.98720 0.36800 O 2
Wat10 0.40820 0.03470 0.86180 O 2
Wat11 0.17810 0.00460 0.10850 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:50:49+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009379
