#------------------------------------------------------------------------------
#$Date: 2023-05-18 14:51:33 +0200 (Thu 18 de May de 2023) $
#$Revision: 283866 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/75/9007529.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_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_paper_doi               10.1107/S0567740871005454
_journal_volume                  27
_journal_year                    1971
_chemical_formula_structural     Na3AsO4(NaOH).13*12H2O
_chemical_formula_sum            'As2 H15.404 Na6.26 O32.26'
_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_formula_units_Z            2
_cell_length_a                   12.017
_cell_length_b                   12.017
_cell_length_c                   12.783
_cell_volume                     1598.658
_database_code_amcsd             0009402
_exptl_crystal_density_diffrn    1.715
_cod_original_formula_sum        'Na6.26 As2 O32.26 H15.404'
_cod_database_code               9007529
_amcsd_formula_title             Na3AsO4(NaOH).13*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 0.05569 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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na1 0.34730 -0.02010 0.02750 1.00000 Na 0
As 0.33333 0.66667 0.71260 1.00000 As 0
NaA 0.00000 0.00000 0.00000 0.26000 Na 0
O-HA 0.00000 0.00000 0.00000 0.26000 O 0
O1 0.33333 0.66667 0.58200 1.00000 O 0
O2 0.47270 0.68610 0.75680 1.00000 O 0
Wat3 0.45430 0.21070 0.04030 1.00000 O 2
Wat4 -0.00610 0.52780 0.37780 1.00000 O 2
Wat5 0.10410 0.31760 0.18170 1.00000 O 2
Wat6 0.01770 0.18720 0.91400 1.00000 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:39:47+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 0009402
