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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/76/9007656.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_9007656
loop_
_publ_author_name
'Choi, C. S.'
'Mighell, A. D.'
_publ_section_title
;
 Neutron diffraction study of sodium sesquicarbonate dihydrate
 Note: H3 disordered model, this is the prefered model
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2874
_journal_page_last               2876
_journal_paper_doi               10.1107/S0567740882010164
_journal_volume                  38
_journal_year                    1982
_chemical_formula_sum            'C2 H5 Na3 O8'
_chemical_name_mineral           Trona
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.48
_cell_angle_gamma                90
_cell_length_a                   20.36
_cell_length_b                   3.48
_cell_length_c                   10.29
_cell_formula_units_Z            4
_cell_volume                     699.124
_database_code_amcsd             0009779
_exptl_crystal_density_diffrn    2.147
_cod_original_formula_sum        'Na3 C2 O8 H5'
_cod_database_code               9007656
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Na1 0.00000 0.74786 0.25000 1.00000 ?
Na2 0.15059 0.16359 0.42612 1.00000 ?
C 0.09303 0.26524 0.10317 1.00000 ?
O1 0.15103 0.39845 0.10200 1.00000 ?
O2 0.05433 0.12980 0.98823 1.00000 ?
O3 0.07258 0.25364 0.20797 1.00000 ?
O4 0.21207 0.66563 0.35376 1.00000 ?
H1 0.19149 0.59393 0.25966 1.00000 ?
H2 0.25913 0.73060 0.36351 1.00000 ?
H3 0.00480 0.01210 0.00060 0.50000 0.02584
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009779
