#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/76/9007657.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_9007657
loop_
_publ_author_name
'Choi, C. S.'
'Mighell, A. D.'
_publ_section_title
;
 Neutron diffraction study of sodium sesquicarbonate dihydrate
 Note: H3 ordered model, this is least favoured
;
_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             0009780
_exptl_crystal_density_diffrn    2.147
_cod_original_formula_sum        'Na3 C2 O8 H5'
_cod_database_code               9007657
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
Na1 0.00000 0.74786 0.25000
Na2 0.15059 0.16359 0.42612
C 0.09303 0.26524 0.10317
O1 0.15103 0.39845 0.10200
O2 0.05433 0.12980 0.98823
O3 0.07258 0.25364 0.20797
O4 0.21207 0.66563 0.35376
H1 0.19149 0.59393 0.25966
H2 0.25913 0.73060 0.36351
H3 0.00000 0.00000 0.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009780
