#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/10/9011048.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_9011048
loop_
_publ_author_name
'Sass, R. L.'
'Scheuerman, R. F.'
_publ_section_title
;
 The crystal structure of sodium bicarbonate
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              77
_journal_page_last               81
_journal_paper_doi               10.1107/S0365110X62000158
_journal_volume                  15
_journal_year                    1962
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C H Na O3'
_chemical_name_mineral           Nahcolite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.85
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.51
_cell_length_b                   9.71
_cell_length_c                   8.05
_cell_volume                     254.651
_database_code_amcsd             0009267
_exptl_crystal_density_diffrn    2.191
_cod_original_formula_sum        'Na C O3 H'
_cod_database_code               9011048
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-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_U_iso_or_equiv
_atom_site_attached_hydrogens
_atom_site_type_symbol
Na 0.42740 0.00470 0.71450 0.01393 0 Na
C 0.20980 0.23700 0.92320 0.01140 0 C
O1 0.18960 0.36680 0.92910 0.01165 0 O
O2 0.98830 0.16290 0.79460 0.01127 0 O
O-H3 0.49580 0.17070 0.06000 0.01279 1 O
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
;
2023-05-10T18:52:54+03:00
;Derived atom types
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 0009267
