#------------------------------------------------------------------------------
#$Date: 2018-01-15 11:00:33 +0100 (lun 15 de ene de 2018) $
#$Revision: 205222 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011016.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011016
loop_
_publ_author_name
'Zachariasen, W. H.'
_publ_section_title
;
The Crystal Lattice of Sodium Bicarbonate, Na H C O3
;
_journal_coden_ASTM              JCPSA6
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              634
_journal_page_last               639
_journal_paper_doi               10.1063/1.1749342
_journal_volume                  1
_journal_year                    1933
_chemical_compound_source        'synthetic by evaporation'
_chemical_formula_structural     'Na (H C O3)'
_chemical_formula_sum            'C H Na O3'
_chemical_name_mineral           Nahcolite
_chemical_name_systematic        'Sodium hydrogen carbonate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.32
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.51(4)
_cell_length_b                   9.70(4)
_cell_length_c                   3.53(3)
_cell_volume                     256.7
_exptl_crystal_density_meas      2.21(1)
_cod_original_formula_sum        'H Na O3'
_cod_database_code               1011016
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 4 e 0.278 0. 0.708 1. 0 d
C1 C4+ 4 e 0.069 0.236 0.314 1. 0 d
O1 O2- 4 e 0.069 0.367 0.314 1. 0 d
O2 O2- 4 e 0.2 0.169 0.183 1. 0 d
O3 O2- 4 e 0.939 0.169 0.444 1. 0 d
H1 H1+ 4 e 0.319 0.25 0.064 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
C4+ 4.000
O2- -2.000
H1+ 1.000
