#------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011295.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_1011295
loop_
_publ_author_name
'Harper, J P'
_publ_section_title
;
Crystal structure of sodium carbonate monohydrate, Na2 C O3 H2 O
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              266
_journal_page_last               273
_journal_volume                  95
_journal_year                    1936
_chemical_compound_source        'synthetic from solution at 346 K'
_chemical_formula_structural     'Na2 (C O3) (H2 O)'
_chemical_formula_sum            'H2 Na2 O4'
_chemical_name_mineral           Thermonatrite
_chemical_name_systematic        'Sodium carbonate hydrate'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.721
_cell_length_b                   5.243
_cell_length_c                   6.44
_cell_volume                     362.0
_exptl_crystal_density_meas      2.25
_cod_database_code               1011295
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,y,1/2+z
1/2+x,-y,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
O1 O2- 4 a 0.1472 0.5417 -0.25 1. 0 d
O2 O2- 4 a 0.3386 0.4364 -0.25 1. 0 d
O3 O2- 4 a 0.2869 -0.1708 -0.25 1. 0 d
O4 O2- 4 a -0.0222 0.1111 0.0139 1. 2 d
C1 C4+ 4 a 0.2603 0.6025 -0.25 1. 0 d
Na1 Na1+ 4 a 0.1944 0.1389 -0.0417 1. 0 d
Na2 Na1+ 4 a 0.0139 -0.375 0.0417 1. 0 d
H1 H1+ 4 a 0.445 0.783 0.128 1. 0 d
H2 H1+ 4 a 0.422 0.855 -0.104 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
C4+ 4.000
Na1+ 1.000
H1+ 1.000