data_1011295
_chemical_name_systematic          'Sodium carbonate hydrate'
_chemical_name_mineral             'Thermonatrite'
_chemical_compound_source          'synthetic from solution at 346 K'
_chemical_formula_structural       'Na2 (C O3) (H2 O)'
_chemical_formula_sum              'H2 Na2 O4'
_publ_section_title
;
Crystal structure of sodium carbonate monohydrate, Na2 C O3 H2 O
;
_publ_author_name                  'Harper, J P'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    95
_journal_year                      1936
_journal_page_first                266
_journal_page_last                 273
_cell_length_a                     10.721
_cell_length_b                     5.243
_cell_length_c                     6.44
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       362.0
_cell_formula_units_Z              4
_exptl_crystal_density_meas        2.25
_symmetry_space_group_name_H-M     'P c a 21'
_symmetry_Int_Tables_number        29
_symmetry_cell_setting             orthorhombic
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_type_symbol
_atom_type_oxidation_number
  O2-   -2.000
  C4+    4.000
  Na1+   1.000
  H1+    1.000
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