data_1011016
_chemical_name_systematic          'Sodium hydrogen carbonate'
_chemical_name_mineral             'Nahcolite'
_chemical_compound_source          'synthetic by evaporation'
_chemical_formula_structural       'Na (H C O3)'
_chemical_formula_sum              'H Na O3'
_publ_section_title
;
The Crystal Lattice of Sodium Bicarbonate, Na H C O3
;
_publ_author_name                  'Zachariasen, W H'
_journal_name_full                 'Journal of Chemical Physics'
_journal_coden_ASTM                JCPSA6
_journal_volume                    1
_journal_year                      1933
_journal_page_first                634
_journal_page_last                 639
_cell_length_a                     7.51(4)
_cell_length_b                     9.70(4)
_cell_length_c                     3.53(3)
_cell_angle_alpha                  90
_cell_angle_beta                   93.32
_cell_angle_gamma                  90
_cell_volume                       256.7
_cell_formula_units_Z              4
_exptl_crystal_density_meas        2.21(1)
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Na1+   1.000
  C4+    4.000
  O2-   -2.000
  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
  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