#------------------------------------------------------------------------------
#$Date: 2009-05-13 21:45:18 +0300 (Wed, 13 May 2009) $
#$Revision: 720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010522.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_1010522
_chemical_name_systematic          'Sodium sulfate - III'
_chemical_formula_structural       'Na2 S O4'
_chemical_formula_sum              'Na2 O4 S'
_publ_section_title                'The Crystal Structure of Sodium Sulfate III'
loop_
_publ_author_name                  'Frevel, L K'
_journal_name_full                 'Journal of Chemical Physics'
_journal_coden_ASTM                JCPSA6
_journal_volume                    8
_journal_year                      1940
_journal_page_first                290
_journal_page_last                 290
_cell_length_a                     5.59(2)
_cell_length_b                     8.93(2)
_cell_length_c                     6.98(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       348.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b n n'
_symmetry_Int_Tables_number        52
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,-z'
  '1/2-x,y,1/2-z'
  '1/2-x,1/2-y,1/2+z'
  '-x,-y,-z'
  '-x,1/2+y,z'
  '1/2+x,-y,1/2+z'
  '1/2+x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  S6+    6.000
  Na1+   1.000
  O2-   -2.000
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
  S1    S6+    4 d 0.25 0.097(1) 0.25 1.  0 d
  Na1   Na1+   4 d 0.25 0.435(10) 0.25 1.  0 d
  Na2   Na1+   4 c -0.25 0.25 0. 1.  0 d
  O1    O2-    8 e 0.030(2) 0.197(3) 0.25 1.  0 d
  O2    O2-    8 e 0.25 0. 0.072(2) 1.  0 d