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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1005014.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_1005014
_chemical_name_systematic          'Sodium trioxonitridotungstate'
_chemical_formula_structural       'Na3 (W O3 N)'
_chemical_formula_sum              'N Na3 O3 W'
_publ_section_title
;
The synthesis and structural characterization of Na~3~WO~3~N
;
loop_
_publ_author_name
  'Elder, S H'
  'DiSalvo, F J'
  'Parise, J B'
  'Hriljac, J A'
  'Richardsen, J W, jr.'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    108
_journal_year                      1994
_journal_page_first                73
_journal_page_last                 79
_cell_length_a                     7.2481(3)
_cell_length_b                     6.2728(3)
_cell_length_c                     5.6493(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       256.9
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P m n 21'
_symmetry_Int_Tables_number        31
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,z'
  '1/2-x,-y,1/2+z'
  '1/2+x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  W6+    6.000
  Na1+   1.000
  O2-   -2.000
  N3-   -3.000
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
  W1    W6+    2 a 0. 0.828(1) 0. 1.  0 d
  Na1   Na1+   2 a 0.5 0.842(1) 0.9800(8) 1.  0 d
  Na2   Na1+   4 b 0.2456(4) 0.3326(7) 0.9758(7) 1.  0 d
  O1    O2-    2 a 0. 0.1021(3) 0.8960(7) 0.75  0 d
  N1    N3-    2 a 0. 0.1021(3) 0.8960(7) 0.25  0 d
  O2    O2-    2 a 0.5 0.1752(6) 0.8139(6) 0.75  0 d
  N2    N3-    2 a 0.5 0.1752(6) 0.8139(6) 0.25  0 d
  O3    O2-    4 b 0.2054(2) 0.6919(2) 0.8988(5) 0.75  0 d
  N3    N3-    4 b 0.2054(2) 0.6919(2) 0.8988(5) 0.25  0 d
_refine_ls_R_factor_all            0.0286