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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008191.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_1008191
_chemical_name_systematic          'Sodium dioxoferrate(III) - $-beta'
_chemical_formula_structural       'Na Fe O2'
_chemical_formula_sum              'Fe Na O2'
_publ_section_title
;
Structure magnetique de $-beta- Fe Na O~2~ et affinement des positions
atomique
;
loop_
_publ_author_name
  'Bertaut, E F'
  'Delapalme, A'
  'Bassi, G'
_journal_name_full                 'Journal de Physique (Paris)'
_journal_coden_ASTM                JOPQAG
_journal_volume                    25
_journal_year                      1964
_journal_page_first                545
_journal_page_last                 549
_cell_length_a                     5.672
_cell_length_b                     7.136
_cell_length_c                     5.377
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       217.6
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n a 21'
_symmetry_Int_Tables_number        33
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe3+   3.000
  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
  Fe1   Fe3+   4 a 0.062 0.13 0. 1.  0 d
  Na1   Na1+   4 a 0.416 0.151 0.489 1.  0 d
  O1    O2-    4 a 0.043 0.084 0.339 1.  0 d
  O2    O2-    4 a 0.38 0.153 0.927 1.  0 d
_refine_ls_R_factor_all            0.06
_cod_database_code 1008191
_journal_paper_doi 10.1051/jphys:01964002505054500