#------------------------------------------------------------------------------
#$Date: 2014-07-11 19:04:56 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/26/2002628.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_2002628
_chemical_name_systematic          'Sodium ferro(III)titanate'
_chemical_formula_structural       'Na (Fe Ti O4)'
_chemical_formula_sum              'Fe Na O4 Ti'
_publ_section_title
;
Zur Existenz des Ca Fe2 O4-Typs von Verbindungen der Zusammensetzung Na
A3+ M4+ O4. Roentgenstrukturanalysen von Na Fe Ti O4 und Na0.7 (Fe,
Al)0.7 Ti1.3 O4
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Frerichs, D'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_volume                    199
_journal_year                      1993
_journal_page_first                L5
_journal_page_last                 L8
_cell_length_a                     9.1663(36)
_cell_length_b                     2.9624(8)
_cell_length_c                     10.7277(23)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       291.3
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Na1+   1.000
  Fe3+   3.000
  Ti4+   4.000
  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
  Na1   Na1+   4 c 0.2422(7) 0.25 0.3474(7) 1.  0 d
  Fe1   Fe3+   4 c 0.0636(3) 0.25 0.1116(3) 0.5  0 d
  Ti1   Ti4+   4 c 0.0636(3) 0.25 0.1116(3) 0.5  0 d
  Fe2   Fe3+   4 c 0.0839(3) 0.25 0.6045(3) 0.5  0 d
  Ti2   Ti4+   4 c 0.0839(3) 0.25 0.6045(3) 0.5  0 d
  O1    O2-    4 c 0.886(1) 0.25 0.517(1) 1.  0 d
  O2    O2-    4 c 0.974(1) 0.25 0.286(1) 1.  0 d
  O3    O2-    4 c 0.296(1) 0.25 0.649(1) 1.  0 d
  O4    O2-    4 c 0.076(1) 0.25 0.926(1) 1.  0 d
_refine_ls_R_factor_all            0.055
_cod_database_code 2002628
_journal_paper_doi 10.1016/0925-8388(93)90420-R