#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001512.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_1001512
_chemical_name_systematic
;
Sodium iron(III) titanium antimony(V) oxide (.9/1.2/.5/.3/4)
;
_chemical_formula_structural       'Na0.875 (Fe1.175 Ti0.525 Sb0.3) O4'
_chemical_formula_sum            'Fe1.175 Na0.875 O4 Sb0.3 Ti0.525'
_[local]_cod_chemical_formula_sum_orig 'Fe1.175 Na.875 O4 Sb.3 Ti.525'
_publ_section_title
;
The defect solution
Na~7/8~(Fe^III^~7/8+x~Ti^IV^~9/8$~/2~x~Sb^V^~x~)O~4~(0<x<0.333):
Evidence of Na^I^ mobility in the tunnels of a quadruple rutile-chain
structure
;
loop_
_publ_author_name
  'Archaimbault, F'
  'Choisnet, J'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    90
_journal_year                      1991
_journal_page_first                216
_journal_page_last                 227
_cell_length_a                     9.35
_cell_length_b                     11.382
_cell_length_c                     2.993
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       318.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n a m'
_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,-y,1/2+z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,y,1/2-z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Na1+   1.000
  Fe3+   3.000
  Ti4+   4.000
  Sb5+   5.000
  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 0.398(3) 0.1018(1) 0.75 0.875  0 d
  Fe1   Fe3+   4 c 0.0227(1) 0.1203(1) 0.25 0.524  0 d
  Ti1   Ti4+   4 c 0.0227(1) 0.1203(1) 0.25 0.411  0 d
  Sb1   Sb5+   4 c 0.0227(1) 0.1203(1) 0.25 0.065  0 d
  Fe2   Fe3+   4 c 0.2341(1) 0.3406(1) 0.75 0.651  0 d
  Ti2   Ti4+   4 c 0.2341(1) 0.3406(1) 0.75 0.114  0 d
  Sb2   Sb5+   4 c 0.2341(1) 0.3406(1) 0.75 0.235  0 d
  O1    O2-    4 c 0.124(2) 0.188(1) 0.75 1.  0 d
  O2    O2-    4 c 0.121(1) 0.406(2) 0.25 1.  0 d
  O3    O2-    4 c 0.355(3) 0.267(2) 0.25 1.  0 d
  O4    O2-    4 c 0.389(1) 0.460(2) 0.75 1.  0 d
_refine_ls_R_factor_all            0.068
_cod_database_code 1001512