#------------------------------------------------------------------------------
#$Date: 2010-03-31 14:32:11 +0100 (Wed, 31 Mar 2010) $
#$Revision: 1063 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001629.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_1001629
_chemical_name_systematic          'Thallium strontium iron oxide (0.97/4/2/9)'
_chemical_formula_structural       'Tl0.965 Sr4 Fe2 O9'
_chemical_formula_sum            'Fe2 O9 Sr4 Tl0.965'
_[local]_cod_chemical_formula_sum_orig 'Fe2 O9 Sr4 Tl.965'
_publ_section_title
;
Mixed valent iron oxides with the 0201-1201 intergrowth structure: (Pb1-
x Tlx) Sr4 Fe2 O9 (0<x<1)
;
loop_
_publ_author_name
  'Daniel, P'
  'Barbey, L'
  'Groult, D'
  'Nguyen, N'
  'Van Tendeloo, G'
  'Raveau, B'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    31
_journal_year                      1994
_journal_page_first                235
_journal_page_last                 244
_cell_length_a                     3.8048
_cell_length_b                     3.8048
_cell_length_c                     30.46799
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       441.1
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I 4/m m m'
_symmetry_Int_Tables_number        139
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,z'
  'x,-y,z'
  '-y,x,z'
  'y,-x,z'
  'y,x,z'
  '-y,-x,z'
  '-x,-y,-z'
  'x,y,-z'
  'x,-y,-z'
  '-x,y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '-y,-x,-z'
  'y,x,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,1/2-x,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
  '1/2-y,1/2-x,1/2-z'
  '1/2+y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Tl3+   3.000
  Sr2+   2.000
  Fe4+   3.553
  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
  Tl1   Tl3+   8 i 0.083(2) 0. 0. 0.2412  0 d
  Sr1   Sr2+   4 e 0.5 0.5 0.0829(1) 1.  0 d
  Sr2   Sr2+   4 e 0.5 0.5 0.2049(1) 1.  0 d
  Fe1   Fe4+   4 e 0. 0. 0.1490(2) 1.  0 d
  O1    O2-    8 j 0.137(2) 0. 0.5 0.25  0 d
  O2    O2-    4 e 0. 0. 0.0684(6) 1.  0 d
  O3    O2-    8 g 0.5 0. 0.1431(5) 1.  0 d
  O4    O2-    4 e 0. 0. 0.2144(6) 1.  0 d
_refine_ls_R_factor_all            0.1
_cod_database_code 1001629