#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001752.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_1001752
_chemical_name_systematic
;
Lead mercury strontium iron oxide (0.43/0.43/4/2/9)
;
_chemical_formula_structural       '(Pb0.5 Hg0.5)0.865 Sr4 Fe2 O9'
_chemical_formula_analytical       '(Pb0.53 Hg0.34) Sr4 Fe2 O8.58'
_chemical_formula_sum              'Fe2 Hg.4325 O9 Pb.4325 Sr4'
_publ_section_title
;
New mixed valence iron oxides (Pb, A) Sr4 Fe2 O9-d (A = Cd, Hg) with
the 0201 - 1201 intergrowth type structure
;
loop_
_publ_author_name
  'Nguyen, N'
  'Daniel, P'
  'Groult, D'
  'Raveau, B'
  'Greneche, J M'
_journal_name_full                 'Materials Chemistry and Physics'
_journal_coden_ASTM                MCHPDR
_journal_volume                    45
_journal_year                      1996
_journal_page_first                33
_journal_page_last                 38
_cell_length_a                     3.8056(1)
_cell_length_b                     3.8056(1)
_cell_length_c                     30.48199(100)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       441.5
_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
  Pb4+   4.000
  Hg2+   2.000
  Sr2+   2.000
  Fe4+   3.702
  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
  Pb1   Pb4+   2 a 0. 0. 0. 0.4325  0 d
  Hg1   Hg2+   2 a 0. 0. 0. 0.4325  0 d
  Sr1   Sr2+   4 e 0.5 0.5 0.0837(2) 1.  0 d
  Sr2   Sr2+   4 e 0.5 0.5 0.2062(2) 1.  0 d
  Fe1   Fe4+   4 e 0. 0. 0.1507(2) 1.  0 d
  O1    O2-    8 j 0.29(1) 0.5 0. 0.25  0 d
  O2    O2-    4 e 0. 0. 0.069(1) 1.  0 d
  O3    O2-    8 g 0.5 0. 0.1483(5) 1.  0 d
  O4    O2-    4 e 0. 0. 0.212(1) 1.  0 d
_refine_ls_R_factor_all            0.056