#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/16/1001673.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_1001673
_chemical_name_systematic
;
Thallium lead strontium iron oxide (0.5/0.5/3/2/8)
;
_chemical_formula_structural       '(Tl0.485 Pb0.485) Sr3 Fe2 O8'
_chemical_formula_sum            'Fe2 O8 Pb0.485 Sr3 Tl0.485'
_[local]_cod_chemical_formula_sum_orig 'Fe2 O8 Pb.485 Sr3 Tl.485'
_publ_section_title
;
New mixed-valent iron oxides with the 1212-type structure: Tl1-x Pbx
Sr3 Fe2 O8
;
loop_
_publ_author_name
  'Daniel, P'
  'Barbey, L'
  'Nguyen, N'
  'Ducouret, A'
  'Groult, D'
  'Raveau, B'
_journal_name_full                 'Journal of Physics and Chemistry of Solids'
_journal_coden_ASTM                JPCSAW
_journal_volume                    55
_journal_year                      1994
_journal_page_first                795
_journal_page_last                 802
_journal_issue                     9
_cell_length_a                     3.8180(4)
_cell_length_b                     3.8180(4)
_cell_length_c                     12.834(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       187.1
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 4/m m m'
_symmetry_Int_Tables_number        123
_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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Tl3+   3.000
  Pb2+   2.000
  Sr2+   2.000
  Fe4+   3.790
  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+   4 l 0.064(5) 0. 0. 0.1213  0 d
  Pb1   Pb2+   4 l 0.064(5) 0. 0. 0.1213  0 d
  Sr1   Sr2+   1 d 0.5 0.5 0.5 1.  0 d
  Sr2   Sr2+   2 h 0.5 0.5 0.1989(6) 1.  0 d
  Fe1   Fe4+   2 g 0. 0. 0.3516(9) 1.  0 d
  O1    O2-    4 n 0.389(5) 0.5 0. 0.25  0 d
  O2    O2-    2 g 0. 0. 0.1679(6) 1.  0 d
  O3    O2-    1 b 0. 0. 0.5 1.  0 d
  O4    O2-    4 i 0. 0.5 0.3342(9) 1.  0 d
_refine_ls_R_factor_all            0.067
_cod_database_code 1001673
_journal_paper_doi 10.1016/0022-3697(94)90002-7