#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001758.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_1001758
_chemical_name_systematic
;
Thallium lead strontium iron oxide (0.5/0.5/3/2/8)
;
_chemical_formula_structural       '(Tl0.5 Pb0.5) Sr3 Fe2 O8'
_chemical_formula_sum            'Fe2 O8 Pb0.5 Sr3 Tl0.5'
_[local]_cod_chemical_formula_sum_orig 'Fe2 O8 Pb.5 Sr3 Tl.5'
_publ_section_title
;
Neutron diffraction and Moessbauer spectroscopy studies of the mixed
valent Tl-1212 ferrite (Tl0.5 Pb0.5) Sr3 Fe2 O8
;
loop_
_publ_author_name
  'Nguyen, N'
  'Groult, D'
  'Caignaert, V'
  'Ducouret, A'
  'Raveau, B'
_journal_name_full                 'Physica B (152, 1988-)'
_journal_coden_ASTM                PHYBE3
_journal_volume                    228
_journal_year                      1996
_journal_page_first                251
_journal_page_last                 260
_cell_length_a                     3.81002(5)
_cell_length_b                     3.81002(5)
_cell_length_c                     12.7964(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       185.8
_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
  Pb4+   4.000
  Sr2+   2.000
  Fe3+   3.250
  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 0.0780(14) 0. 0. 0.125  0 d
  Pb1   Pb4+   1 a 0. 0. 0. 0.5  0 d
  Sr1   Sr2+   1 d 0.5 0.5 0.5 1.  0 d
  Sr2   Sr2+   2 h 0.5 0.5 0.2009(1) 1.  0 d
  Fe1   Fe3+   2 g 0. 0. 0.3500(1) 1.  0 d
  O1    O2-    4 n 0.3806(15) 0.5 0. 0.25  0 d
  O2    O2-    2 g 0. 0. 0.1629(9) 0.480(15)  0 d
  O3    O2-    2 g 0. 0. 0.1507(9) 0.520(15)  0 d
  O4    O2-    1 b 0. 0. 0.5 1.  0 d
  O5    O2-    4 i 0. 0.5 0.3359(1) 1.  0 d
_refine_ls_R_factor_all            0.036
_cod_database_code 1001758