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#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001581.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_1001581
_chemical_name_systematic
;
Thallium lead strontium gadolinium cerium copper oxide
(0.5/0.5/2/1.6/0.4/2/9)
;
_chemical_formula_structural       '(Tl0.5 Pb0.5) Sr2 (Gd1.6 Ce0.4) Cu2 O9'
_chemical_formula_sum            'Ce0.4 Cu2 Gd1.6 O9 Pb0.5 Sr2 Tl0.5'
_[local]_cod_chemical_formula_sum_orig 'Ce.4 Cu2 Gd1.6 O9 Pb.5 Sr2 Tl.5'
_publ_section_title
;
Structure and properties of Tl~0.5~Pb~0.5~Sr~2~Gd~2-x~Ce~x~Cu~2~O~9-d~
;
loop_
_publ_author_name
  'Vijayaraghavan, R'
  'Michel, C'
  'Maignan, A'
  'Hervieu, M'
  'Martin, C'
  'Raveau, B'
  'Rao, C N R'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    206
_journal_year                      1993
_journal_page_first                81
_journal_page_last                 89
_cell_length_a                     3.8429(1)
_cell_length_b                     3.8429(1)
_cell_length_c                     29.5096(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       435.8
_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
  Pb4+   4.000
  Sr2+   2.000
  Gd3+   3.000
  Ce4+   4.000
  Cu2+   2.050
  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 0.027(10) 0. 0. 0.125  0 d
  Pb1   Pb4+   8 i 0.027(10) 0. 0. 0.125  0 d
  Sr1   Sr2+   4 e 0. 0. 0.5878(2) 1.  0 d
  Gd1   Gd3+   4 e 0. 0. 0.7076(2) 0.8  0 d
  Ce1   Ce4+   4 e 0. 0. 0.7076(2) 0.2  0 d
  Cu1   Cu2+   4 e 0. 0. 0.1477(4) 1.  0 d
  O1    O2-    4 e 0. 0. 0.0734(12) 1.  0 d
  O2    O2-    8 g 0. 0.5 0.1484(12) 1.  0 d
  O3    O2-    4 d 0. 0.5 0.25 1.  0 d
  O4    O2-    2 b 0.5 0.5 0. 1.  0 d
_refine_ls_R_factor_all            0.058
_cod_database_code 1001581