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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001404.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_1001404
_chemical_name_systematic
;
Thallium(III) praseodymium strontium copper oxide (.8/.6/1.6/1/5)
;
_chemical_formula_structural       'Tl0.8 Pr0.6 Sr1.6 Cu O5'
_chemical_formula_sum            'Cu O5 Pr0.6 Sr1.6 Tl0.8'
_[local]_cod_chemical_formula_sum_orig 'Cu O5 Pr.6 Sr1.6 Tl.8'
_publ_section_title
;
Tl~1-x~ Pr~x~ Sr~2-y~ Pr~y~ Cu O~5-$~-delta: First Member of the Family
Tl A~2~ Ca~m-1~ Cu~m~ O~2m+ ~(A= Ba, Sr)
;
loop_
_publ_author_name
  'Bourgault, D'
  'Martin, C'
  'Michel, C'
  'Hervieu, M'
  'Provost, J'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    78
_journal_year                      1989
_journal_page_first                326
_journal_page_last                 328
_cell_length_a                     3.741
_cell_length_b                     3.741
_cell_length_c                     8.875
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       124.2
_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
  Pr3+   3.000
  Sr2+   2.000
  Cu3+   2.600
  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+   1 b 0. 0. 0.5 0.8  0 d
  Pr1   Pr3+   1 b 0. 0. 0.5 0.2  0 d
  Sr1   Sr2+   2 h 0.5 0.5 0.205(1) 0.8  0 d
  Pr2   Pr3+   2 h 0.5 0.5 0.205(1) 0.2  0 d
  Cu1   Cu3+   1 a 0. 0. 0. 1.  0 d
  O1    O2-    2 g 0. 0. 0.259(5) 1.  0 d
  O2    O2-    1 d 0.5 0.5 0.5 1.  0 d
  O3    O2-    2 f 0.5 0. 0. 1.  0 d
_refine_ls_R_factor_all            0.07
_cod_database_code 1001404