#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001373.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_1001373
_chemical_name_systematic
;
Barium calcium copper(II,III) thallium oxide (2/2/4/.93/8.84)
;
_chemical_formula_structural       'Tl0.93 Ba2 Ca2 Cu3 O8.84'
_chemical_formula_sum            'Ba2 Ca2 Cu3 O8.84 Tl0.93'
_[local]_cod_chemical_formula_sum_orig 'Ba2 Ca2 Cu3 O8.84 Tl.93'
_publ_section_title
;
Tl Ba~2-x~ Ca~2+x~ Cu~3~ O~10-y~ : un supraconducteur a 120 K, nouveau
terme d'une grande famille d'intercroissances de couches multiples
types chlorure de sodium et de couches multiples de type perovskite
deficitaires en oxygene
;
loop_
_publ_author_name
  'Martin, C'
  'Michel, C'
  'Maignan, A'
  'Hervieu, M'
  'Raveau, B'
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_coden_ASTM                CHDCAQ
_journal_volume                    307
_journal_year                      1988
_journal_page_first                27
_journal_page_last                 32
_cell_length_a                     3.844
_cell_length_b                     3.844
_cell_length_c                     15.88
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       234.6
_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
  Tl1+   1.000
  Ba2+   2.000
  Ca2+   2.000
  Cu3+   2.920
  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   Tl1+   1 b 0. 0. 0.5 0.93(2)  0 d
  Ba1   Ba2+   2 h 0.5 0.5 0.3259(5) 1.00(2)  0 d
  Ca1   Ca2+   2 h 0.5 0.5 0.092(1) 1.00(2)  0 d
  Cu1   Cu3+   1 a 0. 0. 0. 1.  0 d
  Cu2   Cu3+   2 g 0. 0. 0.1934(7) 1.  0 d
  O1    O2-    2 f 0. 0.5 0. 1.00(2)  0 d
  O2    O2-    2 g 0. 0. 0.10(1) 0.32(5)  0 d
  O3    O2-    4 i 0. 0.5 0.204(3) 0.80(6)  0 d
  O4    O2-    2 g 0. 0. 0.328(2) 1.  0 d
  O5    O2-    1 d 0.5 0.5 0.5 1.  0 d
_refine_ls_R_factor_all            0.08