#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001367.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_1001367
_chemical_name_systematic
;
Thallium(III) dibarium calcium dicopper(II,III) oxide
;
_chemical_formula_structural       'Tl Ba2 Ca Cu2 O7'
_chemical_formula_sum              'Ba2 Ca Cu2 O7 Tl'
_publ_section_title
;
A New Member of the Thallium Superconductive Series. The "1212" Oxide
Tl Ba~2~ Ca Cu~2~ O~8-y~: Importance of Oxygen Content
;
loop_
_publ_author_name
  'Hervieu, M'
  'Maignan, A'
  'Martin, C'
  'Michel, C'
  'Provost, J'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    75
_journal_year                      1988
_journal_page_first                212
_journal_page_last                 215
_cell_length_a                     3.833
_cell_length_b                     3.833
_cell_length_c                     12.68
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       186.3
_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
  Ba2+   2.000
  Ca2+   2.000
  Cu3+   2.580
  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 d 0.5 0.5 0.5 1.  0 d
  Ba1   Ba2+   2 g 0. 0. 0.287(1) 1.  0 d
  Tl2   Tl3+   1 a 0. 0. 0. 0.1  0 d
  Ca1   Ca2+   1 a 0. 0. 0. 0.9  0 d
  Cu1   Cu3+   2 f 0.5 0.5 0.130(2) 0.95(7)  0 d
  O1    O2-    4 i 0. 0.5 0.125(6) 1.  0 d
  O2    O2-    2 h 0.5 0.5 0.323(6) 1.  0 d
  O3    O2-    1 b 0. 0. 0.5 1.  0 d
_refine_ls_R_factor_all            0.07
_cod_database_code 1001367