#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1006076.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_1006076
_chemical_name_systematic
;
Thallium barium calcium copper oxide (2/2/2/3/10)
;
_chemical_formula_structural
;
(Tl1.72 Cu0.276) Ba2 (Ca1.856 Tl0.144) Cu3 O10
;
_chemical_formula_sum              'Ba2 Ca1.856 Cu3.276 O10 Tl1.864'
_publ_section_title
;
Cation distribution and composition of the Tl-2223 superconductor from
combined powder neutron and resonant X-ray diffraction
;
loop_
_publ_author_name
  'Sinclair, D C'
  'Aranda, M A G'
  'Attfield, P'
  'Rodriguez-Carvajal, J'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    225
_journal_year                      1994
_journal_page_first                307
_journal_page_last                 316
_cell_length_a                     3.85174(4)
_cell_length_b                     3.85174(4)
_cell_length_c                     35.65889(40)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       529.0
_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
  Cu2+   2.044
  Ba2+   2.000
  Ca2+   2.000
  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+  16 m 0.5276(6) 0.5276(6) 0.22079(4) 0.215(1)  0 d
  Cu1   Cu2+   4 e 0.5 0.5 0.2145(8) 0.138  0 d
  Ba1   Ba2+   4 e 0. 0. 0.14530(2) 1.  0 d
  Ca1   Ca2+   4 e 0. 0. 0.04677(6) 0.928(1)  0 d
  Tl2   Tl3+   4 e 0. 0. 0.04677(5) 0.072(1)  0 d
  Cu2   Cu2+   2 b 0.5 0.5 0. 1.  0 d
  Cu3   Cu2+   4 e 0.5 0.5 0.08879(5) 1.  0 d
  O1    O2-    4 c 0.5 0. 0. 1.  0 d
  O2    O2-    8 g 0.5 0. 0.0885(1) 1.  0 d
  O3    O2-    4 e 0.5 0.5 0.1640(1) 1.  0 d
  O4    O2-   16 m 0.0819(15) 0.0819(15) 0.2244(2) 0.25  0 d
_refine_ls_R_factor_all            0.037