#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001420.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_1001420
_chemical_name_systematic
;
Thallium barium calcium copper oxide (1.9/2/1.1/2/8)
;
_chemical_formula_structural       'Tl1.93 Ba2 Ca1.07 Cu2 O8'
_chemical_formula_sum              'Ba2 Ca1.07 Cu2 O8 Tl1.93'
_publ_section_title
;
Tl~2~Ba~2~CaCu~2~O~8~: structure and superconductivity
;
loop_
_publ_author_name
  'Maignan, A'
  'Michel, C'
  'Hervieu, M'
  'Martin, C'
  'Groult, D'
  'Raveau, B'
_journal_name_full                 'Modern Physics Letters B'
_journal_coden_ASTM                MPLBET
_journal_volume                    2
_journal_year                      1988
_journal_page_first                681
_journal_page_last                 687
_cell_length_a                     3.86
_cell_length_b                     3.86
_cell_length_c                     29.388
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       437.9
_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
  Ca2+   2.000
  Ba2+   2.000
  Cu2+   2.040
  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+   4 e 0.5 0.5 0.2147(7) 0.9  0 d
  Ca1   Ca2+   4 e 0.5 0.5 0.2147(7) 0.1  0 d
  Ba1   Ba2+   4 e 0. 0. 0.1220(7) 1.  0 d
  Ca2   Ca2+   2 a 0. 0. 0. 0.87  0 d
  Tl2   Tl3+   2 a 0. 0. 0. 0.13  0 d
  Cu1   Cu2+   4 e 0.5 0.5 0.0558(16) 1.  0 d
  O1    O2-    8 g 0. 0.5 0.053(4) 1.  0 d
  O2    O2-    4 e 0.5 0.5 0.145(4) 1.  0 d
  O3    O2-    4 e 0.5 0.5 0.297(5) 1.  0 d