#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001411.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_1001411
_chemical_name_systematic
;
Thallium lead strontium calcium copper oxide *
;
_chemical_formula_structural       '(Tl.48 Pb.5 Ca.02) Sr2 (Ca.89 Tl.11) Cu2 O7'
_chemical_formula_sum            'Ca0.91 Cu2 O7 Pb0.5 Sr2 Tl0.59'
_[local]_cod_chemical_formula_sum_orig 'Ca.91 Cu2 O7 Pb.5 Sr2 Tl.59'
_publ_section_title
;
Structural peculiarities of the "1212" superconductor Tl~.5~ Pb~.5~
Sr~2~ Ca Cu~2~ O~5~
;
loop_
_publ_author_name
  'Martin, C'
  'Provost, J'
  'Bourgault, D'
  'Domenges, B'
  'Michel, C'
  'Hervieu, M'
  'Raveau, B'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    157
_journal_year                      1989
_journal_page_first                460
_journal_page_last                 468
_cell_length_a                     3.795(1)
_cell_length_b                     3.795(1)
_cell_length_c                     12.094(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       174.2
_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
  Tl1+   1.000
  Pb2+   2.000
  Ca2+   2.000
  Sr2+   2.000
  Cu3+   3.300
  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 d 0.5 0.5 0.5 0.48  0 d
  Pb1   Pb2+   1 d 0.5 0.5 0.5 0.5  0 d
  Ca1   Ca2+   1 d 0.5 0.5 0.5 0.02  0 d
  Sr1   Sr2+   2 g 0. 0. 0.2808(9) 1.  0 d
  Ca2   Ca2+   1 a 0. 0. 0. 0.89  0 d
  Tl2   Tl1+   1 a 0. 0. 0. 0.11  0 d
  Cu1   Cu3+   2 h 0.5 0.5 0.135(1) 1.  0 d
  O1    O2-    4 i 0. 0.5 0.135(4) 1.  0 d
  O2    O2-    2 h 0.5 0.5 0.305(7) 1.  0 d
  O3    O2-    4 k 0.08(2) 0.08(2) 0.5 0.25  0 d
_refine_ls_R_factor_all            0.06