#------------------------------------------------------------------------------
#$Date: 2009-11-18 15:56:34 +0100 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001484.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_1001484
_chemical_name_systematic
;
Thallium(III) barium calcium neodymium copper oxide
(0.96/2/0.8/0.2/2/6.86)
;
_chemical_formula_structural       'Tl0.96 Ba2 (Ca0.8 Nd0.2) Cu2 O6.86'
_chemical_formula_sum            'Ba2 Ca0.8 Cu2 Nd0.2 O6.86 Tl0.96'
_[local]_cod_chemical_formula_sum_orig 'Ba2 Ca.8 Cu2 Nd.2 O6.86 Tl.96'
_publ_section_title
;
Neutron diffraction structure determination of the "1212"-series
TlBa~2~Ca~1-x~Nd~x~Cu~2~O~7-d~
;
loop_
_publ_author_name
  'Michel, C'
  'Suard, E'
  'Caignaert, V'
  'Martin, C'
  'Maignan, A'
  'Hervieu, M'
  'Raveau, B'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    178
_journal_year                      1991
_journal_page_first                29
_journal_page_last                 36
_cell_length_a                     3.85638(5)
_cell_length_b                     3.85638(5)
_cell_length_c                     12.6534(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       188.2
_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
  Tl3+   3.000
  Ba2+   2.000
  Ca2+   2.000
  Nd3+   3.000
  Cu2+   2.320
  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 l 0.0846(14) 0. 0. 0.240(3)  0 d
  Ba1   Ba2+   2 h 0.5 0.5 0.2147(2) 1.  0 d
  Ca1   Ca2+   1 d 0.5 0.5 0.5 0.8  0 d
  Nd1   Nd3+   1 d 0.5 0.5 0.5 0.2  0 d
  Cu1   Cu2+   2 g 0. 0. 0.3717(1) 1.  0 d
  O1    O2-    4 i 0. 0.5 0.3779(1) 1.  0 d
  O2    O2-    2 g 0. 0. 0.1594(2) 1.  0 d
  O3    O2-    4 n 0.5524(30) 0.5 0. 0.215(3)  0 d
_refine_ls_R_factor_all            0.048