#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002766.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_2002766
_chemical_name_systematic          'Barium copper tellurate(IV) tellurate'
_chemical_formula_structural       'Ba Cu (Te O3) (Te O4)'
_chemical_formula_sum              'Ba Cu O7 Te2'
_publ_section_title
;
Synthese und Kristallstruktur des Barium-Kupfer-TelluritTellurats Ba Cu
(Te O3) (Te O4)
;
loop_
_publ_author_name
  'Sedello, O'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    51
_journal_year                      1996
_journal_page_first                465
_journal_page_last                 468
_cell_length_a                     5.4869(8)
_cell_length_b                     15.4120(8)
_cell_length_c                     7.2066(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       609.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'A m a 2'
_symmetry_Int_Tables_number        40
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2-x,y,z'
  '1/2+x,-y,z'
  'x,1/2+y,1/2+z'
  '-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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Cu2+   2.000
  Te6+   6.000
  Te4+   4.000
  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
  Ba1   Ba2+   4 b 0.25 0.208530(11) 0.9923(4) 1.  0 d
  Cu1   Cu2+   4 b 0.25 0.12944(2) 0.50285(7) 1.  0 d
  Te1   Te6+   4 b 0.25 0.92236(1) 0.75198(2) 1.  0 d
  Te2   Te4+   4 b 0.75 0.071360(11) 0.24467(2) 1.  0 d
  O1    O2-    4 b 0.75 0.13409(12) -0.0066(5) 1.  0 d
  O2    O2-    8 c 0.0072(3) 0.14364(12) 0.3040(2) 1.  0 d
  O3    O2-    4 b 0.25 0.9823(2) 0.5206(3) 1.  0 d
  O4    O2-    8 c 0.0040(4) 0.84291(11) 0.6818(2) 1.  0 d
  O5    O2-    4 a 0. 0. 0.8629(3) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ba1   0.00747(5) 0. 0. 0.00824(5) -0.00034(8) 0.00794(5)
  Cu1   0.00429(11) 0. 0. 0.00968(11) -0.0003(2) 0.00597(10)
  Te1   0.00341(7) 0. 0. 0.00482(5) -0.00002(6) 0.00436(5)
  Te2   0.00490(8) 0. 0. 0.00597(6) -0.00055(6) 0.00662(7)
  O1    0.0098(7) 0. 0. 0.0061(6) -0.0036(10) 0.0058(5)
  O2    0.0068(7) -0.0045(6) -0.0012(5) 0.0121(6) 0.0007(5) 0.0095(5)
  O3    0.0079(8) 0. 0. 0.0092(8) 0.0001(6) 0.0062(9)
  O4    0.0094(7) -0.0017(5) -0.0026(5) 0.0059(5) 0.0009(4) 0.0068(5)
  O5    0.0105(10) 0.0079(9) 0. 0.0139(9) 0. 0.0094(7)
_refine_ls_R_factor_all            0.0376