#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/27/2002766.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
loop_
_publ_author_name
'Sedello, O'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Synthese und Kristallstruktur des Barium-Kupfer-TelluritTellurats Ba Cu
(Te O3) (Te O4)
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first              465
_journal_page_last               468
_journal_volume                  51
_journal_year                    1996
_chemical_formula_structural     'Ba Cu (Te O3) (Te O4)'
_chemical_formula_sum            'Ba Cu O7 Te2'
_chemical_name_systematic        'Barium copper tellurate(IV) tellurate'
_space_group_IT_number           40
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      40
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4869(8)
_cell_length_b                   15.4120(8)
_cell_length_c                   7.2066(4)
_cell_volume                     609.4
_refine_ls_R_factor_all          0.0376
_cod_database_code               2002766
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_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_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cu2+ 2.000
Te6+ 6.000
Te4+ 4.000
O2- -2.000
