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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/82/7118233.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_7118233
loop_
_publ_author_name
'Weller, M.T.'
'Lines, D.R.'
_publ_section_title
;
 Structure and oxygen stoichiometry in Ba Cu O2+x
;
_journal_name_full
;
Journal of the Chemical Society. Chemical Communications (1972-)
;
_journal_page_first              484
_journal_page_last               485
_journal_volume                  1989
_journal_year                    1989
_chemical_formula_sum            'Ba0.977778 Cu O2.0688'
_chemical_name_systematic        'Ba Cu O2.07'
_space_group_IT_number           229
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            90
_cell_length_a                   18.2865
_cell_length_b                   18.2865
_cell_length_c                   18.2865
_cell_volume                     6114.934
_citation_journal_id_ASTM        JCCCAT
_cod_data_source_file            Weller_JCCCAT_1989_948.cif
_cod_data_source_block           Ba0.977778Cu1O2.0688
_cod_original_cell_volume        6114.935
_cod_original_formula_sum        'Ba0.977778 Cu1 O2.0688'
_cod_database_code               7118233
loop_
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loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cu2 Cu+2 0 0.1243 0.1243 1 0.0
O1 O-2 0.0748 0.0748 0.1868 1 0.0
O4 O-2 0.25 0 0.5 1 0.0
O5 O-2 0.3329 0 0 1 0.0
Cu4 Cu+3 0.4384 0 0 0.5 0.0
O6 O-2 0 0.116 0.4501 0.379 0.0
Ba3 Ba+2 0.177 0.177 0.177 1 0.0
Cu3 Cu+3 0.1995 0 0 1 0.0
Cu1 Cu+2 0.149 0.649 0.25 1 0.0
O2 O-2 0.1442 0.1442 0.3487 1 0.0
Ba2 Ba+2 0 0.3624 0.3624 1 0.0
Ba1 Ba+2 0 0.1512 0.3151 1 0.0
O3 O-2 0.2675 0.2675 0.0846 1 0.0
