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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/10/7221072.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_7221072
loop_
_publ_author_name
'Peitola, K.'
'Karppinen, M.'
'Rundloef, H.'
'Tellgren, R.'
'Yamauchi, H.'
'Niinisto, L.'
_publ_section_title
;
 Structural changes related to changes in oxygen stoichiometry in the
 Ba1-y Cu O2+d (C O2)x system as determined by powder X-ray and neutron
 diffraction
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2599
_journal_page_last               2603
_journal_volume                  9
_journal_year                    1999
_chemical_formula_sum            'C0.1364 Ba Cu1.0623 O2.3318'
_chemical_name_systematic        '(Ba Cu1.0623 O2.059) (C O2)0.1364'
_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            88
_cell_length_a                   18.25969
_cell_length_b                   18.25969
_cell_length_c                   18.25969
_cell_volume                     6088.078
_citation_journal_id_ASTM        JMACEP
_cod_data_source_file            Peitola_JMACEP_1999_131.cif
_cod_data_source_block           C0.1364Ba1Cu1.0623O2.3318
_cod_original_cell_volume        6088.077
_cod_original_formula_sum        'C0.1364 Ba1 Cu1.0623 O2.3318'
_cod_database_code               7221072
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
Cu3 Cu+2 0.2065 0 0 1 0.0
O2 O-2 0.6451 0.6451 0.8397 1 0.0
Cu4 Cu+2 0 0.561 0 0.79 0.0
O7 O-2 0.4347 0.0653 0.25 0.4 0.0
Ba2 Ba+2 0.367 0.367 0 1 0.0
O4 O-2 0 0.6627 0 1 0.0
C1 C+4 0.25 0.5 0 1 0.0
O6 O-2 0 0.2209 0.4391 0.36 0.0
Ba1 Ba+2 0 0.1486 0.3174 1 0.0
Cu1 Cu+2 0.149 0.25 0.649 1 0.0
O1 O-2 0.0741 0.1868 0.0741 1 0.0
Cu2 Cu+2 0.1258 0 0.1258 1 0.0
O3 O-2 0.413 0.2323 0.2323 1 0.0
O5 O-2 0.0924 0.5 0 0.53 0.0
Ba3 Ba+2 0.1768 0.1768 0.1768 1 0.0
