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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/1/52/66/1526669.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_1526669
loop_
_publ_author_name
'Sosnowska, I.'
'Hempelmann, R.'
'Przenioslo, R.'
'Schaefer, W.'
'Kockelmann, W.'
'Wysocki, K.'
_publ_section_title
;
 Possible deuterium positions in the high-temperature deuterated proton
 conductor Ba3 Ca1+y Nb2-y O9-d studied by neutron and X-ray powder
 diffraction
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              226
_journal_page_last               230
_journal_volume                  328
_journal_year                    2001
_chemical_formula_sum            'Ba2 Ca0.785 D0.24 Nb1.215 O6.09'
_chemical_name_systematic        'Ba2 (Ca0.785 Nb0.215) Nb O5.97 (D2 O)0.12'
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4108
_cell_length_b                   8.4108
_cell_length_c                   8.4108
_cell_volume                     594.993
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            Sosnowska_JALCEU_2001_1331.cif
_cod_data_source_block           D0.24Ba2Ca0.785Nb1.215O6.09
_cod_original_cell_volume        594.9931
_cod_original_formula_sum        'D0.24 Ba2 Ca0.785 Nb1.215 O6.09'
_cod_database_code               1526669
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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
Ba1 Ba+2 0.25 0.25 0.25 1 0.0
Nb2 Nb+5 0 0 0 0.215 0.0
Ca1 Ca+2 0 0 0 0.785 0.0
Nb1 Nb+5 0.5 0.5 0.5 1 0.0
O1 O-2 0.262 0 0 1.015 0.0
