#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/19/1531977.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_1531977
loop_
_publ_author_name
'Oikawa, K.'
'Yamaguchi, S.'
'Kamiyama, T.'
'Ikeda, S.'
'Shishido, T.'
_publ_section_title
;
 Neutron powder diffraction studies on Ba3 Ca1+x Nb2-x O9-3x/2 complex
 perovskite-type oxides
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              641
_journal_page_last               646
_journal_volume                  154
_journal_year                    2002
_chemical_formula_sum            'Ba2 Ca0.787 Nb1.213 O5.823'
_chemical_name_systematic        'Ba2 Nb (Ca0.787 Nb0.213) O5.823'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_cell_angle_alpha                60.009
_cell_angle_beta                 60.009
_cell_angle_gamma                60.009
_cell_formula_units_Z            1
_cell_length_a                   5.9464
_cell_length_b                   5.9464
_cell_length_c                   5.9464
_cell_volume                     148.709
_citation_journal_id_ASTM        SSIOD3
_cod_data_source_file            Oikawa_SSIOD3_2002_869.cif
_cod_data_source_block           Ba2Ca0.787Nb1.213O5.823
_cod_original_cell_volume        148.7086
_cod_original_sg_symbol_Hall     '-R 3 2" (-y+z,x+z,-x+y+z)'
_cod_database_code               1531977
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,x,y
y,z,x
-y,-x,-z
-z,-y,-x
-x,-z,-y
-x,-y,-z
-z,-x,-y
-y,-z,-x
y,x,z
z,y,x
x,z,y
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
O1 O-2 0.2612 0.2612 0.7294 0.9705 0.0
Nb1 Nb+5 0.5 0.5 0.5 1 0.0
Ba1 Ba+2 0.2508 0.2508 0.2508 1 0.0
Ca1 Ca+2 0 0 0 0.7867 0.0
Nb2 Nb+5 0 0 0 0.2133 0.0
