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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/1/53/12/1531255.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_1531255
loop_
_publ_author_name
'Boullay, P.'
'Teneze, N.'
'Trolliard, G.'
'Mercurio, D.'
'Perez-Mato, J.M.'
_publ_section_title
;
 Superspace description of the hexagonal perovskites in the system (Ba5
 Nb4 O15) - (Ba Ti O3) as modulated layered structures
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              209
_journal_page_last               220
_journal_volume                  174
_journal_year                    2003
_chemical_formula_sum            'Ba Nb0.667 O3 Ti0.167'
_chemical_name_systematic        'Ba (Ti0.167 Nb0.667) O3'
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.7777
_cell_length_b                   5.7777
_cell_length_c                   2.3571
_cell_volume                     68.143
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Boullay_JSSCBI_2003_1628.cif
_cod_data_source_block           Ba1Nb0.667O3Ti0.167
_cod_original_cell_volume        68.14259
_cod_original_formula_sum        'Ba1 Nb0.667 O3 Ti0.167'
_cod_database_code               1531255
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,z
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
Nb1 Nb+5 0 0 0 0.667 0.0
O1 O-2 0.5 0 0.5 1 0.0
Ba1 Ba+2 0 0 0.5 1 0.0
Ti1 Ti+4 0 0 0 0.167 0.0
