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#$Date: 2015-09-17 04:23:04 +0300 (Thu, 17 Sep 2015) $
#$Revision: 156640 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/12/1531261.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_1531261
loop_
_publ_author_name
'Boullay, P.'
'Perez-Mato, J.M.'
'Trolliard, G.'
'Teneze, N.'
'Mercurio, D.'
_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            'Ba11 Nb7.59 O33 Ti1.41'
_chemical_name_systematic        'Ba11 (Ti1.41 Nb7.59) O33'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.7864
_cell_length_b                   5.7864
_cell_length_c                   77.799
_cell_volume                     2255.909
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Boullay_JSSCBI_2003_1630.cif
_cod_data_source_block           Ba11Nb7.59O33Ti1.41
_cod_database_code               1531261
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
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
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
O5 O-2 0.5 0 0.0442 1 0.0
Ba5 Ba+2 0 0 0.0473 1 0.0
Ti5 Ti+4 0 0 0 0.15 0.0
O1 O-2 0.5 0 0.5 1 0.0
Ba1 Ba+2 0 0 0.5 1 0.0
Ba3 Ba+2 0 0 0.1029 1 0.0
O2 O-2 0.502 0.004 0.1958 1 0.0
O3 O-2 0.496 -0.008 0.1085 1 0.0
Ti1 Ti+4 0 0 0.1507 0.14 0.0
Nb1 Nb+5 0 0 0.1507 0.86 0.0
Ti4 Ti+4 0 0 0.3016 0.14 0.0
Nb3 Nb+5 0 0 0.3974 0.8 0.0
Ba2 Ba+2 0 0 0.1981 1 0.0
Ti2 Ti+4 0 0 0.452 0.15 0.0
O6 O-2 0.501 0.002 0.3476 1 0.0
Ba4 Ba+2 0 0 0.2532 1 0.0
Nb2 Nb+5 0 0 0.452 0.85 0.0
Ti3 Ti+4 0 0 0.3974 0.2 0.0
Nb5 Nb+5 0 0 0 0.85 0.0
Nb4 Nb+5 0 0 0.3016 0.86 0.0
O4 O-2 0.501 0.002 0.2593 1 0.0
Ba6 Ba+2 0 0 0.3488 1 0.0
