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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/1/52/09/1520943.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_1520943
loop_
_publ_author_name
'Chen, X.M.'
'Wu, Y.J.'
'Lu, G.L.'
'Yang, J.S.'
_publ_section_title
;
 Some tungsten-bronze compounds in the Ba O - Nd2 O3 - Ti O2 Ta2 O5 system
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              438
_journal_page_last               441
_journal_volume                  148
_journal_year                    1999
_chemical_formula_sum            'Ba5 Nd O30 Ta7 Ti3'
_chemical_name_systematic        'Ba5 Nd Ti3 Ta7 O30'
_space_group_IT_number           55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   12.4826
_cell_length_b                   12.4826
_cell_length_c                   3.9295
_cell_volume                     612.276
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Chen_JSSCBI_1999_412.cif
_cod_data_source_block           Ba5Nd1O30Ta7Ti3
_cod_original_cell_volume        612.2762
_cod_original_formula_sum        'Ba5 Nd1 O30 Ta7 Ti3'
_cod_database_code               1520943
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z
-x,-y,-z
x,y,-z
-x-1/2,y-1/2,z
x-1/2,-y-1/2,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
O1 O-2 0.2798 0.2217 0.5 1 0.0
Ti2 Ti+4 0.424 0.2842 0.5 0.3 0.0
Ti3 Ti+4 0.5 0 0.5 0.3 0.0
Ti1 Ti+4 0.2134 0.0736 0.5 0.3 0.0
O5 O-2 0.0753 0.1332 0.5 1 0.0
Ta2 Ta+5 0.4254 0.2842 0.5 0.7 0.0
Ta3 Ta+5 0.5 0 0.5 0.7 0.0
O6 O-2 0.2063 0.0735 0 1 0.0
Nd1 Nd+3 0 0 0 0.167 0.0
Nd2 Nd+3 0.176 0.3325 0 0.167 0.0
O4 O-2 0 0.5 0 1 0.0
Ba1 Ba+2 0 0 0 0.833 0.0
O2 O-2 0.1536 0.4895 0.5 1 0.0
O7 O-2 0.0083 0.3362 0.5 1 0.0
O3 O-2 0.4253 0.2929 0 1 0.0
Ta1 Ta+5 0.212 0.075 0.5 0.7 0.0
O8 O-2 0.3684 0.4387 0.5 1 0.0
Ba2 Ba+2 0.176 0.3325 0 0.833 0.0
