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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/1/52/83/1528355.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_1528355
loop_
_publ_author_name
'Bindi, L.'
'Petricek, V.'
'Zoppi, M.'
'Withers, R.L.'
'Bonazzi, P.'
_publ_section_title
;
 A novel high-temperature commensurate superstructure in a natural
 bariopyrochlore: a structural study by means of a multiphase crystal
 structure refinement
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              729
_journal_page_last               738
_journal_volume                  179
_journal_year                    2006
_chemical_formula_sum
'Ba0.39 Ce0.04 Fe0.01 H0.53 Nb1.8 O6 Th0.05 Ti0.19 Tl0.2'
_chemical_name_systematic
;
(Ba0.39 Tl0.20 Ce0.04 Th0.05) (Nb1.8 Ti0.19 Fe0.01) O5.47 (O H)0.53
;
_space_group_IT_number           227
_symmetry_space_group_name_Hall  'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M   'F d -3 m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.587
_cell_length_b                   10.587
_cell_length_c                   10.587
_cell_volume                     1186.639
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Bindi_JSSCBI_2006_882.cif
_cod_data_source_block           H0.53Ba0.39Ce0.04Fe0.01Nb1.8O6Th0.05Ti0.19Tl0.2
_cod_original_sg_symbol_Hall     '-F 4vw 2vw 3 (x+1/8,y+1/8,z+1/8)'
_cod_original_formula_sum
;
H0.53 Ba0.39 Ce0.04 Fe0.01 Nb1.8 O6 Th0.05 Ti0.19 Tl0.2
;
_cod_database_code               1528355
loop_
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-y+1/4,x+1/4,z+1/4
-x,-y+1/2,z+1/2
y+3/4,-x+1/4,z+3/4
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y+3/4,x+1/4,-z+3/4
-x,y,-z
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z,x,y
-x+1/4,z+1/4,y+1/4
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z,-x+1/2,-y+1/2
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y,z,x
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-y+1/2,z+1/2,-x
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-z+3/4,y+3/4,x+5/4
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-x+1/4,y+1/4,z+1/4
-y-1/2,-x+1/2,z
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-x-1/2,z+1/2,-y
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z+1/2,y,x-1/2
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-z+1/2,y+1/2,-x
z,-y+1/2,-x-1/2
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 0.625 0.625 0.625 0.195 0.0
Nb1 Nb+5 0.125 0.125 0.125 0.9 0.0
Tl2 Tl+3 0.554 0.554 0.554 0.013 0.0
Fe1 Fe+3 0.125 0.125 0.125 0.005 0.0
Ce1 Ce+3 0.625 0.625 0.625 0.02 0.0
O1 O-2 0.8124 0 0 1 0.0
Tl1 Tl+3 0.4619 0.4619 0.4619 0.041 0.0
Ti1 Ti+4 0.125 0.125 0.125 0.095 0.0
Th1 Th+4 0.625 0.625 0.625 0.025 0.0
