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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/1/52/17/1521759.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_1521759
loop_
_publ_author_name
'Pichon, C.'
'Methivier, A.'
'Simonot-Grange, M.H.'
'Baerlocher, C.'
_publ_section_title
;
 Location of water and xylene molecules adsorbed on prehydrated zeolite
 BaX. A low-temperature neutron powder diffraction study
;
_journal_name_full               'J. Phys. Chem. B'
_journal_page_first              10197
_journal_page_last               10203
_journal_volume                  103
_journal_year                    1999
_chemical_formula_sum
'Al93.63 Ba46.32 D102.592 Na0.99 O435.296 Si98.37'
_chemical_name_systematic
'Na0.99 Ba46.32 Si98.37 Al93.63 O384 (D2 O)51.296'
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   25.08
_cell_length_b                   25.08
_cell_length_c                   25.08
_cell_volume                     15775.481
_citation_journal_id_ASTM        JPCBFK
_cod_data_source_file            Pichon_JPCBFK_1999_199.cif
_cod_data_source_block           D102.592Al93.63Ba46.32Na0.99O435.296Si98.37
_cod_original_cell_volume        15775.48
_cod_original_formula_sum
'D102.592 Al93.63 Ba46.32 Na0.99 O435.296 Si98.37'
_cod_database_code               1521759
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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
Ba3 Ba+2 0.2448 0.2448 0.2448 0.922 0.0
O5 O-2 0.1804 0.1804 0.1804 0.475 0.0
D1 D+1 0.2034 0.2034 0.1605 0.1583 0.0
Na1 Na+1 0.052 0.052 0.052 0.031 0.0
D3 D+1 0.3011 0.1736 0.3011 0.376 0.0
O6 O-2 0.3193 0.2017 0.3193 0.376 0.0
O3 O-2 -0.0363 0.0794 0.0794 1 0.0
Ba1 Ba+2 0 0 0 0.063 0.0
O2 O-2 -0.0024 -0.0024 0.138 1 0.0
D4 D+1 0.3044 0.2337 0.3044 0.376 0.0
Al1 Al+3 -0.0544 0.0344 0.1262 0.4877 0.0
O4 O-2 -0.0697 0.0656 0.1843 1 0.0
Ba2 Ba+2 0.0719 0.0719 0.0719 0.494 0.0
O1 O-2 0.8922 0 0.1078 1 0.0
D2 D+1 0.1611 0.1611 0.1536 0.1583 0.0
Si1 Si+4 -0.0544 0.0344 0.1262 0.5123 0.0
