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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/1/52/64/1526426.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_1526426
loop_
_publ_author_name
'Sacerdoti, M.'
'Vezzalini, G.'
'Quartieri, S.'
_publ_section_title
;
 Dehydration mechanism in brewsterite: single-crystal X-ray diffraction
 study
;
_journal_name_full               'Microporous and Mesoporous Materials'
_journal_page_first              107
_journal_page_last               118
_journal_volume                  41
_journal_year                    2000
_chemical_formula_sum            'Al4 Ba0.51 H17.46 O40.73 Si12 Sr1.49'
_chemical_name_systematic        '(Ba0.51 Sr1.49) (Al4 Si12 O32) (H2 O)8.73'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.59
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.78
_cell_length_b                   17.455
_cell_length_c                   7.705
_cell_volume                     908.923
_citation_journal_id_ASTM        MIMMFJ
_cod_data_source_file            Sacerdoti_MIMMFJ_2000_260.cif
_cod_data_source_block           H17.46Al4Ba0.51O40.73Si12Sr1.49
_cod_original_formula_sum        'H17.46 Al4 Ba0.51 O40.73 Si12 Sr1.49'
_cod_database_code               1526426
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x,-y,-z
x,-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
Si1 Si+4 0.3237 0.0825 0.8232 0.667 0.0
O2 O-2 0.4207 0.1213 0.3651 1 0.0
Si4 Si+4 0.9108 0.0536 0.6415 1 0.0
O4 O-2 0.455 0.1434 0.719 1 0.0
Si3 Si+4 0.5562 0.1582 0.534 0.667 0.0
O12 O-2 0.5892 0.25 0.0203 1 0.0
O10 O-2 0.0595 0.25 0.4674 0.778 0.0
Al3 Al+3 0.5562 0.1582 0.534 0.333 0.0
O9 O-2 0.5667 0.25 0.4905 1 0.0
O3 O-2 0.7845 0.1215 0.5458 1 0.0
Si2 Si+4 0.4032 0.0556 0.2115 0.667 0.0
Sr1 Sr+2 0.2611 0.25 0.1791 0.745 0.0
O5 O-2 0.088 0.0933 0.7591 1 0.0
Al1 Al+3 0.3237 0.0825 0.8232 0.333 0.0
O1 O-2 0.3511 0.1062 0.0307 1 0.0
O7 O-2 0.3906 0.9936 0.7957 1 0.0
Al2 Al+3 0.4032 0.0556 0.2115 0.333 0.0
O13 O-2 0.0573 0.25 0.8685 0.961 0.0
O8 O-2 0 0 0.5 1 0.0
Ba1 Ba+2 0.2611 0.25 0.1791 0.255 0.0
O6 O-2 0.2203 0.9954 0.2352 1 0.0
O11 O-2 0.9329 0.1467 0.1623 0.813 0.0
