#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/64/1526429.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_1526429
loop_
_publ_author_name
'Sacerdoti, M.'
'Quartieri, S.'
'Vezzalini, G.'
_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 H4.26 O34.13 Si12 Sr1.49'
_chemical_name_systematic        '(Ba0.51 Sr1.49) (Al4 Si12 O32) (H2 O)2.13'
_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                 94.6
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.785
_cell_length_b                   16.988
_cell_length_c                   7.645
_cell_volume                     878.352
_citation_journal_id_ASTM        MIMMFJ
_cod_data_source_file            Sacerdoti_MIMMFJ_2000_262.cif
_cod_data_source_block           H4.26Al4Ba0.51O34.13Si12Sr1.49
_cod_original_cell_volume        878.3517
_cod_original_formula_sum        'H4.26 Al4 Ba0.51 O34.13 Si12 Sr1.49'
_cod_database_code               1526429
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
O9 O-2 0.5928 0.25 0.4902 1 0.0
Al1 Al+3 0.324 0.0869 0.8221 0.333 0.0
O11 O-2 0.0108 0.25 0.9101 0.334 0.0
Si1 Si+4 0.324 0.0869 0.8221 0.667 0.0
Sr3 Sr+2 0.563 0.25 0.0585 0.345 0.0
Si4 Si+4 0.9132 0.0482 0.6498 1 0.0
O10 O-2 0.9103 0.1541 0.1885 0.365 0.0
Al2 Al+3 0.4012 0.0598 0.2075 0.333 0.0
O8 O-2 0 0 0.5 1 0.0
Al3 Al+3 0.5607 0.1587 0.5359 0.333 0.0
O2 O-2 0.4303 0.1256 0.3606 1 0.0
O1 O-2 0.3595 0.1155 0.0279 1 0.0
Ba1 Ba+2 0.2801 0.25 0.1819 0.099 0.0
Sr2 Sr+2 0.0608 0.25 0.5936 0.11 0.0
Ba2 Ba+2 0.0608 0.25 0.5936 0.038 0.0
Sr1 Sr+2 0.2801 0.25 0.1819 0.29 0.0
O3 O-2 0.7749 0.1138 0.5649 1 0.0
O5 O-2 0.0872 0.0911 0.7688 1 0.0
Si3 Si+4 0.5607 0.1587 0.5359 0.667 0.0
O4 O-2 0.4353 0.1512 0.7075 1 0.0
O6 O-2 0.2021 0.0062 0.2249 1 0.0
Ba3 Ba+2 0.563 0.25 0.0585 0.118 0.0
O7 O-2 0.4044 0.9981 0.799 1 0.0
Si2 Si+4 0.4012 0.0598 0.2075 0.667 0.0
