#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/64/1526424.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_1526424
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 H19.108 O41.554 Si12 Sr1.49'
_chemical_name_systematic        '(Ba0.51 Sr1.49) (Al4 Si12 O32) (H2 O)9.554'
_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                 94.47
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.776
_cell_length_b                   17.466
_cell_length_c                   7.722
_cell_volume                     911.116
_citation_journal_id_ASTM        MIMMFJ
_cod_data_source_file            Sacerdoti_MIMMFJ_2000_259.cif
_cod_data_source_block           H19.108Al4Ba0.51O41.554Si12Sr1.49
_cod_original_cell_volume        911.1159
_cod_original_formula_sum        'H19.108 Al4 Ba0.51 O41.554 Si12 Sr1.49'
_cod_database_code               1526424
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
O3 O-2 0.7818 0.1209 0.5448 1 0.0
O10 O-2 0.0677 0.25 0.4678 0.876 0.0
Si4 Si+4 0.91 0.0532 0.6413 1 0.0
Al1 Al+3 0.3225 0.0821 0.8225 0.333 0.0
O12 O-2 0.5968 0.25 0.0214 1 0.0
O11 O-2 0.9362 0.1492 0.1619 0.951 0.0
Si1 Si+4 0.3225 0.0821 0.8225 0.667 0.0
O2 O-2 0.4209 0.1233 0.3631 1 0.0
O1 O-2 0.3507 0.1065 0.0291 1 0.0
O9 O-2 0.5713 0.25 0.4948 1 0.0
O8 O-2 0 0 0.5 1 0.0
O4 O-2 0.4523 0.1422 0.7163 1 0.0
Si2 Si+4 0.404 0.0564 0.2104 0.667 0.0
O13 O-2 0.0633 0.25 0.8742 0.999 0.0
O6 O-2 0.2203 0.9963 0.2369 1 0.0
Al2 Al+3 0.404 0.0564 0.2104 0.333 0.0
Si3 Si+4 0.5558 0.1581 0.5334 0.667 0.0
Ba1 Ba+2 0.2579 0.25 0.18 0.255 0.0
O7 O-2 0.3888 0.993 0.7961 1 0.0
Sr1 Sr+2 0.2579 0.25 0.18 0.745 0.0
Al3 Al+3 0.5558 0.1581 0.5334 0.333 0.0
O5 O-2 0.0872 0.0927 0.76 1 0.0
