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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/1/52/64/1526428.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_1526428
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 H6.24 O35.12 Si12 Sr1.49'
_chemical_name_systematic        '(Ba0.51 Sr1.49) (Al4 Si12 O32) (H2 O)3.12'
_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                   6.804
_cell_length_b                   17.285
_cell_length_c                   7.645
_cell_volume                     896.210
_citation_journal_id_ASTM        MIMMFJ
_cod_data_source_file            Sacerdoti_MIMMFJ_2000_261.cif
_cod_data_source_block           H6.24Al4Ba0.51O35.12Si12Sr1.49
_cod_original_cell_volume        896.2104
_cod_original_formula_sum        'H6.24 Al4 Ba0.51 O35.12 Si12 Sr1.49'
_cod_database_code               1526428
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
Al3 Al+3 0.5581 0.1585 0.535 0.333 0.0
Sr1 Sr+2 0.2811 0.25 0.1838 0.466 0.0
Ba1 Ba+2 0.2811 0.25 0.1838 0.16 0.0
O10 O-2 0.0849 0.25 0.4825 0.464 0.0
Si2 Si+4 0.3974 0.0539 0.2133 0.667 0.0
O6 O-2 0.2096 0.9959 0.2264 1 0.0
Si3 Si+4 0.5581 0.1585 0.535 0.667 0.0
O9 O-2 0.5678 0.25 0.4728 1 0.0
O11 O-2 0.9021 0.1476 0.1822 0.28 0.0
Sr2 Sr+2 0.5653 0.25 0.0458 0.279 0.0
Si1 Si+4 0.3289 0.0865 0.8241 0.667 0.0
Al1 Al+3 0.3289 0.0865 0.8241 0.333 0.0
O2 O-2 0.4168 0.1173 0.3753 1 0.0
O4 O-2 0.4608 0.1498 0.7253 1 0.0
Ba2 Ba+2 0.5653 0.25 0.0458 0.095 0.0
Si4 Si+4 0.9163 0.0544 0.6444 1 0.0
O1 O-2 0.3552 0.1098 0.0347 1 0.0
O12 O-2 0.0479 0.25 0.9065 0.536 0.0
O3 O-2 0.7841 0.1215 0.5486 1 0.0
Al2 Al+3 0.3974 0.0539 0.2133 0.333 0.0
O5 O-2 0.0953 0.0972 0.7583 1 0.0
O8 O-2 0 0 0.5 1 0.0
O7 O-2 0.3987 0.9977 0.7945 1 0.0
