#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/57/1535784.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_1535784
loop_
_publ_author_name
'Cabellal, R.'
'Lucchetti, G.'
'Palenzona, A.'
'Quartieri, S.'
'Vezzalini, G.'
_publ_section_title
;
 First occurence of a Ba-dominant brewsterite: structural features
;
_journal_name_full               'European Journal of Mineralogy (1,1989-)'
_journal_page_first              353
_journal_page_last               360
_journal_volume                  5
_journal_year                    1993
_chemical_formula_sum            'Al4 Ba2 H19.52 O41.76 Si12'
_chemical_name_systematic        'Ba2 (Al4 Si12 O32) (H2 O)9.76'
_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                 94.5
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.79
_cell_length_b                   17.581
_cell_length_c                   7.735
_cell_volume                     920.519
_citation_journal_id_ASTM        EJMIER
_cod_data_source_file            Cabellal_EJMIER_1993_814.cif
_cod_data_source_block           H19.52Al4Ba2O41.76Si12
_cod_original_cell_volume        920.5191
_cod_original_formula_sum        'H19.52 Al4 Ba2 O41.76 Si12'
_cod_database_code               1535784
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
Si4 Si+4 0.9067 0.0526 0.6412 0.94 0.0
O2 O-2 0.426 0.1222 0.36 1 0.0
O13 O-2 0.06 0.25 0.854 0.96 0.0
O9 O-2 0.564 0.25 0.501 1 0.0
Ba2 Ba+2 0.264 0.25 0.043 0.04 0.0
O8 O-2 0 0 0.5 1 0.0
O1 O-2 0.3537 0.1034 0.028 1 0.0
O4 O-2 0.446 0.1403 0.714 1 0.0
Al3 Al+3 0.5534 0.1581 0.5349 0.43 0.0
Al2 Al+3 0.407 0.0566 0.2116 0.29 0.0
O6 O-2 0.227 0.9969 0.24 1 0.0
Si2 Si+4 0.407 0.0566 0.2116 0.71 0.0
Si3 Si+4 0.5534 0.1581 0.5349 0.57 0.0
Ba1 Ba+2 0.2458 0.25 0.1734 0.92 0.0
Al4 Al+3 0.9067 0.0526 0.6412 0.06 0.0
O12 O-2 0.607 0.25 0.022 0.96 0.0
O11 O-2 0.92 0.1414 0.142 1 0.0
O3 O-2 0.784 0.1212 0.547 1 0.0
Al1 Al+3 0.3215 0.0803 0.823 0.22 0.0
Ba3 Ba+2 0.211 0.25 0.297 0.04 0.0
Si1 Si+4 0.3215 0.0803 0.823 0.78 0.0
O10 O-2 0.051 0.25 0.469 0.96 0.0
O5 O-2 0.081 0.0911 0.765 1 0.0
O7 O-2 0.383 0.992 0.795 1 0.0
