#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/76/9007622.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9007622
loop_
_publ_author_name
'Schlenker, J. L.'
'Pluth, J. J.'
'Smith, J. V.'
_publ_section_title
;Refinement of the crystal structure of brewsterite,
 Ba0.5Sr1.5Al4Si12O32*10H2O
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2907
_journal_page_last               2910
_journal_volume                  33
_journal_year                    1977
_chemical_formula_sum            'Al2 Ba0.24 H10 K0.01 O21 Si6 Sr0.71'
_chemical_name_mineral           Brewsterite-Sr
_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                 94.54
_cell_angle_gamma                90
_cell_length_a                   6.793
_cell_length_b                   17.573
_cell_length_c                   7.759
_cell_volume                     923.312
_exptl_crystal_density_diffrn    2.389
_[local]_cod_chemical_formula_sum_orig 'Sr.71 Ba.24 K.01 Al2 Si6 O21 H10'
_cod_database_code               9007622
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sr 0.01858 0.01408 0.01273 0.00000 0.00133 0.00000
Ba 0.01858 0.01408 0.01273 0.00000 0.00133 0.00000
K 0.01858 0.01408 0.01273 0.00000 0.00133 0.00000
Al(A) 0.01254 0.02034 0.00879 0.00060 0.00053 0.00000
Si(A) 0.01254 0.02034 0.00879 0.00060 0.00053 0.00000
Al(B) 0.01580 0.01877 0.01091 0.00060 0.00133 0.00069
Si(B) 0.01580 0.01877 0.01091 0.00060 0.00133 0.00069
Al(C) 0.01487 0.01721 0.00940 0.00121 0.00186 0.00138
Si(C) 0.01487 0.01721 0.00940 0.00121 0.00186 0.00138
Si(D) 0.01162 0.01564 0.01091 0.00121 0.00000 -0.00069
O1 0.02834 0.02816 0.01121 -0.00181 0.00239 -0.00138
O2 0.02416 0.04537 0.01879 0.00482 0.00239 -0.00895
O3 0.02230 0.02972 0.02152 0.00784 0.00318 0.00620
O4 0.02718 0.03285 0.01637 0.00060 0.00769 0.00413
O5 0.01882 0.03911 0.02940 0.01326 -0.00584 -0.01377
O6 0.03229 0.03442 0.03879 -0.00723 0.00584 0.01446
O7 0.02184 0.02503 0.02243 0.00362 0.00133 -0.00275
O8 0.04391 0.04693 0.02910 0.01748 -0.00398 -0.02066
O9 0.04739 0.02190 0.04061 0.00000 0.02362 0.00000
Wat1 0.05947 0.06258 0.03728 0.00000 0.01672 0.00000
Wat2 0.05436 0.07040 0.09062 0.00422 0.02096 0.02410
Wat3 0.04298 0.05788 0.06789 0.00000 0.01778 0.00000
Wat4 0.09176 0.03442 0.03394 0.00000 -0.00451 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr 0.25010 0.25000 0.17800 0.71000
Ba 0.25010 0.25000 0.17800 0.24000
K 0.25010 0.25000 0.17800 0.01000
Al(A) 0.32180 0.08120 0.82240 0.27000
Si(A) 0.32180 0.08120 0.82240 0.73000
Al(B) 0.40540 0.05660 0.21080 0.37000
Si(B) 0.40540 0.05660 0.21080 0.63000
Al(C) 0.55530 0.15820 0.53360 0.36000
Si(C) 0.55530 0.15820 0.53360 0.64000
Si(D) 0.90870 0.05280 0.64100 1.00000
O1 0.35010 0.10590 0.02830 1.00000
O2 0.42180 0.12400 0.36070 1.00000
O3 0.78250 0.12110 0.54540 1.00000
O4 0.45000 0.14080 0.71500 1.00000
O5 0.08500 0.09200 0.76150 1.00000
O6 0.22280 0.99660 0.23880 1.00000
O7 0.38510 0.99210 0.79520 1.00000
O8 0.00000 0.00000 0.50000 1.00000
O9 0.57180 0.25000 0.49940 1.00000
Wat1 0.05980 0.25000 0.46990 1.00000
Wat2 0.92860 0.14740 0.15180 1.00000
Wat3 0.59960 0.25000 0.02410 1.00000
Wat4 0.06650 0.25000 0.86600 1.00000