#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$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_paper_doi               10.1107/S0567740877009765
_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_formula_units_Z            2
_cell_length_a                   6.793
_cell_length_b                   17.573
_cell_length_c                   7.759
_cell_volume                     923.312
_database_code_amcsd             0009605
_exptl_crystal_density_diffrn    2.389
_cod_original_formula_sum        '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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
Sr 0.25010 0.25000 0.17800 0.71000 Sr 0
Ba 0.25010 0.25000 0.17800 0.24000 Ba 0
K 0.25010 0.25000 0.17800 0.01000 K 0
Al(A) 0.32180 0.08120 0.82240 0.27000 Al 0
Si(A) 0.32180 0.08120 0.82240 0.73000 Si 0
Al(B) 0.40540 0.05660 0.21080 0.37000 Al 0
Si(B) 0.40540 0.05660 0.21080 0.63000 Si 0
Al(C) 0.55530 0.15820 0.53360 0.36000 Al 0
Si(C) 0.55530 0.15820 0.53360 0.64000 Si 0
Si(D) 0.90870 0.05280 0.64100 1.00000 Si 0
O1 0.35010 0.10590 0.02830 1.00000 O 0
O2 0.42180 0.12400 0.36070 1.00000 O 0
O3 0.78250 0.12110 0.54540 1.00000 O 0
O4 0.45000 0.14080 0.71500 1.00000 O 0
O5 0.08500 0.09200 0.76150 1.00000 O 0
O6 0.22280 0.99660 0.23880 1.00000 O 0
O7 0.38510 0.99210 0.79520 1.00000 O 0
O8 0.00000 0.00000 0.50000 1.00000 O 0
O9 0.57180 0.25000 0.49940 1.00000 O 0
Wat1 0.05980 0.25000 0.46990 1.00000 O 2
Wat2 0.92860 0.14740 0.15180 1.00000 O 2
Wat3 0.59960 0.25000 0.02410 1.00000 O 2
Wat4 0.06650 0.25000 0.86600 1.00000 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:50:56+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009605
