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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/2/31/04/2310404.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2310404
loop_
_publ_author_name
'Hoehne, E.'
'Dornberger-Schiff, K.'
_publ_section_title
;
 Die Kristallstruktur des wasserhaltigen Bariumsilikats Ba O Si O2 (H2 O)6
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              1298
_journal_page_last               1298
_journal_volume                  14
_journal_year                    1961
_chemical_formula_sum            'Ba H12 O9 Si'
_chemical_name_systematic        'Ba H2 Si O4 (H2 O)5'
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P -2n 2a'
_symmetry_space_group_name_H-M   'P 21 c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.43
_cell_length_b                   12.96
_cell_length_c                   15.01
_cell_volume                     1639.885
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Hoehne_ACCRA9_1961_1473.cif
_cod_data_source_block           H12Ba1O9Si1
_cod_original_sg_symbol_Hall     'P 2c -2n (z,y,-x)'
_cod_original_formula_sum        'H12 Ba1 O9 Si1'
_cod_database_code               2310404
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y,-z
x+1/2,y+1/2,-z+1/2
x,-y+1/2,z+1/2
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
O7 O-2 0.34 0.16 0.041 1 0.0
O9 O-2 0.73 0.436 0.143 1 0.0
O8 O-2 0.85 0.044 0.018 1 0.0
O10 O-2 0.77 0.422 0.354 1 0.0
O4 O-2 0.65 0.043 0.487 1 0.0
O3 O-2 0.17 0.166 0.482 1 0.0
Ba2 Ba+2 0.75 0.234 0.248 1 0.0
O17 O-2 0.67 0.185 0.062 1 0.0
Si2 Si+4 0.34 0.434 0.456 1 0.0
O12 O-2 0.08 0.298 0.287 1 0.0
O11 O-2 0.42 0.298 0.216 1 0.0
Si1 Si+4 0.16 0.434 0.065 1 0.0
O1 O-2 0.34 0.435 0.051 1 0.0
O18 O-2 0.83 0.193 0.433 1 0.0
O5 O-2 0.16 0.43 0.44 1 0.0
O16 O-2 0.5 0.179 0.369 1 0.0
O2 O-2 0.1 0.398 0.154 1 0.0
O15 O-2 0 0.18 0.121 1 0.0
O14 O-2 0.92 0.033 0.271 1 0.0
Ba1 Ba+2 0.25 0.109 0.241 1 0.0
O13 O-2 0.58 0.047 0.207 1 0.0
O6 O-2 0.42 0.426 0.364 1 0.0
