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#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/15/2101577.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_2101577
loop_
_publ_author_name
'Abrahams, S. C.'
_publ_section_title
;
 New ferroelectric inorganic materials predicted in point group
 4mm
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              790
_journal_page_last               805
_journal_paper_doi               10.1107/S0108768196004594
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Ba2 O8 Si2 Ti'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2ab'
_symmetry_space_group_name_H-M   'P 4 b m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   8.5270(10)
_cell_length_b                   8.5270(10)
_cell_length_c                   5.2104(9)
_cell_volume                     378.85(9)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_cod_data_source_file            an0527.cif
_cod_data_source_block           AN0527c
_cod_database_code               2101577
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba .32701(3) .82701(3) -.00242
Ti .0 .0 .5112(5)
Si .1280(2) .6280(2) .4888(8)
O1 .0 .5 .6051(19)
O2 .1259(5) .6259(5) .1809(12)
O3 .0772(8) .7924(6) .6187(11)
O4 .0 .0 .185(2)
