#------------------------------------------------------------------------------
#$Date: 2015-10-06 16:57:01 +0300 (Tue, 06 Oct 2015) $
#$Revision: 313 $
#$URL: svn://localhost/tcod/cif/20/00/04/20000426.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_20000426
loop_
_publ_author_name
'Abrahams, S.'
_publ_section_title
;
 New ferroelectric inorganic materials predicted in point group 4<i>mm</i>
;
_journal_coeditor_code           AN0527
_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'
_space_group_IT_number           100
_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_formula_units_Z            2
_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            AN0527c.cif
_cod_data_source_block           AN0527c
_cod_depositor_comments
;
The value of _cell_formula_units_Z was guessed from dividing the
number of corresponding elements in given and calculated formulae.

Andrius Merkys
2015-09-24
;
_tcod_database_code              20000426
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
-x+1/2,y+1/2,z
-y+1/2,-x+1/2,z
x+1/2,-y+1/2,z
y+1/2,x+1/2,z
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)