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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/2/10/72/2107265.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_2107265
loop_
_publ_author_name
'Kunz, M.'
'Armbruster, T.'
_publ_section_title
;
 Applications and limitations of the ionic potential model with
 empirically derived ion-specific repulsion parameters
;
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              609
_journal_page_last               622
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'Ba2 O8 Si2 Ti'
_chemical_name_systematic        'Ba2 (Ti O) (Si2 O7)'
_space_group_IT_number           100
_symmetry_space_group_name_Hall  'P 4 -2ab'
_symmetry_space_group_name_H-M   'P 4 b m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.642
_cell_length_b                   8.642
_cell_length_c                   5.63
_cell_volume                     420.472
_citation_journal_id_ASTM        ASBSDK
_cod_data_source_file            Kunz_ASBSDK_1992_1642.cif
_cod_data_source_block           Ba2O8Si2Ti1
_cod_original_cell_volume        420.4719
_cod_original_formula_sum        'Ba2 O8 Si2 Ti1'
_cod_database_code               2107265
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O3 O-2 0.2981 0.581 0.394 1 0.0
O2 O-2 0.1257 0.6257 -0.22 1 0.0
O1 O-2 0 0.5 0.408 1 0.0
O4 O-2 0 0 -0.218 1 0.0
Ba1 Ba+2 0.32583 0.82583 0 1 0.0
Ti1 Ti+4 0 0 0.4637 1 0.0
Si1 Si+4 0.129 0.629 0.4956 1 0.0
