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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/7/22/10/7221077.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_7221077
loop_
_publ_author_name
'Sinclair, D.C.'
'Skakle, J.M.S.'
'Morrison, F.D.'
'Beales, T.P.'
'Smith, R.I.'
_publ_section_title
;
 Structure and electrical properties of oxygen-deficient hexagonal Ba Ti
 O3
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1327
_journal_page_last               1331
_journal_volume                  9
_journal_year                    1999
_chemical_formula_sum            'Ba O2.916 Ti'
_chemical_name_systematic        'Ba Ti O2.916'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.73116
_cell_length_b                   5.73116
_cell_length_c                   13.99109
_cell_volume                     397.985
_citation_journal_id_ASTM        JMACEP
_cod_data_source_file            Sinclair_JMACEP_1999_124.cif
_cod_data_source_block           Ba1O2.916Ti1
_cod_original_cell_volume        397.9855
_cod_original_formula_sum        'Ba1 O2.916 Ti1'
_cod_database_code               7221077
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-y,-x,-z+1/2
x-y,-y,-z
x,x-y,-z+1/2
y,x,-z
-x+y,y,-z+1/2
-x,-x+y,-z
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
y,x,z-1/2
-x+y,y,z
-x,-x+y,z-1/2
-y,-x,z
x-y,-y,z-1/2
x,x-y,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
O1 O-2 0.51742 0.03484 0.25 0.916 0.0
Ba1 Ba+2 0 0 0.25 1 0.0
Ti3 Ti+4 0.3333 0.6667 0.84733 1 0.0
Ti1 Ti+4 0 0 0 0.496 0.0
O2 O-2 0.83427 0.66854 0.08076 1 0.0
Ti2 Ti+3 0 0 0 0.504 0.0
Ba2 Ba+2 0.3333 0.6667 0.09649 1 0.0
