#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/21/7222188.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_7222188
loop_
_publ_author_name
'Kusainova, A.M.'
'Stefanovich, S.Yu.'
'Lightfoot, P.'
'Irvine, J.T.S.'
_publ_section_title
;
 Structure-property correlations in the new ferroelectric Bi5 Pb Ti3 O14
 Cl and related layered oxyhalide intergrowth phases
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3413
_journal_page_last               3418
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'Bi5 Cl O14 Pb Ti3'
_chemical_name_systematic        'Bi5 Pb Ti3 O14 Cl'
_space_group_IT_number           123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.89371
_cell_length_b                   3.89371
_cell_length_c                   22.6747
_cell_volume                     343.771
_citation_journal_id_ASTM        JMACEP
_cod_data_source_file            Kusainova_JMACEP_2002_1974.cif
_cod_data_source_block           Bi5Cl1O14Pb1Ti3
_cod_original_cell_volume        343.7706
_cod_original_formula_sum        'Bi5 Cl1 O14 Pb1 Ti3'
_cod_database_code               7222188
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z
y,x,-z
-x,y,-z
-y,-x,-z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x,y,z
-y,-x,z
x,-y,z
y,x,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
Pb1 Pb+2 0 0 0.4126 0.167 0.0
Bi2 Bi+3 0.5 0.5 0.0969 0.833 0.0
O2 O-2 0 0 0.2636 1 0.0
Bi1 Bi+3 0 0 0.4126 0.833 0.0
Cl1 Cl-1 0.5 0.5 0.5 1 0.0
O5 O-2 0.5 0 0.362 1 0.0
Pb2 Pb+2 0.5 0.5 0.0969 0.167 0.0
Ti2 Ti+4 0 0 0.1851 1 0.0
O3 O-2 0.5 0 0 1 0.0
Pb3 Pb+2 0.5 0.5 0.3008 0.167 0.0
O4 O-2 0.5 0 0.17 1 0.0
O1 O-2 0 0 0.0851 1 0.0
Bi3 Bi+3 0.5 0.5 0.3008 0.833 0.0
Ti1 Ti+4 0 0 0 1 0.0
