#------------------------------------------------------------------------------
#$Date: 2015-10-01 16:48:08 +0300 (Thu, 01 Oct 2015) $
#$Revision: 159479 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/33/1533338.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_1533338
loop_
_publ_author_name
'Charkin, D.O.'
'Dityat'yev, O.A.'
'Rakunov, A.B.'
'Lightfoot, F.'
'Dolgikh, V.A.'
_publ_section_title
;
 A new family of layered bismuth oxohalides
;
_journal_name_full               'Zhurnal Neorganicheskoi Khimii'
_journal_page_first              195
_journal_page_last               203
_journal_volume                  48
_journal_year                    2003
_chemical_formula_sum            'Bi3.81 Br2 Cs0.6 Nb0.4 Nd1.19 O11 Ti1.6'
_chemical_name_systematic
'Bi2 (Bi1.81 Nd1.19) (Ti1.6 Nb0.4) Cs0.6 O11 Br2'
_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                   3.857
_cell_length_b                   3.857
_cell_length_c                   23.281
_cell_volume                     346.339
_citation_journal_id_ASTM        ZNOKAQ
_cod_data_source_file            Charkin_ZNOKAQ_2003_1171.cif
_cod_data_source_block           Bi3.81Br2Cs0.6Nb0.4Nd1.19O11Ti1.6
_cod_original_cell_volume        346.3386
_cod_database_code               1533338
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
Cs1 Cs+1 0 0 0 0.6 0.0
Nb1 Nb+5 0 0 0.412 0.2 0.0
O4 O-2 0.5 0 0.5 0.5 0.0
Br1 Br-1 0.5 0.5 0.1086 1 0.0
Bi3 Bi+3 0.5 0.5 0.5 0.19 0.0
Nd1 Nd+3 0.5 0.5 0.2979 0.19 0.0
Nd2 Nd+3 0.5 0.5 0.5 0.81 0.0
Ti1 Ti+4 0 0 0.412 0.8 0.0
O1 O-2 0.5 0 0.2332 1 0.0
O2 O-2 0 0 0.3322 1 0.0
Bi2 Bi+3 0.5 0.5 0.2979 0.81 0.0
Bi1 Bi+3 0 0 0.1893 1 0.0
O3 O-2 0.5 0 0.4062 1 0.0
