#------------------------------------------------------------------------------
#$Date: 2015-10-01 16:48:17 +0300 (Thu, 01 Oct 2015) $
#$Revision: 159480 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/33/1533339.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_1533339
loop_
_publ_author_name
'Charkin, D.O.'
'Lightfoot, F.'
'Dityat'yev, O.A.'
'Rakunov, A.B.'
'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            'Bi4 Cl2 Cs0.6 Fe0.6 Nd2 O14 Ti2.4'
_chemical_name_systematic        'Bi2 (Bi2 Nd2) (Ti2.4 Fe0.6) Cs0.6 O14 Cl2'
_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                   3.844
_cell_length_b                   3.844
_cell_length_c                   26.627
_cell_volume                     393.449
_citation_journal_id_ASTM        ZNOKAQ
_cod_data_source_file            Charkin_ZNOKAQ_2003_1172.cif
_cod_data_source_block           Bi4Cl2Cs0.6Fe0.6Nd2O14Ti2.4
_cod_original_cell_volume        393.4495
_cod_database_code               1533339
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
Bi3 Bi+3 0.5 0.5 0.4199 0.35 0.0
Ti2 Ti+4 0 0 0.5 0.8 0.0
O4 O-2 0 0 0.4286 1 0.0
Fe1 Fe+3 0 0 0.3474 0.2 0.0
Nd2 Nd+3 0.5 0.5 0.4199 0.65 0.0
O1 O-2 0.5 0 0.1995 1 0.0
Bi2 Bi+3 0.5 0.5 0.2465 0.65 0.0
O2 O-2 0 0 0.2749 1 0.0
Cs1 Cs+1 0 0 0 0.6 0.0
Nd1 Nd+3 0.5 0.5 0.2465 0.35 0.0
Ti1 Ti+4 0 0 0.3474 0.8 0.0
O5 O-2 0.5 0 0.5 1 0.0
Fe2 Fe+3 0 0 0.5 0.2 0.0
Cl1 Cl-1 0.5 0.5 0.0897 1 0.0
O3 O-2 0.5 0 0.3555 1 0.0
Bi1 Bi+3 0 0 0.1512 1 0.0
