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#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/65/1536572.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_1536572
loop_
_publ_author_name
'Kholodkovskaya, L.N.'
'Dolgikh, V.A.'
'Popovkin, B.A.'
_publ_section_title
;
 Crystal structure of bismuth-tellurium oxobromide Bi0.97TeO3Br0.90
;
_journal_name_full               'Zhurnal Neorganicheskoi Khimii'
_journal_page_first              2205
_journal_page_last               2209
_journal_volume                  36
_journal_year                    1991
_chemical_formula_sum            'Bi0.97 Br0.9 O3 Te'
_chemical_name_systematic        'Bi0.97 Te O3 Br0.90'
_space_group_IT_number           129
_symmetry_space_group_name_Hall  'P 4ab 2ab -1ab'
_symmetry_space_group_name_H-M   'P 4/n m m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.064
_cell_length_b                   4.064
_cell_length_c                   26.91
_cell_volume                     444.448
_citation_journal_id_ASTM        ZNOKAQ
_cod_data_source_file            Kholodkovskaya_ZNOKAQ_1991_1204.cif
_cod_data_source_block           Bi0.97Br0.9O3Te1
_cod_original_cell_volume        444.4482
_cod_original_sg_symbol_Hall     '-P 4a 2a (x-1/4,y+1/4,z)'
_cod_original_formula_sum        'Bi0.97 Br0.9 O3 Te1'
_cod_database_code               1536572
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/2,x+1/2,z
-x,-y,z
y+1/2,-x+1/2,z
x+1/2,-y+1/2,-z
y,x,-z
-x+1/2,y+1/2,-z
-y,-x,-z
-x+1/2,-y+1/2,-z
y,-x,-z
x+1/2,y+1/2,-z
-y,x,-z
-x,y,z
-y+1/2,-x+1/2,z
x,-y,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
Br2 Br-1 0.5 0 0.462 0.8 0.0
Te1 Te+4 0 0.5 0.2189 1 0.0
Bi2 Bi+3 0.5 0 0.2891 0.939 0.0
Bi1 Bi+3 0 0.5 0.0438 1 0.0
Br1 Br-1 0.5 0 0.1246 1 0.0
O2 O-2 0.5 0.5 0.224 1 0.0
O3 O-2 0.5 0.5 0.3386 1 0.0
O4 O-2 0 0.5 0.2886 1 0.0
Te2 Te+4 0 0.5 0.385 1 0.0
O1 O-2 0.5 0.5 0 1 0.0
