#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/52/95/1529574.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_1529574
loop_
_publ_author_name
'Aurivillius, B.'
_publ_section_title
;
 Crystal structure of Nd Bi5 O8 Cl2. Single crystal investigations on Bi3
 O4 Br and Bi12 O17 Cl2
;
_journal_name_full               'Chemica Scripta'
_journal_page_first              125
_journal_page_last               129
_journal_volume                  24
_journal_year                    1984
_chemical_formula_sum            'Bi3 Br O4'
_space_group_IT_number           52
_symmetry_space_group_name_Hall  '-P 2n 2bc'
_symmetry_space_group_name_H-M   'P n a n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7051
_cell_length_b                   5.6935
_cell_length_c                   18.949
_cell_volume                     615.501
_citation_journal_id_ASTM        CSRPB9
_cod_data_source_file            Aurivillius_CSRPB9_1984_1104.cif
_cod_data_source_block           Bi3Br1O4
_cod_original_cell_volume        615.5012
_cod_original_sg_symbol_Hall     '-P 2a 2bc (-x,z,y)'
_cod_original_formula_sum        'Bi3 Br1 O4'
_cod_database_code               1529574
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y,-z
x,-y+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
-x,-y,-z
x-1/2,-y,z
-x,y-1/2,z-1/2
x-1/2,y-1/2,-z-1/2
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
Bi2 Bi+3 0.20168 0.20675 0.14255 1 0.0
O1 O-2 0.482 0.0379 0.0893 1 0.0
O2 O-2 0.591 0.581 0.0604 1 0.0
Bi1 Bi+3 0.25 0.70584 0 1 0.0
Br1 Br-1 0.7199 0.25 0.25 1 0.0
